Merge remote-tracking branch 'origin/development' into config_from_dream3D

.gitlab-ci.yml

@@ -95,7 +95,7 @@ checkout:
     - release
 
 ###################################################################################################
-Pytest_python:
+pytest_python:
   stage: python
   script:
     - cd $DAMASKROOT/python
@@ -252,7 +252,7 @@ setup_mesh:
     - release
 
 ###################################################################################################
-Pytest_grid:
+pytest_fortran:
   stage: grid
   script:
     - module load $IntelCompiler $MPI_Intel $PETSc_Intel
@@ -287,14 +287,6 @@ J2_plasticBehavior:
     - master
     - release
 
-Marc_elementLib:
-  stage: marc
-  script:
-    - module load $IntelMarc $HDF5Marc $MSC
-    - Marc_elementLib/test.py
-  except:
-    - master
-    - release
 
 ###################################################################################################
 SpectralRuntime:

DAMASK_prerequisites.sh

@@ -84,7 +84,7 @@ for executable in python python3; do
 done
 secondLevel "Details on $DEFAULT_PYTHON:"
 echo $(ls -la $(which $DEFAULT_PYTHON))
-for module in numpy scipy pandas;do
+for module in numpy scipy pandas matplotlib yaml h5py;do
   thirdLevel $module
   $DEFAULT_PYTHON -c "import $module; \
                       print('Version: {}'.format($module.__version__)); \
@@ -94,10 +94,6 @@ thirdLevel vtk
 $DEFAULT_PYTHON -c "import vtk; \
                     print('Version: {}'.format(vtk.vtkVersion.GetVTKVersion())); \
                     print('Location: {}'.format(vtk.__file__))"
-thirdLevel h5py
-$DEFAULT_PYTHON -c "import h5py; \
-                    print('Version: {}'.format(h5py.version.version)); \
-                    print('Location: {}'.format(h5py.__file__))"
 
 firstLevel "GNU Compiler Collection"
 for executable in gcc g++ gfortran ;do

LICENSE

@@ -1,4 +1,4 @@
-Copyright 2011-20 Max-Planck-Institut für Eisenforschung GmbH
+Copyright 2011-21 Max-Planck-Institut für Eisenforschung GmbH
 
 DAMASK is free software: you can redistribute it and/or modify
 it under the terms of the GNU General Public License as published by

PRIVATE

@@ -1 +1 @@
-Subproject commit 45ef93dbfa3e0e6fa830914b3632e188c308a099
+Subproject commit 13dfa0ee9d702782f0b7999f3f7fb2384f58d768

VERSION

@@ -1 +1 @@
-v3.0.0-alpha2-173-g584c7cc3a
+v3.0.0-alpha2-602-ge2d4ab427

env/CONFIG

@@ -1,5 +1,5 @@
 # "set"-syntax needed only for tcsh (but works with bash and zsh)
-set DAMASK_NUM_THREADS  = 4
+set OMP_NUM_THREADS  = 4
 
 set MSC_ROOT         = /opt/msc
 set MSC_VERSION      = 2020

env/DAMASK.csh

@@ -1,54 +0,0 @@
-# sets up an environment for DAMASK on tcsh
-# usage:  source DAMASK_env.csh
-
-set CALLED=($_)
-set ENV_ROOT=`dirname $CALLED[2]`
-set DAMASK_ROOT=`python3 -c "import os,sys; print(os.path.realpath(os.path.expanduser(sys.argv[1])))" $ENV_ROOT"/../"`
-
-source $ENV_ROOT/CONFIG
-
-set path = ($DAMASK_ROOT/bin $path)
-
-set SOLVER=`which DAMASK_grid`
-if ( "x$DAMASK_NUM_THREADS" == "x" ) then
-  set DAMASK_NUM_THREADS=1
-endif
-
-# currently, there is no information that unlimited stack size causes problems
-# still, http://software.intel.com/en-us/forums/topic/501500 suggest to fix it
-# more info https://jblevins.org/log/segfault
-#           https://stackoverflow.com/questions/79923/what-and-where-are-the-stack-and-heap
-#           http://superuser.com/questions/220059/what-parameters-has-ulimit
-limit stacksize unlimited  # maximum stack size (kB)
-
-# disable output in case of scp
-if ( $?prompt ) then
-  echo ''
-  echo Düsseldorf Advanced Materials Simulation Kit --- DAMASK
-  echo Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf
-  echo https://damask.mpie.de
-  echo
-  echo Using environment with ...
-  echo "DAMASK             $DAMASK_ROOT"
-  echo "Grid Solver        $SOLVER"
-  if ( $?PETSC_DIR) then
-    echo "PETSc location     $PETSC_DIR"
-  endif
-  if ( $?MSC_ROOT) then
-    echo "MSC.Marc/Mentat    $MSC_ROOT"
-  endif
-  echo
-  echo "Multithreading     DAMASK_NUM_THREADS=$DAMASK_NUM_THREADS"
-  echo `limit datasize`
-  echo `limit stacksize`
-  echo
-endif
-
-setenv DAMASK_NUM_THREADS $DAMASK_NUM_THREADS
-if ( ! $?PYTHONPATH ) then
-  setenv PYTHONPATH $DAMASK_ROOT/python
-else
-  setenv PYTHONPATH $DAMASK_ROOT/python:$PYTHONPATH
-endif
-setenv MSC_ROOT
-setenv MSC_VERSION

env/DAMASK.sh

@@ -38,7 +38,7 @@ PATH=${DAMASK_ROOT}/bin:$PATH
 SOLVER=$(type -p DAMASK_grid || true 2>/dev/null)
 [ "x$SOLVER" == "x" ] && SOLVER=$(blink 'Not found!')
 
-[ "x$DAMASK_NUM_THREADS" == "x" ] && DAMASK_NUM_THREADS=1
+[ "x$OMP_NUM_THREADS" == "x" ] && OMP_NUM_THREADS=1
 
 # currently, there is no information that unlimited stack size causes problems
 # still, http://software.intel.com/en-us/forums/topic/501500 suggest to fix it
@@ -66,7 +66,7 @@ if [ ! -z "$PS1" ]; then
   echo -n "MSC.Marc/Mentat    "
   [ -d $MSC_ROOT ] && echo $MSC_ROOT || blink $MSC_ROOT
   echo
-  echo "Multithreading     DAMASK_NUM_THREADS=$DAMASK_NUM_THREADS"
+  echo "Multithreading     OMP_NUM_THREADS=$OMP_NUM_THREADS"
   echo -n "heap  size         "
    [[ "$(ulimit -d)" == "unlimited" ]] \
    && echo "unlimited" \
@@ -86,11 +86,13 @@ if [ ! -z "$PS1" ]; then
   echo
 fi
 
-export DAMASK_NUM_THREADS
+export OMP_NUM_THREADS
+export MSC_ROOT
+export MSC_VERSION
+export DAMASK_ROOT
 export PYTHONPATH=$DAMASK_ROOT/python:$PYTHONPATH
 
 for var in BASE STAT SOLVER BRANCH; do
   unset "${var}"
 done
 unset "ENV_ROOT"
-unset "DAMASK_ROOT"

env/DAMASK.zsh

@@ -30,7 +30,7 @@ PATH=${DAMASK_ROOT}/bin:$PATH
 SOLVER=$(which DAMASK_grid || true 2>/dev/null)
 [[ "x$SOLVER" == "x" ]] && SOLVER=$(blink 'Not found!')
 
-[[ "x$DAMASK_NUM_THREADS" == "x" ]] && DAMASK_NUM_THREADS=1
+[[ "x$OMP_NUM_THREADS" == "x" ]] && OMP_NUM_THREADS=1
 
 # currently, there is no information that unlimited stack size causes problems
 # still, http://software.intel.com/en-us/forums/topic/501500 suggest to fix it
@@ -60,7 +60,7 @@ if [ ! -z "$PS1" ]; then
   echo -n "MSC.Marc/Mentat    "
   [ -d $MSC_ROOT ] && echo $MSC_ROOT || blink $MSC_ROOT
   echo
-  echo "Multithreading     DAMASK_NUM_THREADS=$DAMASK_NUM_THREADS"
+  echo "Multithreading     OMP_NUM_THREADS=$OMP_NUM_THREADS"
   echo -n "heap  size         "
    [[ "$(ulimit -d)" == "unlimited" ]] \
    && echo "unlimited" \
@@ -80,11 +80,13 @@ if [ ! -z "$PS1" ]; then
   echo
 fi
 
-export DAMASK_NUM_THREADS
+export OMP_NUM_THREADS
+export MSC_ROOT
+export MSC_VERSION
+export DAMASK_ROOT
 export PYTHONPATH=$DAMASK_ROOT/python:$PYTHONPATH
 
 for var in SOLVER BRANCH; do
   unset "${var}"
 done
 unset "ENV_ROOT"
-unset "DAMASK_ROOT"

examples/ConfigFiles/Homogenization_multiField.config

@@ -1,8 +0,0 @@
-[SX]
-type	isostrain
-Ngrains	1
-{./Homogenization_Damage_NonLocal.config}
-{./Homogenization_Thermal_Conduction.config}
-{./Homogenization_VacancyFlux_CahnHilliard.config}
-{./Homogenization_Porosity_PhaseField.config}
-{./Homogenization_HydrogenFlux_CahnHilliard.config}

examples/ConfigFiles/Microstructure_DP_Steel.config

@@ -1,4 +0,0 @@
-[DP_Steel]
-crystallite 1
-(constituent)	phase	1	texture	1 fraction	0.82
-(constituent)	phase	2	texture	2	fraction	0.18 

examples/ConfigFiles/Phase_Dislotwin_TWIP-Steel-FeMnC.config

@@ -1,64 +0,0 @@
-[TWIP_Steel_FeMnC]
-
-elasticity          hooke
-plasticity          dislotwin
-
-(output)           rho_mob
-(output)           rho_dip
-(output)           gamma_sl
-(output)           lambda_sl
-(output)           tau_pass
-(output)           f_tw
-(output)           lambda_tw
-(output)           tau_hat_tw
-(output)           f_tr
-
-
-### Material parameters ###
-lattice_structure	fcc
-C11                   175.0e9       # From Music et al. Applied Physics Letters 91, 191904 (2007)
-C12                   115.0e9
-C44                   135.0e9
-grainsize             2.0e-5        # Average grain size [m]
-SolidSolutionStrength 1.5e8         # Strength due to elements in solid solution
-
-### Dislocation glide parameters ###
-Nslip               12
-slipburgers         2.56e-10        # Burgers vector of slip system [m]
-rhoedgedip0         1.0             # Initial dislocation density [m/m**3]
-rhoedge0            1.0e12          # Initial dislocation density [m/m**3]
-v0                  1.0e-4          # Initial glide velocity [m/s]
-Qedge               3.7e-19         # Activation energy for dislocation glide [J]
-p_slip              1.0             # p-exponent in glide velocity
-q_slip              1.0             # q-exponent in glide velocity
-
-# hardening of glide
-CLambdaSlip         10.0            # Adj. parameter controlling dislocation mean free path
-D0                  4.0e-5          # Vacancy diffusion prefactor [m**2/s]
-Qsd                 4.5e-19         # Activation energy for climb [J]
-Catomicvolume       1.0             # Adj. parameter controlling the atomic volume [in b^3]
-Cedgedipmindistance 1.0             # Adj. parameter controlling the minimum dipole distance [in b]
-interactionSlipSlip 0.122 0.122 0.625 0.07 0.137 0.122 # Interaction coefficients (Kubin et al. 2008)
-
-### Shearband parameters ###
-shearbandresistance 180e6
-shearbandvelocity   0e-4            # set to zero to turn shear banding of
-QedgePerSbSystem    3.7e-19         # Activation energy for shear banding [J]
-p_shearband         1.0             # p-exponent in glide velocity
-q_shearband         1.0             # q-exponent in glide velocity
-
-### Twinning parameters ###
-Ntwin               12
-twinburgers         1.47e-10        # Burgers vector of twin system [m]
-twinsize            5.0e-8          # Twin stack mean thickness [m]	
-L0_twin             442.0           # Length of twin nuclei in Burgers vectors
-maxtwinfraction     1.0             # Maximum admissible twin volume fraction
-xc_twin             1.0e-9          # critical distance for formation of twin nucleus
-VcrossSlip          1.67e-29        # cross slip volume
-r_twin              10.0            # r-exponent in twin formation probability
-Cmfptwin            1.0             # Adj. parameter controlling twin mean free path
-Cthresholdtwin      1.0             # Adj. parameter controlling twin threshold stress
-interactionSlipTwin 0.0 1.0 1.0     # Dislocation-Twin interaction coefficients
-interactionTwinTwin 0.0 1.0         # Twin-Twin interaction coefficients
-SFE_0K              -0.0396         # stacking fault energy at zero K; TWIP steel: -0.0526; Cu: -0.0396
-dSFE_dT             0.0002          # temperature dependance of stacking fault energy

examples/ConfigFiles/Phase_Dislotwin_TWIP-Steel-FeMnC.yaml

@@ -0,0 +1,41 @@
+TWIP_Steel_FeMnC:
+  lattice: cF
+  mechanics:
+    elasticity: {type: hooke, C_11: 175.0e9, C_12: 115.0e9, C_44: 135.0e9}
+    plasticity:
+      type: dislotwin
+      output: [rho_mob, rho_dip, gamma_sl, Lambda_sl, tau_pass, f_tw, Lambda_tw, tau_hat_tw, f_tr]
+      D: 2.0e-5
+      N_sl: [12]
+      b_sl: [2.56e-10]
+      rho_mob_0: [1.0e12]
+      rho_dip_0: [1.0]
+      v_0: [1.0e4]
+      Q_s: [3.7e-19]
+      p_sl: [1.0]
+      q_sl: [1.0]
+      tau_0: [1.5e8]
+      i_sl: [10.0]                 # Adj. parameter controlling dislocation mean free path
+      D_0: 4.0e-5                  # Vacancy diffusion prefactor  / m^2/s
+      D_a: 1.0                     # minimum dipole distance / b
+      Q_cl: 4.5e-19                # Activation energy for climb / J
+      h_sl_sl: [0.122, 0.122, 0.625, 0.07, 0.137, 0.122]  # Interaction coefficients (Kubin et al. 2008)
+# shear band parameters
+      xi_sb: 180.0e6
+      Q_sb: 3.7e-19
+      p_sb: 1.0
+      q_sb: 1.0
+      v_sb: 0.0                    # set to 0, to turn it off
+# twinning parameters
+      N_tw: [12]
+      b_tw: [1.47e-10]             # Burgers vector length of twin system / b
+      t_tw: [5.0e-8]               # Twin stack mean thickness / m
+      L_tw: 442.0                  # Length of twin nuclei / b
+      x_c_tw: 1.0e-9               # critical distance for formation of twin nucleus / m
+      V_cs:  1.67e-29              # cross slip volume / m^3
+      p_tw: [10.0]                 # r-exponent in twin formation probability
+      i_tw: 1.0                    # Adj. parameter controlling twin mean free path
+      h_sl_tw: [0.0, 1.0, 1.0]     # dislocation-twin interaction coefficients
+      h_tw_tw: [0.0, 1.0]          # twin-twin interaction coefficients
+      Gamma_sf_0K: -0.0396         # stacking fault energy / J/m^2 at zero K; TWIP steel: -0.0526; Cu: -0.0396
+      dGamma_sf_dT: 0.0002         # temperature dependence / J/(m^2 K) of stacking fault energy

examples/ConfigFiles/Phase_Dislotwin_Tungsten.config

@@ -1,36 +0,0 @@
-[Tungsten]
-
-elasticity          hooke
-plasticity          dislotwin
-
-### Material parameters ###
-lattice_structure     bcc
-C11                   523.0e9       # From Marinica et al. Journal of Physics: Condensed Matter(2013)
-C12                   202.0e9
-C44                   161.0e9
-
-grainsize             2.0e-5        # Average grain size [m]
-SolidSolutionStrength 1.5e8         # Strength due to elements in solid solution
-
-### Dislocation glide parameters ###
-#per family
-Nslip               12 
-slipburgers         2.72e-10        # Burgers vector of slip system [m]
-rhoedge0            1.0e12          # Initial edge dislocation density [m/m**3]
-rhoedgedip0         1.0             # Initial edged dipole dislocation density [m/m**3]
-v0                  1.0e-4          # Initial glide velocity [m/s]
-Qedge               2.725e-19       # Activation energy for dislocation glide [J]
-p_slip              0.78            # p-exponent in glide velocity
-q_slip              1.58            # q-exponent in glide velocity
-tau_peierls         2.03e9          # peierls stress (for bcc)
-dipoleformationfactor 0             # to have hardening due to dipole formation off
-
-#hardening
-CLambdaSlip         10.0            # Adj. parameter controlling dislocation mean free path
-D0                  4.0e-5          # Vacancy diffusion prefactor [m**2/s]
-Qsd                 4.5e-19         # Activation energy for climb [J]
-Catomicvolume       1.0             # Adj. parameter controlling the atomic volume [in b]
-Cedgedipmindistance 1.0             # Adj. parameter controlling the minimum dipole distance [in b]
-interaction_slipslip    1 1 1.4 1.4 1.4 1.4
-
-

examples/ConfigFiles/Phase_Dislotwin_Tungsten.yaml

@@ -0,0 +1,21 @@
+Tungsten:
+  lattice: cI
+  mechanics:
+    elasticity: {type: hooke, C_11: 523.0e9, C_12: 202.0e9, C_44: 161.0e9} # Marinica et al. Journal of Physics: Condensed Matter(2013)
+    plasticity:
+      type: dislotwin
+      D: 2.0e-5              # Average grain size / m
+      N_sl: [12]
+      b_sl: [2.72e-10]       # Burgers vector length of slip families / m
+      rho_mob_0: [1.0e12]
+      rho_dip_0: [1.0]
+      v_0: [1.0e4]           # Initial glide velocity / m/s
+      Q_s: [2.725e-19]       # Activation energy for dislocation glide / J
+      p_sl: [0.78]           # p-exponent in glide velocity
+      q_sl: [1.58]           # q-exponent in glide velocity
+      tau_0: [1.5e8]         # solid solution strength / Pa
+      i_sl: [10.0]           # Adj. parameter controlling dislocation mean free path
+      D_0: 4.0e-5            # Vacancy diffusion prefactor / m^2/s
+      D_a: 1.0               # minimum dipole distance / b
+      Q_cl: 4.5e-19          # Activation energy for climb / J
+      h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]

examples/ConfigFiles/Phase_Hydrogen.config

@@ -1,3 +0,0 @@
-hydrogenflux_diffusion11        1.0
-hydrogenflux_mobility11         1.0
-hydrogenVolume                  1e-28

examples/ConfigFiles/Phase_Isotropic_AluminumIsotropic.yaml

@@ -1,9 +1,9 @@
 # Kuo, J. C., Mikrostrukturmechanik von Bikristallen mit Kippkorngrenzen. Shaker-Verlag 2004. http://edoc.mpg.de/204079
 Aluminum:
-  mechanics:
   lattice: aP
-    elasticity: {C_11: 110.9e9, C_12: 58.34e9, type: hooke}
+  mechanics:
-    output: [F, P, Fe, Fp, Lp]
+    output: [F, P, F_e, F_p, L_p]
+    elasticity: {type: hooke, C_11: 110.9e9, C_12: 58.34e9}
     plasticity:
       type: isotropic
       output: [xi]

examples/ConfigFiles/Phase_Isotropic_FreeSurface.yaml

@@ -1,9 +1,8 @@
-# Maiti and Eisenlohr 2018 Scripta Materialia
 Air:
-  mechanics:
   lattice: aP
-    elasticity: {C_11: 10e9, C_12: 0.0, type: hooke}
+  mechanics:
-    output: [F, P, Fe, Fp, Lp]
+    output: [F, P, F_e, F_p, L_p]
+    elasticity: {type: hooke, C_11: 1e8, C_12: 1e6}
     plasticity:
       type: isotropic
       output: [xi]
@@ -14,4 +13,4 @@ Air:
       M: 3
       h_0: 1e6
       a: 2
-      dilatation: true
+      dilatation: True

examples/ConfigFiles/Phase_Phenopowerlaw_Aluminum.config

@@ -1,21 +0,0 @@
-[Aluminum]
-elasticity              hooke
-plasticity              phenopowerlaw
-
-(output)                resistance_slip
-(output)                accumulatedshear_slip
-
-lattice_structure       fcc
-Nslip                   12                # per family
-
-c11                     106.75e9
-c12                     60.41e9
-c44                     28.34e9
-
-gdot0_slip              0.001
-n_slip                  20
-tau0_slip                 31e6                # per family
-tausat_slip               63e6                # per family
-a_slip                  2.25
-h0_slipslip             75e6
-interaction_slipslip    1 1 1.4 1.4 1.4 1.4

examples/ConfigFiles/Phase_Phenopowerlaw_Aluminum.yaml

@@ -0,0 +1,16 @@
+Aluminum:
+  lattice: cF
+  mechanics:
+    output: [F, P, F_e, F_p, L_p, O]
+    elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
+    plasticity:
+      N_sl: [12]
+      a_sl: 2.25
+      dot_gamma_0_sl: 0.001
+      h_0_sl_sl: 75e6
+      h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
+      n_sl: 20
+      output: [xi_sl, gamma_sl]
+      type: phenopowerlaw
+      xi_0_sl: [31e6]
+      xi_inf_sl: [63e6]

examples/ConfigFiles/Phase_Phenopowerlaw_BCC-Ferrite.yaml

@@ -2,8 +2,8 @@
 # Tasan et.al. 2015 International Journal of Plasticity
 # Diehl et.al. 2015 Meccanica
 Ferrite:
-  mechanics:
   lattice: cI
+  mechanics:
     elasticity: {C_11: 233.3e9, C_12: 135.5e9, C_44: 118.0e9, type: hooke}
     plasticity:
       N_sl: [12, 12]

examples/ConfigFiles/Phase_Phenopowerlaw_BCC-Martensite.yaml

@@ -2,8 +2,8 @@
 # Tasan et.al. 2015 International Journal of Plasticity
 # Diehl et.al. 2015 Meccanica
 Martensite:
-  mechanics:
   lattice: cI
+  mechanics:
     elasticity: {C_11: 417.4e9, C_12: 242.4e9, C_44: 211.1e9, type: hooke}
     plasticity:
       N_sl: [12, 12]

examples/ConfigFiles/Phase_Phenopowerlaw_Gold.config

@@ -1,27 +0,0 @@
-# parameters fitted by D. Ma to:
-# I. Kovács, G. Vörös
-# On the mathematical description of the tensile stress-strain curves of polycrystalline face centered cubic metals
-# International Journal of Plasticity, Volume 12, Issue 1, 1996, Pages 35–43
-# DOI: 10.1016/S0749-6419(95)00043-7
-
-[gold_phenopowerlaw]
-elasticity              hooke
-plasticity              phenopowerlaw
-
-(output)                resistance_slip
-
-lattice_structure       fcc
-Nslip                   12              # per family
-
-c11                     191.0e9
-c12                     162.0e9
-c44                     42.20e9
-
-gdot0_slip              0.001
-n_slip                  83.3
-tau0_slip               26.25e6                # per family
-tausat_slip             53.00e6                # per family
-a_slip                  1.0
-h0_slipslip             75e6
-interaction_slipslip    1 1 1.4 1.4 1.4 1.4
-

examples/ConfigFiles/Phase_Phenopowerlaw_Gold.yaml

@@ -0,0 +1,21 @@
+# parameters fitted by D. Ma to:
+# On the mathematical description of the tensile stress-strain curves of polycrystalline face centered cubic metals
+# International Journal of Plasticity, Volume 12, Issue 1, 1996, Pages 35-43
+# DOI: 10.1016/S0749-6419(95)00043-7
+
+Gold:
+  lattice: cF
+  mechanics:
+    output: [F, P, F_e, F_p, L_p, O]
+    elasticity: {type: hooke, C_11: 191e9, C_12: 162e9, C_44: 42.2e9}
+    plasticity:
+      type: phenopowerlaw
+      output: [xi_sl]
+      N_sl: [12]
+      n_sl: 83
+      dot_gamma_0_sl: 0.001
+      h_0_sl_sl: 75e6
+      h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
+      a_sl: 1.0
+      xi_0_sl: [26e6]
+      xi_inf_sl: [53e6]

examples/ConfigFiles/Phase_Phenopowerlaw_Magnesium.config

@@ -1,56 +0,0 @@
-#-------------------#
-<phase>
-#-------------------#
-/echo/
-[Mg]
-plasticity            phenopowerlaw
-elasticity            hooke
-
-(output)                resistance_slip
-(output)                resistance_twin
-
-lattice_structure       hex
-c/a                     1.62350                          # from Tromans 2011, Elastic Anisotropy of HCP Metal Crystals and Polycrystals
-c11                     59.3e9                           #  - " -
-c33                     61.5e9                           #  - " -
-c44                     16.4e9                           #  - " -
-c12                     25.7e9                           #  - " -
-c13                     21.4e9                           #  - " -
-
-#                      basal  prism  prism pyr(a) pyr(c+a) pyr(c+a)
-Nslip                  3      3      0      6        0      6      # from Agnew et al 2006, Validating a polycrystal model for the elastoplastic response of mg alloy AZ32 using in situ neutron diffraction
-#                      T1 C1 T2 C2         
-Ntwin                  6  0  0  6                                  #  - " - 
-#                      basal  prism  prism pyr(a) pyr(c+a) pyr(c+a)
-tau0_slip               10.0e6  55.0e6  0   60.0e6  0.0   60.0e6     #  - " - table 1, pyr(a) set to pyr(c+a)
-tausat_slip             40.0e6 135.0e6  0  150.0e6  0.0  150.0e6     #  - " - table 1, pyr(a) set to pyr(c+a)
-#                      T1    C1   T2   C2 
-tau0_twin              40e6  0.0  0.0  60.0e6                        #  - " - table 1, compressive twin guessed by Steffi, tensile twin modified to match experimental results
-
-h0_twintwin           50.0e6                                         #  - " - table 1, same range as theta_0
-h0_slipslip          500.0e6                                         #  - " - table 1, same range as theta_0
-h0_twinslip          150.0e6                                         # guessing
-
-interaction_slipslip    1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1    1 1 1 1 1 1 1 1 1 1    1 1 1 1 1 1 1 1 1 1   1 1  # just guessing
-interaction_twintwin    1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1                                                      #  - " - 
-interaction_sliptwin    1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1    1 1 1 1                                           #  - " - 
-interaction_twinslip    1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1    1 1 1 1                                           #  - " - 
-
-
-
-####################################################
-# open for discussion
-####################################################
-n_twin                  20
-n_slip                  20
-
-gdot0_twin              0.001
-gdot0_slip              0.001
-
-twin_b                  0
-twin_c                  0
-twin_d                  20
-twin_e                  20
-
-a_slip                  2.25
-s_pr                    10.0                  # push-up factor for slip saturation due to twinning

examples/ConfigFiles/Phase_Phenopowerlaw_Magnesium.yaml

@@ -0,0 +1,31 @@
+# Tromans 2011, Elastic Anisotropy of HCP Metal Crystals and Polycrystals
+Magnesium:
+  lattice: hP
+  c/a: 1.62350
+  mechanics:
+    output: [F, P, F_e, F_p, L_p, O]
+    elasticity: {C_11: 59.3e9, C_12: 25.7e9, C_13: 21.4e9, C_33: 61.5e9, C_44: 16.4e9, type: hooke}
+    plasticity:
+      N_sl: [3, 3, 0, 6, 0, 6]
+      N_tw: [6, 0, 0, 6]
+      h_0_tw_tw: 50.0e6
+      h_0_sl_sl: 500.0e6
+      h_0_tw_sl: 150.0e6
+      h_sl_sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
+      h_tw_tw: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
+      h_sl_tw: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
+      h_tw_sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
+      output: [xi_sl, xi_tw]
+      type: phenopowerlaw
+      xi_0_sl: [10.0e6, 55.0e6, 0, 60.0e6, 0.0, 60.0e6]
+      xi_inf_sl: [40.0e6, 135.0e6, 0, 150.0e6, 0.0, 150.0e6]
+      xi_0_tw: [40e6, 0.0, 0.0, 60.0e6]
+####################################################
+# open for discussion
+####################################################
+      a_sl: 2.25
+      dot_gamma_0_sl: 0.001
+      dot_gamma_0_tw: 0.001
+      n_sl: 20
+      n_tw: 20
+      f_sl_sat_tw: 10.0

examples/ConfigFiles/Phase_Phenopowerlaw_cpTi-alpha.config

@@ -1,23 +0,0 @@
-[cpTi-alpha]
-plasticity	phenopowerlaw
-elasticity	hooke
-
-lattice_structure	hex
-covera_ratio	1.587
-
-# M. Levy, Handbook of Elastic Properties of Solids, Liquids, and Gases (2001)
-c11	160.0e9
-c12	 90.0e9
-c13	 66.0e9
-c33	181.7e9
-c44	 46.5e9
-# C. Zambaldi, "Orientation informed nanoindentation of a-titanium: Indentation pileup in hexagonal metals deforming by prismatic slip", J. Mater. Res., Vol. 27, No. 1, Jan 14, 2012
-gdot0_slip	0.001
-n_slip	20
-nslip	            3        3 0        6
-tau0_slip	  349.3e6    150e6 0 1107.9e6
-tausat_slip	  568.6e6 1502.2e6 0 3420.1e6
-a_slip	2
-h0_slipslip	15e6
-
-interaction_slipslip	1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1

examples/ConfigFiles/Phase_Phenopowerlaw_cpTi.yaml

@@ -0,0 +1,20 @@
+# M. Levy, Handbook of Elastic Properties of Solids, Liquids, and Gases (2001)
+# C. Zambaldi, "Orientation informed nanoindentation of a-titanium: Indentation pileup in hexagonal metals deforming by prismatic slip", J. Mater. Res., Vol. 27, No. 1, Jan 14, 2012
+# Better use values from L. Wang, Z. Zheng, H. Phukan, P. Kenesei, J.-S. Park, J. Lind, R.M. Suter, T.R. Bieler, Direct measurement of critical resolved shear stress of prismatic and basal slip in polycrystalline Ti using high energy X-ray diffraction microscopy, Acta Mater 2017
+cpTi:
+  lattice: hP
+  c/a: 1.587
+  mechanics:
+    output: [F, P, F_e, F_p, L_p, O]
+    elasticity: {C_11: 160.0e9, C_12: 90.0e9, C_13: 66.0e9, C_33: 181.7e9, C_44: 46.5e9, type: hooke}
+    plasticity:
+      N_sl: [3, 3, 0, 6, 12]
+      a_sl: 2.0
+      dot_gamma_0_sl: 0.001
+      h_0_sl_sl: 200e6
+      h_sl_sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
+      n_sl: 20
+      output: [gamma_sl]
+      type: phenopowerlaw
+      xi_0_sl: [0.15e9, 0.09e9, 0, 0.20e9, 0.25e9]
+      xi_inf_sl: [0.24e9, 0.5e9, 0, 0.6e9, 0.8e9]

examples/ConfigFiles/Texture_Gauss_001.config

@@ -1,2 +0,0 @@
-[001]
-(gauss)		phi1	0.000	Phi	0.000	phi2	0.000

examples/ConfigFiles/Texture_Gauss_101.config

@@ -1,2 +0,0 @@
-[101]
-(gauss)		phi1	0.000	Phi	45.000	phi2	90.000

examples/ConfigFiles/Texture_Gauss_111.config

@@ -1,2 +0,0 @@
-[111]
-(gauss)		phi1	0.000	Phi	54.7356	phi2	45.000

examples/ConfigFiles/Texture_Gauss_123.config

@@ -1,2 +0,0 @@
-[123]
-(gauss)		phi1	209.805	Phi	29.206	phi2	63.435

examples/ConfigFiles/material.config

@@ -1,20 +0,0 @@
-# The material.config file needs to specify five parts:
-# homogenization, microstructure, crystallite, phase, and texture.
-# You can either put the full text in here or include suited separate files
-
-<homogenization>
-{./Homogenization_Isostrain_SX.config}
-
-<microstructure>
-[one_only]
-crystallite 1
-(constituent)   phase   1   texture 1 fraction  1.0
-
-<crystallite>
-{./Crystallite_All.config}
-
-<phase>
-{./Phase_Phenopowerlaw_Aluminum.config}
-
-<texture>
-{./Texture_Gauss_001.config}

examples/SpectralMethod/Polycrystal/shearXY.yaml

@@ -1,9 +0,0 @@
-step:
-  - mechanics:
-      dot_F: [0,    0, 0,
-              1e-3, 0, 0,
-              0,    0, 0]
-    discretization:
-      t: 60
-      N: 120
-      f_out: 20

examples/SpectralMethod/Polycrystal/shearZX.yaml

@@ -1,10 +0,0 @@
----
-step:
-  - mechanics:
-      dot_F: [0, 0, 1e-3,
-              0, 0,    0,
-              0, 0,    0]
-    discretization:
-      t: 60
-      N: 120
-      f_out: 20

examples/SpectralMethod/Polycrystal/tensionX.yaml

@@ -1,25 +0,0 @@
----
-
-step:
-  - mechanics:
-      dot_F: [1.0e-3, 0, 0,
-              0,      x, 0,
-              0,      0, x]
-      P: [x, x, x,
-          x, 0, x,
-          x, x, 0]
-    discretization:
-      t: 10
-      N: 40
-      f_out: 4
-  - mechanics:
-      dot_F: [1.0e-3, 0, 0,
-              0,      x, 0,
-              0,      0, x]
-      P: [x, x, x,
-          x, 0, x,
-          x, x, 0]
-    discretization:
-      t: 60
-      N: 60
-      f_out: 4

examples/grid/material.yaml

@@ -2,108 +2,108 @@
 homogenization:
   SX:
     N_constituents: 1
-    mechanics: {type: none}
+    mechanics: {type: pass}
 
 material:
   - homogenization: SX
     constituents:
       - phase: Aluminum
-        fraction: 1.0
+        v: 1.0
         O: [1.0, 0.0, 0.0, 0.0]
   - homogenization: SX
     constituents:
       - phase: Aluminum
-        fraction: 1.0
+        v: 1.0
         O: [0.7936696712125002, -0.28765777461664166, -0.3436487135089419, 0.4113964260949434]
   - homogenization: SX
     constituents:
       - phase: Aluminum
-        fraction: 1.0
+        v: 1.0
         O: [0.3986143167493579, -0.7014883552495493, 0.2154871765709027, 0.5500781677772945]
   - homogenization: SX
     constituents:
       - phase: Aluminum
-        fraction: 1.0
+        v: 1.0
         O: [0.28645844315788244, -0.022571491243423537, -0.467933059311115, -0.8357456192708106]
   - homogenization: SX
     constituents:
       - phase: Aluminum
-        fraction: 1.0
+        v: 1.0
         O: [0.33012772942625784, -0.6781865350268957, 0.6494525351030648, 0.09638521992649676]
   - homogenization: SX
     constituents:
       - phase: Aluminum
-        fraction: 1.0
+        v: 1.0
         O: [0.43596817439583935, -0.5982537129781701, 0.046599032277502436, 0.6707106499919265]
   - homogenization: SX
     constituents:
       - phase: Aluminum
-        fraction: 1.0
+        v: 1.0
         O: [0.169734823419553, -0.699615227367322, -0.6059581215838098, -0.33844257746495854]
   - homogenization: SX
     constituents:
       - phase: Aluminum
-        fraction: 1.0
+        v: 1.0
         O: [0.9698864809294915, 0.1729052643205874, -0.15948307917616958, 0.06315956884687175]
   - homogenization: SX
     constituents:
       - phase: Aluminum
-        fraction: 1.0
+        v: 1.0
         O: [0.46205660912967883, 0.3105054068891252, -0.617849551030653, 0.555294529545738]
   - homogenization: SX
     constituents:
       - phase: Aluminum
-        fraction: 1.0
+        v: 1.0
         O: [0.4512443497461787, -0.7636045534540555, -0.04739348426715133, -0.45939142396805815]
   - homogenization: SX
     constituents:
       - phase: Aluminum
-        fraction: 1.0
+        v: 1.0
         O: [0.2161856212656443, -0.6581450184826598, -0.5498086209601588, 0.4667112513346289]
   - homogenization: SX
     constituents:
       - phase: Aluminum
-        fraction: 1.0
+        v: 1.0
         O: [0.8753220715350803, -0.4561599367657419, -0.13298279533852678, -0.08969369719975541]
   - homogenization: SX
     constituents:
       - phase: Aluminum
-        fraction: 1.0
+        v: 1.0
         O: [0.11908260752431069, 0.18266024809834172, -0.7144822594012615, -0.664807992845101]
   - homogenization: SX
     constituents:
       - phase: Aluminum
-        fraction: 1.0
+        v: 1.0
         O: [0.751104669484278, 0.5585633382623958, -0.34579336397009175, 0.06538900566860861]
   - homogenization: SX
     constituents:
       - phase: Aluminum
-        fraction: 1.0
+        v: 1.0
         O: [0.08740438971703973, 0.8991264096610437, -0.4156704205935976, 0.10559485570696363]
   - homogenization: SX
     constituents:
       - phase: Aluminum
-        fraction: 1.0
+        v: 1.0
         O: [0.5584325870096193, 0.6016408353068798, -0.14280340445801173, 0.5529814994483859]
   - homogenization: SX
     constituents:
       - phase: Aluminum
-        fraction: 1.0
+        v: 1.0
         O: [0.4052725440888093, 0.25253073423599154, 0.5693263597910454, -0.669215876471182]
   - homogenization: SX
     constituents:
       - phase: Aluminum
-        fraction: 1.0
+        v: 1.0
         O: [0.7570164606888676, 0.15265448024694664, -0.5998021466848317, 0.20942796551297105]
   - homogenization: SX
     constituents:
       - phase: Aluminum
-        fraction: 1.0
+        v: 1.0
         O: [0.6987659297138081, -0.132172211261028, -0.19693254724422338, 0.6748883269678543]
   - homogenization: SX
     constituents:
       - phase: Aluminum
-        fraction: 1.0
+        v: 1.0
         O: [0.7729330445886478, 0.21682179052722322, -0.5207379472917645, 0.2905078484066341]
 
 phase:

examples/grid/shearXY.yaml

@@ -0,0 +1,15 @@
+---
+
+solver:
+  mechanical: spectral_basic
+
+loadstep:
+  - boundary_conditions:
+      mechanical:
+        dot_F: [0,    0, 0,
+                1e-3, 0, 0,
+                0,    0, 0]
+    discretization:
+      t: 60
+      N: 120
+    f_out: 20

examples/grid/shearZX.yaml

@@ -0,0 +1,15 @@
+---
+
+solver:
+  mechanical: spectral_basic
+
+loadstep:
+  - boundary_conditions:
+      mechanical:
+        dot_F: [0, 0, 1e-3,
+                0, 0,    0,
+                0, 0,    0]
+    discretization:
+      t: 60
+      N: 120
+    f_out: 20

examples/grid/tensionX.yaml

@@ -0,0 +1,30 @@
+---
+
+solver:
+  mechanical: spectral_basic
+
+loadstep:
+  - boundary_conditions:
+      mechanical:
+        dot_F: [1.0e-3, 0, 0,
+                0,      x, 0,
+                0,      0, x]
+        P: [x, x, x,
+            x, 0, x,
+            x, x, 0]
+    discretization:
+      t: 10
+      N: 40
+    f_out: 4
+  - boundary_conditions:
+      mechanical:
+        dot_F: [1.0e-3, 0, 0,
+                0,      x, 0,
+                0,      0, x]
+        P: [x, x, x,
+            x, 0, x,
+            x, x, 0]
+    discretization:
+      t: 60
+      N: 60
+    f_out: 4

installation/mods_MarcMentat/apply_DAMASK_modifications.py

@@ -5,13 +5,9 @@ import glob
 import argparse
 from pathlib import Path
 
-import damask
+msc_version = os.environ['MSC_VERSION']
-
+msc_root    = Path(os.environ['MSC_ROOT'])
-msc_version = float(damask.environment.options['MSC_VERSION'])
+damask_root = Path(os.environ['DAMASK_ROOT'])
-if int(msc_version) == msc_version:
-    msc_version = int(msc_version)
-msc_root     = Path(damask.environment.options['MSC_ROOT'])
-damask_root  = damask.environment.root_dir
 
 parser = argparse.ArgumentParser(
      description='Apply DAMASK modification to MSC.Marc/Mentat',
@@ -24,7 +20,7 @@ def copy_and_replace(in_file,dst):
     with open(in_file) as f:
         content = f.read()
     content = content.replace('%INSTALLDIR%',str(msc_root))
-    content = content.replace('%VERSION%',str(msc_version))
+    content = content.replace('%VERSION%', msc_version)
     content = content.replace('%EDITOR%', parser.parse_args().editor)
     with open(dst/Path(in_file).name,'w') as f:
         f.write(content)
@@ -53,8 +49,8 @@ for in_file in glob.glob(str(src/'job_run.ms')):
 
 print('compiling Mentat menu binaries...')
 
-executable = str(msc_root/f'mentat{msc_version}/bin/mentat')
+executable = msc_root/f'mentat{msc_version}/bin/mentat'
-menu_file  = str(msc_root/f'mentat{msc_version}/menus/linux64/main.msb')
+menu_file  = msc_root/f'mentat{msc_version}/menus/linux64/main.msb'
 os.system(f'xvfb-run {executable} -compile {menu_file}')
 
 

installation/symlink_Processing.py

@@ -3,11 +3,9 @@
 # Makes postprocessing routines accessible from everywhere.
 import sys
 from pathlib import Path
+import os
 
-import damask
+bin_dir = Path(os.environ['DAMASK_ROOT'])/'bin'
-
-env = damask.Environment()
-bin_dir = env.root_dir/Path('bin')
 
 if not bin_dir.exists():
     bin_dir.mkdir()
@@ -15,7 +13,7 @@ if not bin_dir.exists():
 
 sys.stdout.write('\nsymbolic linking...\n')
 for sub_dir in ['pre','post']:
-    the_dir = env.root_dir/Path('processing')/Path(sub_dir)
+    the_dir = Path(os.environ['DAMASK_ROOT'])/'processing'/sub_dir
 
     for the_file in the_dir.glob('*.py'):
         src = the_dir/the_file

processing/post/DADF5_postResults.py

@@ -41,15 +41,15 @@ for filename in options.filenames:
         table = damask.Table(np.ones(np.product(results.cells),dtype=int)*int(inc[3:]),{'inc':(1,)})\
                       .add('pos',coords.reshape(-1,3))
 
-        results.pick('homogenizations',False)
+        results.view('homogenizations',False)
-        results.pick('phases',True)
+        results.view('phases',True)
         for label in options.con:
             x = results.get_dataset_location(label)
             if len(x) != 0:
                 table = table.add(label,results.read_dataset(x,0,plain=True).reshape(results.cells.prod(),-1))
 
-        results.pick('phases',False)
+        results.view('phases',False)
-        results.pick('homogenizations',True)
+        results.view('homogenizations',True)
         for label in options.mat:
             x = results.get_dataset_location(label)
             if len(x) != 0:

python/damask/__init__.py

@@ -16,8 +16,6 @@ with open(_Path(__file__).parent/_Path('VERSION')) as _f:
     __version__ = version
 
 # make classes directly accessible as damask.Class
-from ._environment import Environment as _ # noqa
-environment = _()
 from .                 import util             # noqa
 from .                 import seeds            # noqa
 from .                 import tensor           # noqa
@@ -38,7 +36,6 @@ from ._result          import Result           # noqa
 
 
 # deprecated
-Environment = _
 from ._asciitable  import ASCIItable       # noqa
 from ._test        import Test             # noqa
 from .util         import extendableOption # noqa

python/damask/_colormap.py

@@ -223,25 +223,46 @@ class Colormap(mpl.colors.ListedColormap):
         return Colormap(np.array(rev.colors),rev.name[:-4] if rev.name.endswith('_r_r') else rev.name)
 
 
+    def _get_file_handle(self,fname,extension):
+        """
+        Provide file handle.
+
+        Parameters
+        ----------
+        fname : file, str, pathlib.Path, or None
+            Filename or filehandle, will be name of the colormap+extension if None.
+
+        extension: str
+            Extension of the filename.
+
+        Returns
+        -------
+        f
+            File handle
+
+        """
+        if fname is None:
+            fhandle = open(self.name.replace(' ','_')+'.'+extension,'w',newline='\n')
+        else:
+            try:
+                fhandle = open(fname,'w',newline='\n')
+            except TypeError:
+                fhandle = fname
+
+        return fhandle
+
+
     def save_paraview(self,fname=None):
         """
         Save as JSON file for use in Paraview.
 
         Parameters
         ----------
-        fname : file, str, or pathlib.Path, optional.
+        fname : file, str, or pathlib.Path, optional
             Filename to store results. If not given, the filename will
             consist of the name of the colormap and extension '.json'.
 
         """
-        if fname is None:
-            fhandle = None
-        else:
-            try:
-                fhandle = open(fname,'w')
-            except TypeError:
-                fhandle = fname
-
         colors = []
         for i,c in enumerate(np.round(self.colors,6).tolist()):
             colors+=[i]+c
@@ -254,8 +275,7 @@ class Colormap(mpl.colors.ListedColormap):
                 'RGBPoints':colors
                }]
 
-        with open(self.name.replace(' ','_')+'.json', 'w') if fhandle is None else fhandle as f:
+        json.dump(out,self._get_file_handle(fname,'json'),indent=4)
-            json.dump(out, f,indent=4)
 
 
     def save_ASCII(self,fname=None):
@@ -264,24 +284,14 @@ class Colormap(mpl.colors.ListedColormap):
 
         Parameters
         ----------
-        fname : file, str, or pathlib.Path, optional.
+        fname : file, str, or pathlib.Path, optional
             Filename to store results. If not given, the filename will
             consist of the name of the colormap and extension '.txt'.
 
         """
-        if fname is None:
-            fhandle = None
-        else:
-            try:
-                fhandle = open(fname,'w')
-            except TypeError:
-                fhandle = fname
-
         labels = {'RGBA':4} if self.colors.shape[1] == 4 else {'RGB': 3}
         t = Table(self.colors,labels,f'Creator: {util.execution_stamp("Colormap")}')
-
+        t.save(self._get_file_handle(fname,'txt'))
-        with open(self.name.replace(' ','_')+'.txt', 'w') if fhandle is None else fhandle as f:
-            t.save(f)
 
 
     def save_GOM(self,fname=None):
@@ -290,26 +300,19 @@ class Colormap(mpl.colors.ListedColormap):
 
         Parameters
         ----------
-        fname : file, str, or pathlib.Path, optional.
+        fname : file, str, or pathlib.Path, optional
             Filename to store results. If not given, the filename will
             consist of the name of the colormap and extension '.legend'.
 
         """
-        if fname is None:
-            fhandle = None
-        else:
-            try:
-                fhandle = open(fname,'w')
-            except TypeError:
-                fhandle = fname
         # ToDo: test in GOM
         GOM_str = '1 1 {name} 9 {name} '.format(name=self.name.replace(" ","_")) \
                 +  '0 1 0 3 0 0 -1 9 \\ 0 0 0 255 255 255 0 0 255 ' \
                 + f'30 NO_UNIT 1 1 64 64 64 255 1 0 0 0 0 0 0 3 0 {len(self.colors)}' \
                 + ' '.join([f' 0 {c[0]} {c[1]} {c[2]} 255 1' for c in reversed((self.colors*255).astype(int))]) \
                 + '\n'
-        with open(self.name.replace(' ','_')+'.legend', 'w') if fhandle is None else fhandle as f:
+
-            f.write(GOM_str)
+        self._get_file_handle(fname,'legend').write(GOM_str)
 
 
     def save_gmsh(self,fname=None):
@@ -318,24 +321,16 @@ class Colormap(mpl.colors.ListedColormap):
 
         Parameters
         ----------
-        fname : file, str, or pathlib.Path, optional.
+        fname : file, str, or pathlib.Path, optional
             Filename to store results. If not given, the filename will
             consist of the name of the colormap and extension '.msh'.
 
         """
-        if fname is None:
-            fhandle = None
-        else:
-            try:
-                fhandle = open(fname,'w')
-            except TypeError:
-                fhandle = fname
         # ToDo: test in gmsh
         gmsh_str = 'View.ColorTable = {\n' \
                  +'\n'.join([f'{c[0]},{c[1]},{c[2]},' for c in self.colors[:,:3]*255]) \
                  +'\n}\n'
-        with open(self.name.replace(' ','_')+'.msh', 'w') if fhandle is None else fhandle as f:
+        self._get_file_handle(fname,'msh').write(gmsh_str)
-            f.write(gmsh_str)
 
 
     @staticmethod

python/damask/_config.py

@@ -1,4 +1,6 @@
+import copy
 from io import StringIO
+from collections.abc import Iterable
 import abc
 
 import numpy as np
@@ -35,6 +37,50 @@ class Config(dict):
         output.seek(0)
         return ''.join(output.readlines())
 
+
+    def __copy__(self):
+        """Create deep copy."""
+        return copy.deepcopy(self)
+
+    copy = __copy__
+
+
+    def __or__(self,other):
+        """
+        Update configuration with contents of other.
+
+        Parameters
+        ----------
+        other : damask.Config or dict
+            Key-value pairs that update self.
+
+        """
+        duplicate = self.copy()
+        duplicate.update(other)
+        return duplicate
+
+
+    def __ior__(self,other):
+        """Update configuration with contents of other."""
+        return self.__or__(other)
+
+
+    def delete(self,keys):
+        """
+        Remove configuration keys.
+
+        Parameters
+        ----------
+        keys : iterable or scalar
+            Label of the key(s) to remove.
+
+        """
+        duplicate = self.copy()
+        for k in keys if isinstance(keys, Iterable) and not isinstance(keys, str) else [keys]:
+            del duplicate[k]
+        return duplicate
+
+
     @classmethod
     def load(cls,fname):
         """
@@ -52,6 +98,7 @@ class Config(dict):
             fhandle = fname
         return cls(yaml.safe_load(fhandle))
 
+
     def save(self,fname,**kwargs):
         """
         Save to yaml file.
@@ -65,7 +112,7 @@ class Config(dict):
 
         """
         try:
-            fhandle = open(fname,'w')
+            fhandle = open(fname,'w',newline='\n')
         except TypeError:
             fhandle = fname
 
@@ -95,6 +142,7 @@ class Config(dict):
         """Check for completeness."""
         pass
 
+
     @property
     @abc.abstractmethod
     def is_valid(self):

python/damask/_configmaterial.py

@@ -1,4 +1,3 @@
-import copy
 from os import path
 
 import numpy as np
@@ -7,6 +6,7 @@ import h5py
 from . import Config
 from . import Rotation
 from . import Orientation
+from . import util
 
 class ConfigMaterial(Config):
     """Material configuration."""
@@ -15,11 +15,10 @@ class ConfigMaterial(Config):
                  'homogenization': {},
                  'phase': {}}
 
-    def __init__(self,d={}):
+    def __init__(self,d=_defaults):
         """Initialize object with default dictionary keys."""
         super().__init__(d)
-        for k,v in self._defaults.items():
+
-            if k not in self: self[k] = v
 
     def save(self,fname='material.yaml',**kwargs):
         """
@@ -51,7 +50,7 @@ class ConfigMaterial(Config):
 
 
     @staticmethod
-    def from_table(table,constituents={},**kwargs):
+    def from_table(table,**kwargs):
         """
         Load from an ASCII table.
 
@@ -59,12 +58,9 @@ class ConfigMaterial(Config):
         ----------
         table : damask.Table
             Table that contains material information.
-        constituents : dict, optional
-            Entries for 'constituents'. The key is the name and the value specifies
-            the label of the data column in the table
         **kwargs
             Keyword arguments where the key is the name and the value specifies
-            the label of the data column in the table
+            the label of the data column in the table.
 
         Examples
         --------
@@ -75,32 +71,30 @@ class ConfigMaterial(Config):
             pos  pos  pos   qu   qu    qu    qu   phase    homog
         0    0    0    0  0.19  0.8   0.24 -0.51  Aluminum SX
         1    1    0    0  0.8   0.19  0.24 -0.51  Steel    SX
-        >>> cm.from_table(t,{'O':'qu','phase':'phase'},homogenization='homog')
+        1    1    1    0  0.8   0.19  0.24 -0.51  Steel    SX
+        >>> cm.from_table(t,O='qu',phase='phase',homogenization='homog')
         material:
           - constituents:
               - O: [0.19, 0.8, 0.24, -0.51]
-                fraction: 1.0
+                v: 1.0
                 phase: Aluminum
             homogenization: SX
           - constituents:
               - O: [0.8, 0.19, 0.24, -0.51]
-                fraction: 1.0
+                v: 1.0
                 phase: Steel
             homogenization: SX
         homogenization: {}
         phase: {}
 
         """
-        constituents_ = {k:table.get(v) for k,v in constituents.items()}
         kwargs_       = {k:table.get(v) for k,v in kwargs.items()}
 
-        _,idx = np.unique(np.hstack(list({**constituents_,**kwargs_}.values())),return_index=True,axis=0)
+        _,idx = np.unique(np.hstack(list(kwargs_.values())),return_index=True,axis=0)
-
         idx = np.sort(idx)
-        constituents_ = {k:np.atleast_1d(v[idx].squeeze()) for k,v in constituents_.items()}
         kwargs_ = {k:np.atleast_1d(v[idx].squeeze()) for k,v in kwargs_.items()}
 
-        return ConfigMaterial().material_add(constituents_,**kwargs_)
+        return ConfigMaterial().material_add(**kwargs_)
 
 
     @staticmethod
@@ -187,7 +181,6 @@ class ConfigMaterial(Config):
         """Check for completeness."""
         ok = True
         for top_level in ['homogenization','phase','material']:
-            # ToDo: With python 3.8 as prerequisite we can shorten with :=
             ok &= top_level in self
             if top_level not in self: print(f'{top_level} entry missing')
 
@@ -238,7 +231,7 @@ class ConfigMaterial(Config):
 
     @property
     def is_valid(self):
-        """Check for valid file layout."""
+        """Check for valid content."""
         ok = True
 
         if 'phase' in self:
@@ -247,25 +240,23 @@ class ConfigMaterial(Config):
                     try:
                         Orientation(lattice=v['lattice'])
                     except KeyError:
-                        s = v['lattice']
+                        print(f"Invalid lattice '{v['lattice']}' in phase '{k}'")
-                        print(f"Invalid lattice: '{s}' in phase '{k}'")
                         ok = False
 
         if 'material' in self:
-            for i,v in enumerate(self['material']):
+            for i,m in enumerate(self['material']):
-                if 'constituents' in v:
+                if 'constituents' in m:
-                    f = 0.0
+                    v = 0.0
-                    for c in v['constituents']:
+                    for c in m['constituents']:
-                        f+= float(c['fraction'])
+                        v += float(c['v'])
                         if 'O' in c:
                             try:
                                 Rotation.from_quaternion(c['O'])
                             except ValueError:
-                                o = c['O']
+                                print(f"Invalid orientation '{c['O']}' in material '{i}'")
-                                print(f"Invalid orientation: '{o}' in material '{i}'")
                                 ok = False
-                    if not np.isclose(f,1.0):
+                    if not np.isclose(v,1.0):
-                        print(f"Invalid total fraction '{f}' in material '{i}'")
+                        print(f"Total fraction v = {v} ≠ 1 in material '{i}'")
                         ok = False
 
         return ok
@@ -284,10 +275,15 @@ class ConfigMaterial(Config):
         constituent: list of ints, optional
             Limit renaming to selected constituents.
 
+        Returns
+        -------
+        cfg : damask.ConfigMaterial
+            Updated material configuration.
+
         """
-        dup = copy.deepcopy(self)
+        dup = self.copy()
         for i,m in enumerate(dup['material']):
-            if ID and i not in ID: continue
+            if ID is not None and i not in ID: continue
             for c in m['constituents']:
                 if constituent is not None and c not in constituent: continue
                 try:
@@ -308,10 +304,15 @@ class ConfigMaterial(Config):
         ID: list of ints, optional
             Limit renaming to selected homogenization IDs.
 
+        Returns
+        -------
+        cfg : damask.ConfigMaterial
+            Updated material configuration.
+
         """
-        dup = copy.deepcopy(self)
+        dup = self.copy()
         for i,m in enumerate(dup['material']):
-            if ID and i not in ID: continue
+            if ID is not None and i not in ID: continue
             try:
                 m['homogenization'] = mapping[m['homogenization']]
             except KeyError:
@@ -319,93 +320,92 @@ class ConfigMaterial(Config):
         return dup
 
 
-    def material_add(self,constituents=None,**kwargs):
+    def material_add(self,**kwargs):
         """
         Add material entries.
 
         Parameters
         ----------
-        constituents : dict, optional
-            Entries for 'constituents' as key-value pair.
         **kwargs
             Key-value pairs.
 
+        Returns
+        -------
+        cfg : damask.ConfigMaterial
+            Updated material configuration.
+
         Examples
         --------
+        >>> import numpy as np
         >>> import damask
-        >>> O = damask.Rotation.from_random(3).as_quaternion()
+        >>> m = damask.ConfigMaterial().material_add(phase          = ['Aluminum','Steel'],
-        >>> phase = ['Aluminum','Steel','Aluminum']
+        ...                                          O              = damask.Rotation.from_random(2),
-        >>> m = damask.ConfigMaterial().material_add(constituents={'phase':phase,'O':O},
         ...                                          homogenization = 'SX')
         >>> m
         material:
           - constituents:
               - O: [0.577764, -0.146299, -0.617669, 0.513010]
-                fraction: 1.0
+                v: 1.0
                 phase: Aluminum
             homogenization: SX
           - constituents:
               - O: [0.184176, 0.340305, 0.737247, 0.553840]
-                fraction: 1.0
+                v: 1.0
                 phase: Steel
             homogenization: SX
-          - constituents:
+        homogenization: {}
-              - O: [0.0886257, -0.144848, 0.615674, -0.769487]
+        phase: {}
-                fraction: 1.0
+
-                phase: Aluminum
+        >>> m = damask.ConfigMaterial().material_add(phase          = np.array(['Austenite','Martensite']).reshape(1,2),
-            homogenization: SX
+        ...                                          O              = damask.Rotation.from_random((2,2)),
+        ...                                          v              = np.array([0.2,0.8]).reshape(1,2),
+        ...                                          homogenization = ['A','B'])
+        >>> m
+        material:
+          - constituents:
+              - phase: Austenite
+                O: [0.659802978293224, 0.6953785848195171, 0.22426295326327111, -0.17554139512785227]
+                v: 0.2
+              - phase: Martensite
+                O: [0.49356745891301596, 0.2841806579193434, -0.7487679215072818, -0.339085707289975]
+                v: 0.8
+            homogenization: A
+          - constituents:
+              - phase: Austenite
+                O: [0.26542221365204055, 0.7268854930702071, 0.4474726435701472, -0.44828201137283735]
+                v: 0.2
+              - phase: Martensite
+                O: [0.6545817158479885, -0.08004812803625233, -0.6226561293931374, 0.4212059104577611]
+                v: 0.8
+            homogenization: B
         homogenization: {}
         phase: {}
 
         """
-        length = -1
+        N,n,shaped = 1,1,{}
-        for v in kwargs.values():
-            if hasattr(v,'__len__') and not isinstance(v,str):
-                if length != -1 and len(v) != length:
-                    raise ValueError('Cannot add entries of different length')
-                else:
-                    length = len(v)
-        length = max(1,length)
-
-        c = [{} for _ in range(length)] if constituents is None else \
-            [{'constituents':u} for u in ConfigMaterial._constituents(**constituents)]
-
-        if len(c) == 1: c = [copy.deepcopy(c[0]) for _ in range(length)]
-
-        if length != 1 and length != len(c):
-            raise ValueError('Cannot add entries of different length')
 
         for k,v in kwargs.items():
-            if hasattr(v,'__len__') and not isinstance(v,str):
+            shaped[k] = np.array(v)
-                for i,vv in enumerate(v):
+            s = shaped[k].shape[:-1] if k=='O' else shaped[k].shape
-                    c[i][k] = vv.item() if isinstance(vv,np.generic) else vv
+            N = max(N,s[0]) if len(s)>0 else N
+            n = max(n,s[1]) if len(s)>1 else n
+
+        mat = [{'constituents':[{} for _ in range(n)]} for _ in range(N)]
+
+        if 'v' not in kwargs:
+            shaped['v'] = np.broadcast_to(1/n,(N,n))
+
+        for k,v in shaped.items():
+            target = (N,n,4) if k=='O' else (N,n)
+            obj = np.broadcast_to(v.reshape(util.shapeshifter(v.shape,target,mode='right')),target)
+            for i in range(N):
+                if k in ['phase','O','v']:
+                    for j in range(n):
+                        mat[i]['constituents'][j][k] = obj[i,j].item() if isinstance(obj[i,j],np.generic) else obj[i,j]
                 else:
-                for i in range(len(c)):
+                    mat[i][k] = obj[i,0].item() if isinstance(obj[i,0],np.generic) else obj[i,0]
-                    c[i][k] = v
+
-        dup = copy.deepcopy(self)
+        dup = self.copy()
-        dup['material'] = dup['material'] + c if 'material' in dup else c
+        dup['material'] = dup['material'] + mat if 'material' in dup else mat
 
         return dup
-
-
-    @staticmethod
-    def _constituents(N=1,**kwargs):
-        """Construct list of constituents."""
-        N_material=1
-        for v in kwargs.values():
-            if hasattr(v,'__len__') and not isinstance(v,str): N_material = len(v)
-
-        if N == 1:
-            m = [[{'fraction':1.0}] for _ in range(N_material)]
-            for k,v in kwargs.items():
-                if hasattr(v,'__len__') and not isinstance(v,str):
-                    if len(v) != N_material:
-                        raise ValueError('Cannot add entries of different length')
-                    for i,vv in enumerate(np.array(v)):
-                        m[i][0][k] = vv.item() if isinstance(vv,np.generic) else vv
-                else:
-                    for i in range(N_material):
-                        m[i][0][k] = v
-            return m
-        else:
-            raise NotImplementedError

python/damask/_environment.py

@@ -1,41 +0,0 @@
-import os
-from pathlib import Path
-
-class Environment:
-
-    @property
-    def screen_size(self):
-        try:
-            import wx
-            _ = wx.App(False)                                                                       # noqa
-            width, height = wx.GetDisplaySize()
-        except ImportError:
-            try:
-                import tkinter
-                tk = tkinter.Tk()
-                width  = tk.winfo_screenwidth()
-                height = tk.winfo_screenheight()
-                tk.destroy()
-            except Exception as e:
-                width  = 1024
-                height =  768
-
-        return (width,height)
-
-
-    @property
-    def options(self):
-        options = {}
-        for item in ['DAMASK_NUM_THREADS',
-                     'MSC_ROOT',
-                     'MSC_VERSION',
-                     ]:
-            options[item] = os.environ[item] if item in os.environ else None
-
-        return options
-
-
-    @property
-    def root_dir(self):
-        """Return DAMASK root path."""
-        return Path(__file__).parents[2]

python/damask/_grid.py

@@ -1,7 +1,7 @@
 import copy
 import multiprocessing as mp
 from functools import partial
-from os import path
+import os
 import warnings
 
 import numpy as np
@@ -10,7 +10,6 @@ import h5py
 from scipy import ndimage, spatial
 from vtk.util.numpy_support import vtk_to_numpy as vtk_to_np
 
-from . import environment
 from . import VTK
 from . import util
 from . import grid_filters
@@ -57,13 +56,10 @@ class Grid:
 
 
     def __copy__(self):
-        """Copy grid."""
+        """Create deep copy."""
         return copy.deepcopy(self)
 
-
+    copy = __copy__
-    def copy(self):
-        """Copy grid."""
-        return self.__copy__()
 
 
     def diff(self,other):
@@ -126,7 +122,7 @@ class Grid:
 
     @size.setter
     def size(self,size):
-        if len(size) != 3 or any(np.array(size) <= 0):
+        if len(size) != 3 or any(np.array(size) < 0):
             raise ValueError(f'invalid size {size}')
         else:
             self._size = np.array(size)
@@ -206,7 +202,7 @@ class Grid:
             Geometry file to read.
 
         """
-        warnings.warn('Support for ASCII-based geom format will be removed in DAMASK 3.1.0', DeprecationWarning)
+        warnings.warn('Support for ASCII-based geom format will be removed in DAMASK 3.1.0', DeprecationWarning,2)
         try:
             f = open(fname)
         except TypeError:
@@ -281,14 +277,14 @@ class Grid:
         """
         root_dir ='DataContainers'
         f = h5py.File(fname, 'r')
-        g = path.join(root_dir,base_group,'_SIMPL_GEOMETRY')
+        g = os.path.join(root_dir,base_group,'_SIMPL_GEOMETRY')
-        cells  = f[path.join(g,'DIMENSIONS')][()]
+        cells  = f[os.path.join(g,'DIMENSIONS')][()]
-        size   = f[path.join(g,'SPACING')][()] * cells
+        size   = f[os.path.join(g,'SPACING')][()] * cells
-        origin = f[path.join(g,'ORIGIN')][()]
+        origin = f[os.path.join(g,'ORIGIN')][()]
 
         ma = np.arange(cells.prod(),dtype=int) \
              if point_data is None else \
-             np.reshape(f[path.join(root_dir,base_group,point_data,material)],cells.prod())
+             np.reshape(f[os.path.join(root_dir,base_group,point_data,material)],cells.prod())
 
         return Grid(ma.reshape(cells,order='F'),size,origin,util.execution_stamp('Grid','load_DREAM3D'))
 
@@ -307,7 +303,7 @@ class Grid:
             Need to be ordered (1./x fast, 3./z slow).
         labels : str or list of str
             Label(s) of the columns containing the material definition.
-            Each unique combintation of values results in one material ID.
+            Each unique combination of values results in one material ID.
 
         """
         cells,size,origin = grid_filters.cellsSizeOrigin_coordinates0_point(table.get(coordinates))
@@ -358,7 +354,7 @@ class Grid:
             seeds_p   = seeds
             coords    = grid_filters.coordinates0_point(cells,size).reshape(-1,3)
 
-        pool = mp.Pool(processes = int(environment.options['DAMASK_NUM_THREADS']))
+        pool = mp.Pool(int(os.environ.get('OMP_NUM_THREADS',1)))
         result = pool.map_async(partial(Grid._find_closest_seed,seeds_p,weights_p), [coord for coord in coords])
         pool.close()
         pool.join()
@@ -545,7 +541,7 @@ class Grid:
             Compress geometry with 'x of y' and 'a to b'.
 
         """
-        warnings.warn('Support for ASCII-based geom format will be removed in DAMASK 3.1.0', DeprecationWarning)
+        warnings.warn('Support for ASCII-based geom format will be removed in DAMASK 3.1.0', DeprecationWarning,2)
         header =  [f'{len(self.comments)+4} header'] + self.comments \
                 + ['grid   a {} b {} c {}'.format(*self.cells),
                    'size   x {} y {} z {}'.format(*self.size),
@@ -764,26 +760,21 @@ class Grid:
 
         """
         if fill is None: fill = np.nanmax(self.material) + 1
-        dtype = float if np.isnan(fill) or int(fill) != fill or self.material.dtype==np.float else int
+        dtype = float if isinstance(fill,float) or self.material.dtype in np.sctypes['float'] else int
-
-        Eulers = R.as_Euler_angles(degrees=True)
-        material_in = self.material.copy()
 
+        material = self.material
         # These rotations are always applied in the reference coordinate system, i.e. (z,x,z) not (z,x',z'')
         # see https://www.cs.utexas.edu/~theshark/courses/cs354/lectures/cs354-14.pdf
-        for angle,axes in zip(Eulers[::-1], [(0,1),(1,2),(0,1)]):
+        for angle,axes in zip(R.as_Euler_angles(degrees=True)[::-1], [(0,1),(1,2),(0,1)]):
-            material_out = ndimage.rotate(material_in,angle,axes,order=0,
+            material_temp = ndimage.rotate(material,angle,axes,order=0,prefilter=False,output=dtype,cval=fill)
-                                                prefilter=False,output=dtype,cval=fill)
-            if np.prod(material_in.shape) == np.prod(material_out.shape):
             # avoid scipy interpolation errors for rotations close to multiples of 90°
-                material_in = np.rot90(material_in,k=np.rint(angle/90.).astype(int),axes=axes)
+            material = material_temp if np.prod(material_temp.shape) != np.prod(material.shape) else \
-            else:
+                       np.rot90(material,k=np.rint(angle/90.).astype(int),axes=axes)
-                material_in = material_out
 
-        origin = self.origin-(np.asarray(material_in.shape)-self.cells)*.5 * self.size/self.cells
+        origin = self.origin-(np.asarray(material.shape)-self.cells)*.5 * self.size/self.cells
 
-        return Grid(material = material_in,
+        return Grid(material = material,
-                    size     = self.size/self.cells*np.asarray(material_in.shape),
+                    size     = self.size/self.cells*np.asarray(material.shape),
                     origin   = origin,
                     comments = self.comments+[util.execution_stamp('Grid','rotate')],
                    )

python/damask/_orientation.py

@@ -1,3 +1,5 @@
+import inspect
+
 import numpy as np
 
 from . import Rotation
@@ -107,8 +109,7 @@ class Orientation(Rotation):
                  lattice = None,
                  a = None,b = None,c = None,
                  alpha = None,beta = None,gamma = None,
-                 degrees = False,
+                 degrees = False):
-                 **kwargs):
         """
         Initialize orientation object.
 
@@ -199,7 +200,7 @@ class Orientation(Rotation):
 
 
     def __copy__(self,**kwargs):
-        """Copy."""
+        """Create deep copy."""
         return self.__class__(rotation=kwargs['rotation'] if 'rotation' in kwargs else self.quaternion,
                               lattice =kwargs['lattice']  if 'lattice'  in kwargs else self.lattice
                                                                                     if self.lattice is not None else self.family,
@@ -225,96 +226,150 @@ class Orientation(Rotation):
             Orientation to check for equality.
 
         """
-        return  super().__eq__(other) \
+        matching_type = all([hasattr(other,attr) and getattr(self,attr) == getattr(other,attr)
-            and hasattr(other, 'family')     and self.family     == other.family \
+                             for attr in ['family','lattice','parameters']])
-            and hasattr(other, 'lattice')    and self.lattice    == other.lattice \
+        return np.logical_and(super().__eq__(other),matching_type)
-            and hasattr(other, 'parameters') and self.parameters == other.parameters
 
-
+    def __ne__(self,other):
-    def __matmul__(self,other):
         """
-        Rotation of vector, second or fourth order tensor, or rotation object.
+        Not equal to other.
 
         Parameters
         ----------
-        other : numpy.ndarray, Rotation, or Orientation
+        other : Orientation
-            Vector, second or fourth order tensor, or rotation object that is rotated.
+            Orientation to check for equality.
+
+        """
+        return np.logical_not(self==other)
+
+
+    def __mul__(self,other):
+        """
+        Compose this orientation with other.
+
+        Parameters
+        ----------
+        other : Rotation or Orientation
+            Object for composition.
 
         Returns
         -------
-        other_rot : numpy.ndarray or Rotation
+        composition : Orientation
-            Rotated vector, second or fourth order tensor, or rotation object.
+            Compound rotation self*other, i.e. first other then self rotation.
 
         """
-        return self.copy(rotation=Rotation.__matmul__(self,Rotation(other.quaternion))) \
+        if isinstance(other,Orientation) or isinstance(other,Rotation):
-               if isinstance(other,self.__class__) else \
+            return self.copy(rotation=Rotation.__mul__(self,Rotation(other.quaternion)))
-               Rotation.__matmul__(self,other)
+        else:
+            raise TypeError('Use "O@b", i.e. matmul, to apply Orientation "O" to object "b"')
+
+
+    @staticmethod
+    def _split_kwargs(kwargs,target):
+        """
+        Separate keyword arguments in 'kwargs' targeted at 'target' from general keyword arguments of Orientation objects.
+
+        Parameters
+        ----------
+        kwargs : dictionary
+            Contains all **kwargs.
+        target: method
+            Function to scan for kwarg signature.
+
+        Returns
+        -------
+        rot_kwargs: dictionary
+            Valid keyword arguments of 'target' function of Rotation class.
+        ori_kwargs: dictionary
+            Valid keyword arguments of Orientation object.
+
+        """
+        kws = ()
+        for t in (target,Orientation.__init__):
+            kws += ({key: kwargs[key] for key in set(inspect.signature(t).parameters) & set(kwargs)},)
+
+        invalid_keys = set(kwargs)-(set(kws[0])|set(kws[1]))
+        if invalid_keys:
+            raise TypeError(f"{inspect.stack()[1][3]}() got an unexpected keyword argument '{invalid_keys.pop()}'")
+
+        return kws
 
 
     @classmethod
     @util.extended_docstring(Rotation.from_random,_parameter_doc)
     def from_random(cls,**kwargs):
-        return cls(rotation=Rotation.from_random(**kwargs),**kwargs)
+        kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_random)
+        return cls(rotation=Rotation.from_random(**kwargs_rot),**kwargs_ori)
 
 
     @classmethod
     @util.extended_docstring(Rotation.from_quaternion,_parameter_doc)
     def from_quaternion(cls,**kwargs):
-        return cls(rotation=Rotation.from_quaternion(**kwargs),**kwargs)
+        kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_quaternion)
+        return cls(rotation=Rotation.from_quaternion(**kwargs_rot),**kwargs_ori)
 
 
     @classmethod
     @util.extended_docstring(Rotation.from_Euler_angles,_parameter_doc)
     def from_Euler_angles(cls,**kwargs):
-        return cls(rotation=Rotation.from_Euler_angles(**kwargs),**kwargs)
+        kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_Euler_angles)
+        return cls(rotation=Rotation.from_Euler_angles(**kwargs_rot),**kwargs_ori)
 
 
     @classmethod
     @util.extended_docstring(Rotation.from_axis_angle,_parameter_doc)
     def from_axis_angle(cls,**kwargs):
-        return cls(rotation=Rotation.from_axis_angle(**kwargs),**kwargs)
+        kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_axis_angle)
+        return cls(rotation=Rotation.from_axis_angle(**kwargs_rot),**kwargs_ori)
 
 
     @classmethod
     @util.extended_docstring(Rotation.from_basis,_parameter_doc)
     def from_basis(cls,**kwargs):
-        return cls(rotation=Rotation.from_basis(**kwargs),**kwargs)
+        kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_basis)
+        return cls(rotation=Rotation.from_basis(**kwargs_rot),**kwargs_ori)
 
 
     @classmethod
     @util.extended_docstring(Rotation.from_matrix,_parameter_doc)
     def from_matrix(cls,**kwargs):
-        return cls(rotation=Rotation.from_matrix(**kwargs),**kwargs)
+        kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_matrix)
+        return cls(rotation=Rotation.from_matrix(**kwargs_rot),**kwargs_ori)
 
 
     @classmethod
     @util.extended_docstring(Rotation.from_Rodrigues_vector,_parameter_doc)
     def from_Rodrigues_vector(cls,**kwargs):
-        return cls(rotation=Rotation.from_Rodrigues_vector(**kwargs),**kwargs)
+        kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_Rodrigues_vector)
+        return cls(rotation=Rotation.from_Rodrigues_vector(**kwargs_rot),**kwargs_ori)
 
 
     @classmethod
     @util.extended_docstring(Rotation.from_homochoric,_parameter_doc)
     def from_homochoric(cls,**kwargs):
-        return cls(rotation=Rotation.from_homochoric(**kwargs),**kwargs)
+        kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_homochoric)
+        return cls(rotation=Rotation.from_homochoric(**kwargs_rot),**kwargs_ori)
 
 
     @classmethod
     @util.extended_docstring(Rotation.from_cubochoric,_parameter_doc)
     def from_cubochoric(cls,**kwargs):
-        return cls(rotation=Rotation.from_cubochoric(**kwargs),**kwargs)
+        kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_cubochoric)
+        return cls(rotation=Rotation.from_cubochoric(**kwargs_rot),**kwargs_ori)
 
 
     @classmethod
     @util.extended_docstring(Rotation.from_spherical_component,_parameter_doc)
     def from_spherical_component(cls,**kwargs):
-        return cls(rotation=Rotation.from_spherical_component(**kwargs),**kwargs)
+        kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_spherical_component)
+        return cls(rotation=Rotation.from_spherical_component(**kwargs_rot),**kwargs_ori)
 
 
     @classmethod
     @util.extended_docstring(Rotation.from_fiber_component,_parameter_doc)
     def from_fiber_component(cls,**kwargs):
-        return cls(rotation=Rotation.from_fiber_component(**kwargs),**kwargs)
+        kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_fiber_component)
+        return cls(rotation=Rotation.from_fiber_component(**kwargs_rot),**kwargs_ori)
 
 
     @classmethod
@@ -429,7 +484,7 @@ class Orientation(Rotation):
             raise ValueError('Missing crystal symmetry')
 
         o = self.symmetry_operations.broadcast_to(self.symmetry_operations.shape+self.shape,mode='right')
-        return self.copy(rotation=o@Rotation(self.quaternion).broadcast_to(o.shape,mode='left'))
+        return self.copy(rotation=o*Rotation(self.quaternion).broadcast_to(o.shape,mode='left'))
 
 
     @property
@@ -469,26 +524,26 @@ class Orientation(Rotation):
         if self.family is None:
             raise ValueError('Missing crystal symmetry')
 
-        rho_abs = np.abs(self.as_Rodrigues_vector(compact=True))
+        rho_abs = np.abs(self.as_Rodrigues_vector(compact=True))*(1.-1.e-9)
 
         with np.errstate(invalid='ignore'):
             # using '*'/prod for 'and'
             if   self.family == 'cubic':
                 return (np.prod(np.sqrt(2)-1. >= rho_abs,axis=-1) *
-                                   (1. >= np.sum(rho_abs,axis=-1))).astype(np.bool)
+                                   (1. >= np.sum(rho_abs,axis=-1))).astype(bool)
             elif self.family == 'hexagonal':
                 return (np.prod(1.  >= rho_abs,axis=-1) *
                                 (2. >= np.sqrt(3)*rho_abs[...,0] + rho_abs[...,1]) *
                                 (2. >= np.sqrt(3)*rho_abs[...,1] + rho_abs[...,0]) *
-                                (2. >= np.sqrt(3)                + rho_abs[...,2])).astype(np.bool)
+                                (2. >= np.sqrt(3)                + rho_abs[...,2])).astype(bool)
             elif self.family == 'tetragonal':
                 return (np.prod(1.  >= rho_abs[...,:2],axis=-1) *
                         (np.sqrt(2) >= rho_abs[...,0] + rho_abs[...,1]) *
-                        (np.sqrt(2) >= rho_abs[...,2] + 1.)).astype(np.bool)
+                        (np.sqrt(2) >= rho_abs[...,2] + 1.)).astype(bool)
             elif self.family == 'orthorhombic':
-                return (np.prod(1. >= rho_abs,axis=-1)).astype(np.bool)
+                return (np.prod(1. >= rho_abs,axis=-1)).astype(bool)
             elif self.family == 'monoclinic':
-                return (1. >= rho_abs[...,1]).astype(np.bool)
+                return (1. >= rho_abs[...,1]).astype(bool)
             else:
                 return np.all(np.isfinite(rho_abs),axis=-1)
 
@@ -512,28 +567,28 @@ class Orientation(Rotation):
         if self.family is None:
             raise ValueError('Missing crystal symmetry')
 
-        rho = self.as_Rodrigues_vector(compact=True)
+        rho = self.as_Rodrigues_vector(compact=True)*(1.0-1.0e-9)
 
         with np.errstate(invalid='ignore'):
             if   self.family == 'cubic':
                 return ((rho[...,0] >= rho[...,1]) &
                         (rho[...,1] >= rho[...,2]) &
-                        (rho[...,2] >= 0)).astype(np.bool)
+                        (rho[...,2] >= 0)).astype(bool)
             elif self.family == 'hexagonal':
                 return ((rho[...,0] >= rho[...,1]*np.sqrt(3)) &
                         (rho[...,1] >= 0) &
-                        (rho[...,2] >= 0)).astype(np.bool)
+                        (rho[...,2] >= 0)).astype(bool)
             elif self.family == 'tetragonal':
                 return ((rho[...,0] >= rho[...,1]) &
                         (rho[...,1] >= 0) &
-                        (rho[...,2] >= 0)).astype(np.bool)
+                        (rho[...,2] >= 0)).astype(bool)
             elif self.family == 'orthorhombic':
                 return ((rho[...,0] >= 0) &
                         (rho[...,1] >= 0) &
-                        (rho[...,2] >= 0)).astype(np.bool)
+                        (rho[...,2] >= 0)).astype(bool)
             elif self.family == 'monoclinic':
                 return ((rho[...,1] >= 0) &
-                        (rho[...,2] >= 0)).astype(np.bool)
+                        (rho[...,2] >= 0)).astype(bool)
             else:
                 return np.ones_like(rho[...,0],dtype=bool)
 
@@ -608,7 +663,7 @@ class Orientation(Rotation):
         o,lattice = self.relation_operations(model,return_lattice=True)
         target = Orientation(lattice=lattice)
         o = o.broadcast_to(o.shape+self.shape,mode='right')
-        return self.copy(rotation=o@Rotation(self.quaternion).broadcast_to(o.shape,mode='left'),
+        return self.copy(rotation=o*Rotation(self.quaternion).broadcast_to(o.shape,mode='left'),
                          lattice=lattice,
                          b = self.b if target.ratio['b'] is None else self.a*target.ratio['b'],
                          c = self.c if target.ratio['c'] is None else self.a*target.ratio['c'],

python/damask/_result.py

@@ -80,7 +80,7 @@ class Result:
                 self.out_type_ho += f['/'.join([self.increments[0],'homogenization',m])].keys()
             self.out_type_ho = list(set(self.out_type_ho))                                          # make unique
 
-        self.selection = {'increments':      self.increments,
+        self.visible = {'increments':      self.increments,
                         'phases':          self.phases,
                         'homogenizations': self.homogenizations,
                         'out_type_ph':     self.out_type_ph,
@@ -94,23 +94,23 @@ class Result:
 
     def __repr__(self):
         """Show summary of file content."""
-        all_selected_increments = self.selection['increments']
+        visible_increments = self.visible['increments']
 
-        self.pick('increments',all_selected_increments[0:1])
+        self.view('increments',visible_increments[0:1])
         first = self.list_data()
 
-        self.pick('increments',all_selected_increments[-1:])
+        self.view('increments',visible_increments[-1:])
-        last  = '' if len(all_selected_increments) < 2 else self.list_data()
+        last  = '' if len(visible_increments) < 2 else self.list_data()
 
-        self.pick('increments',all_selected_increments)
+        self.view('increments',visible_increments)
 
-        in_between = '' if len(all_selected_increments) < 3 else \
+        in_between = '' if len(visible_increments) < 3 else \
-                     ''.join([f'\n{inc}\n  ...\n' for inc in all_selected_increments[1:-2]])
+                     ''.join([f'\n{inc}\n  ...\n' for inc in visible_increments[1:-1]])
 
         return util.srepr(first + in_between + last)
 
 
-    def _manage_selection(self,action,what,datasets):
+    def _manage_view(self,action,what,datasets):
         """
         Manages the visibility of the groups.
 
@@ -119,10 +119,10 @@ class Result:
         action : str
             Select from 'set', 'add', and 'del'.
         what : str
-            Attribute to change (must be from self.selection).
+            Attribute to change (must be from self.visible).
         datasets : list of str or bool
-            Name of datasets as list, supports ? and * wildcards.
+            Name of datasets as list; supports ? and * wildcards.
-            True is equivalent to [*], False is equivalent to []
+            True is equivalent to [*], False is equivalent to [].
 
         """
         def natural_sort(key):
@@ -156,18 +156,18 @@ class Result:
                         choice.append(self.increments[idx+1])
 
         valid = [e for e_ in [glob.fnmatch.filter(getattr(self,what),s) for s in choice] for e in e_]
-        existing = set(self.selection[what])
+        existing = set(self.visible[what])
 
         if   action == 'set':
-            self.selection[what] = valid
+            self.visible[what] = valid
         elif action == 'add':
             add = existing.union(valid)
             add_sorted = sorted(add, key=natural_sort)
-            self.selection[what] = add_sorted
+            self.visible[what] = add_sorted
         elif action == 'del':
             diff = existing.difference(valid)
             diff_sorted = sorted(diff, key=natural_sort)
-            self.selection[what] = diff_sorted
+            self.visible[what] = diff_sorted
 
 
     def _get_attribute(self,path,attr):
@@ -200,7 +200,7 @@ class Result:
         self._allow_modification = True
 
     def disallow_modification(self):
-        """Disllow to overwrite existing data (default case)."""
+        """Disallow to overwrite existing data (default case)."""
         self._allow_modification = False
 
 
@@ -245,84 +245,84 @@ class Result:
 
     def iterate(self,what):
         """
-        Iterate over selection items by setting each one selected.
+        Iterate over visible items and view them independently.
 
         Parameters
         ----------
         what : str
-            Attribute to change (must be from self.selection).
+            Attribute to change (must be from self.visible).
 
         """
-        datasets = self.selection[what]
+        datasets = self.visible[what]
-        last_selection = datasets.copy()
+        last_view = datasets.copy()
         for dataset in datasets:
-            if last_selection != self.selection[what]:
+            if last_view != self.visible[what]:
-                self._manage_selection('set',what,datasets)
+                self._manage_view('set',what,datasets)
                 raise Exception
-            self._manage_selection('set',what,dataset)
+            self._manage_view('set',what,dataset)
-            last_selection = self.selection[what]
+            last_view = self.visible[what]
             yield dataset
-        self._manage_selection('set',what,datasets)
+        self._manage_view('set',what,datasets)
 
 
-    def pick(self,what,datasets):
+    def view(self,what,datasets):
         """
-        Set selection.
+        Set view.
 
         Parameters
         ----------
         what : str
-            attribute to change (must be from self.selection)
+            Attribute to change (must be from self.visible).
         datasets : list of str or bool
-            name of datasets as list, supports ? and * wildcards.
+            Name of datasets as list; supports ? and * wildcards.
-            True is equivalent to [*], False is equivalent to []
+            True is equivalent to [*], False is equivalent to [].
 
         """
-        self._manage_selection('set',what,datasets)
+        self._manage_view('set',what,datasets)
 
 
-    def pick_more(self,what,datasets):
+    def view_more(self,what,datasets):
         """
-        Add to selection.
+        Add to view.
 
         Parameters
         ----------
         what : str
-            attribute to change (must be from self.selection)
+            Attribute to change (must be from self.visible).
         datasets : list of str or bool
-            name of datasets as list, supports ? and * wildcards.
+            Name of datasets as list; supports ? and * wildcards.
-            True is equivalent to [*], False is equivalent to []
+            True is equivalent to [*], False is equivalent to [].
 
         """
-        self._manage_selection('add',what,datasets)
+        self._manage_view('add',what,datasets)
 
 
-    def pick_less(self,what,datasets):
+    def view_less(self,what,datasets):
         """
-        Delete from selection.
+        Delete from view.
 
         Parameters
         ----------
         what : str
-            attribute to change (must be from self.selection)
+            Attribute to change (must be from self.visible).
         datasets : list of str or bool
-            name of datasets as list, supports ? and * wildcards.
+            Name of datasets as list; supports ? and * wildcards.
-            True is equivalent to [*], False is equivalent to []
+            True is equivalent to [*], False is equivalent to [].
 
         """
-        self._manage_selection('del',what,datasets)
+        self._manage_view('del',what,datasets)
 
 
     def rename(self,name_old,name_new):
         """
-        Rename datasets.
+        Rename dataset.
 
         Parameters
         ----------
         name_old : str
-            name of the datasets to be renamed
+            Name of the dataset to be renamed.
         name_new : str
-            new name of the datasets
+            New name of the dataset.
 
         """
         if self._allow_modification:
@@ -353,13 +353,13 @@ class Result:
         ----------
           datasets : iterable or str
           constituent : int
-              Constituent to consider for phase data
+              Constituent to consider for phase data.
           tagged : bool
-              tag Table.column name with '#constituent'
+              Tag Table.column name with '#constituent'.
-              defaults to False
+              Defaults to False.
           split : bool
-              split Table by increment and return dictionary of Tables
+              Split Table by increment and return dictionary of Tables.
-              defaults to True
+              Defaults to True.
 
         """
         sets = datasets if hasattr(datasets,'__iter__') and not isinstance(datasets,str) else \
@@ -371,7 +371,7 @@ class Result:
         with h5py.File(self.fname,'r') as f:
             for dataset in sets:
                 for group in self.groups_with_datasets(dataset):
-                    path = os.path.join(group,dataset)
+                    path = '/'.join([group,dataset])
                     inc,prop,name,cat,item = (path.split('/') + ['']*5)[:5]
                     key = '/'.join([prop,name+tag])
                     if key not in inGeom:
@@ -388,15 +388,15 @@ class Result:
                                    np.nan,
                                    dtype=np.dtype(f[path]))
                     data[inGeom[key]] = (f[path] if len(shape)>1 else np.expand_dims(f[path],1))[inData[key]]
-                    path = (os.path.join(*([prop,name]+([cat] if cat else [])+([item] if item else []))) if split else path)+tag
+                    path = ('/'.join([prop,name]+([cat] if cat else [])+([item] if item else [])) if split else path)+tag
                     if split:
                         try:
-                            tbl[inc].add(path,data)
+                            tbl[inc] = tbl[inc].add(path,data)
                         except KeyError:
                             tbl[inc] = Table(data.reshape(self.N_materialpoints,-1),{path:data.shape[1:]})
                     else:
                         try:
-                            tbl.add(path,data)
+                            tbl = tbl.add(path,data)
                         except AttributeError:
                             tbl = Table(data.reshape(self.N_materialpoints,-1),{path:data.shape[1:]})
 
@@ -415,7 +415,7 @@ class Result:
         are considered as they contain user-relevant data.
         Single strings will be treated as list with one entry.
 
-        Wild card matching is allowed, but the number of arguments need to fit.
+        Wild card matching is allowed, but the number of arguments needs to fit.
 
         Parameters
         ----------
@@ -1134,8 +1134,7 @@ class Result:
 
         """
         chunk_size = 1024**2//8
-        num_threads = damask.environment.options['DAMASK_NUM_THREADS']
+        pool = mp.Pool(int(os.environ.get('OMP_NUM_THREADS',1)))
-        pool = mp.Pool(int(num_threads) if num_threads is not None else None)
         lock = mp.Manager().Lock()
 
         groups = self.groups_with_datasets(datasets.values())
@@ -1190,8 +1189,8 @@ class Result:
         """
         Write XDMF file to directly visualize data in DADF5 file.
 
-        This works only for scalar, 3-vector and 3x3-tensor data.
+        The view is not taken into account, i.e. the content of the
-        Selection is not taken into account.
+        whole file will be included.
         """
         if self.N_constituents != 1 or len(self.phases) != 1 or not self.structured:
             raise TypeError('XDMF output requires homogeneous grid')
@@ -1288,7 +1287,7 @@ class Result:
                                                                                                       np.prod(shape))}
                                 data_items[-1].text=f'{os.path.split(self.fname)[1]}:{name}'
 
-        with open(self.fname.with_suffix('.xdmf').name,'w') as f:
+        with open(self.fname.with_suffix('.xdmf').name,'w',newline='\n') as f:
             f.write(xml.dom.minidom.parseString(ET.tostring(xdmf).decode()).toprettyxml())
 
 
@@ -1320,10 +1319,10 @@ class Result:
 
         N_digits = int(np.floor(np.log10(max(1,int(self.increments[-1][3:])))))+1
 
-        for inc in util.show_progress(self.iterate('increments'),len(self.selection['increments'])):
+        for inc in util.show_progress(self.iterate('increments'),len(self.visible['increments'])):
 
-            picked_backup_ho = self.selection['homogenizations'].copy()
+            viewed_backup_ho = self.visible['homogenizations'].copy()
-            self.pick('homogenizations',False)
+            self.view('homogenizations',False)
             for label in (labels if isinstance(labels,list) else [labels]):
                 for o in self.iterate('out_type_ph'):
                     for c in range(self.N_constituents):
@@ -1343,10 +1342,10 @@ class Result:
                             ph_name = re.compile(r'(?<=(phase\/))(.*?)(?=(mechanics))')              # identify  phase name
                             dset_name = prefix+re.sub(ph_name,r'',paths[0].split('/',1)[1])          # remove phase name
                             v.add(array,dset_name+f' / {self._get_attribute(paths[0],"Unit")}')
-            self.pick('homogenizations',picked_backup_ho)
+            self.view('homogenizations',viewed_backup_ho)
 
-            picked_backup_ph = self.selection['phases'].copy()
+            viewed_backup_ph = self.visible['phases'].copy()
-            self.pick('phases',False)
+            self.view('phases',False)
             for label in (labels if isinstance(labels,list) else [labels]):
                 for _ in self.iterate('out_type_ho'):
                     paths = self.get_dataset_location(label)
@@ -1354,7 +1353,7 @@ class Result:
                         continue
                     array = self.read_dataset(paths)
                     v.add(array,paths[0].split('/',1)[1]+f' / {self._get_attribute(paths[0],"Unit")}')
-            self.pick('phases',picked_backup_ph)
+            self.view('phases',viewed_backup_ph)
 
             u = self.read_dataset(self.get_dataset_location('u_n' if mode.lower() == 'cell' else 'u_p'))
             v.add(u,'u')

python/damask/_rotation.py

@@ -35,6 +35,11 @@ class Rotation:
     - b = Q @ a
     - b = np.dot(Q.as_matrix(),a)
 
+    Compound rotations R1 (first) and R2 (second):
+
+    - R = R2 * R1
+    - R = Rotation.from_matrix(np.dot(R2.as_matrix(),R1.as_matrix())
+
     References
     ----------
     D. Rowenhorst et al., Modelling and Simulation in Materials Science and Engineering 23:083501, 2015
@@ -65,22 +70,13 @@ class Rotation:
 
 
     def __repr__(self):
-        """Represent rotation as unit quaternion, rotation matrix, and Bunge-Euler angles."""
+        """Represent rotation as unit quaternion(s)."""
-        if self == Rotation():
+        return f'Quaternion{" " if self.quaternion.shape == (4,) else "s of shape "+str(self.quaternion.shape)+chr(10)}'\
-           return 'Rotation()'
+               + str(self.quaternion)
-        else:
-            return f'Quaternions {self.shape}:\n'+str(self.quaternion) \
-                   if self.quaternion.shape != (4,) else \
-                   '\n'.join([
-                   'Quaternion: (real={:.3f}, imag=<{:+.3f}, {:+.3f}, {:+.3f}>)'.format(*(self.quaternion)),
-                   'Matrix:\n{}'.format(np.round(self.as_matrix(),8)),
-                   'Bunge Eulers / deg: ({:3.2f}, {:3.2f}, {:3.2f})'.format(*self.as_Euler_angles(degrees=True)),
-                    ])
 
 
-    # ToDo: Check difference __copy__ vs __deepcopy__
     def __copy__(self,**kwargs):
-        """Copy."""
+        """Create deep copy."""
         return self.__class__(rotation=kwargs['rotation'] if 'rotation' in kwargs else self.quaternion)
 
     copy = __copy__
@@ -97,6 +93,26 @@ class Rotation:
         """
         Equal to other.
 
+        Equality is determined taking limited floating point precision into account.
+        See numpy.allclose for details.
+
+        Parameters
+        ----------
+        other : Rotation
+            Rotation to check for equality.
+
+        """
+        s = self.quaternion
+        o = other.quaternion
+        if self.shape == () == other.shape:
+            return np.allclose(s,o) or (np.isclose(s[0],0.0) and np.allclose(s,-1.0*o))
+        else:
+            return np.all(np.isclose(s,o),-1) + np.all(np.isclose(s,-1.0*o),-1) * np.isclose(s[...,0],0.0)
+
+    def __ne__(self,other):
+        """
+        Not equal to other.
+
         Equality is determined taking limited floating point precision into
         account. See numpy.allclose for details.
 
@@ -106,13 +122,21 @@ class Rotation:
             Rotation to check for equality.
 
         """
-        return      np.prod(self.shape,dtype=int) == np.prod(other.shape,dtype=int) \
+        return np.logical_not(self==other)
-                and np.allclose(self.quaternion,other.quaternion)
+
+
+    def __array__(self):
+        """Initializer for numpy."""
+        return self.quaternion
 
 
+    @property
+    def size(self):
+        return self.quaternion[...,0].size
+
     @property
     def shape(self):
-        return self.quaternion.shape[:-1]
+        return self.quaternion[...,0].shape
 
 
     def __len__(self):
@@ -127,41 +151,46 @@ class Rotation:
         return dup
 
 
-    def __pow__(self,pwr):
+    def __pow__(self,exp):
         """
-        Raise quaternion to power.
+        Perform the rotation 'exp' times.
-
-        Equivalent to performing the rotation 'pwr' times.
 
         Parameters
         ----------
-        pwr : float
+        exp : float
-            Power to raise quaternion to.
+            Exponent.
 
         """
         phi = np.arccos(self.quaternion[...,0:1])
         p = self.quaternion[...,1:]/np.linalg.norm(self.quaternion[...,1:],axis=-1,keepdims=True)
-        return self.copy(rotation=Rotation(np.block([np.cos(pwr*phi),np.sin(pwr*phi)*p]))._standardize())
+        return self.copy(rotation=Rotation(np.block([np.cos(exp*phi),np.sin(exp*phi)*p]))._standardize())
 
-
+    def __ipow__(self,exp):
-    def __mul__(self,other):
-        """Standard multiplication is not implemented."""
-        raise NotImplementedError('Use "R@b", i.e. matmul, to apply rotation "R" to object "b"')
-
-
-    def __matmul__(self,other):
         """
-        Rotation of vector, second or fourth order tensor, or rotation object.
+        Perform the rotation 'exp' times (in-place).
 
         Parameters
         ----------
-        other : numpy.ndarray or Rotation
+        exp : float
-            Vector, second or fourth order tensor, or rotation object that is rotated.
+            Exponent.
+
+        """
+        return self**exp
+
+
+    def __mul__(self,other):
+        """
+        Compose this rotation with other.
+
+        Parameters
+        ----------
+        other : Rotation of shape(self.shape)
+            Rotation for composition.
 
         Returns
         -------
-        other_rot : numpy.ndarray or Rotation
+        composition : Rotation
-            Rotated vector, second or fourth order tensor, or rotation object.
+            Compound rotation self*other, i.e. first other then self rotation.
 
         """
         if isinstance(other,Rotation):
@@ -172,8 +201,71 @@ class Rotation:
             q = (q_m*q_o - np.einsum('...i,...i',p_m,p_o).reshape(self.shape+(1,)))
             p = q_m*p_o + q_o*p_m + _P * np.cross(p_m,p_o)
             return Rotation(np.block([q,p]))._standardize()
+        else:
+            raise TypeError('Use "R@b", i.e. matmul, to apply rotation "R" to object "b"')
 
-        elif isinstance(other,np.ndarray):
+    def __imul__(self,other):
+        """
+        Compose this rotation with other (in-place).
+
+        Parameters
+        ----------
+        other : Rotation of shape(self.shape)
+            Rotation for composition.
+
+        """
+        return self*other
+
+
+    def __truediv__(self,other):
+        """
+        Compose this rotation with inverse of other.
+
+        Parameters
+        ----------
+        other : damask.Rotation of shape (self.shape)
+            Rotation to inverse composition.
+
+        Returns
+        -------
+        composition : Rotation
+            Compound rotation self*(~other), i.e. first inverse of other then self rotation.
+
+        """
+        if isinstance(other,Rotation):
+            return self*~other
+        else:
+            raise TypeError('Use "R@b", i.e. matmul, to apply rotation "R" to object "b"')
+
+    def __itruediv__(self,other):
+        """
+        Compose this rotation with inverse of other (in-place).
+
+        Parameters
+        ----------
+        other : Rotation of shape (self.shape)
+            Rotation to inverse composition.
+
+        """
+        return self/other
+
+
+    def __matmul__(self,other):
+        """
+        Rotation of vector, second order tensor, or fourth order tensor.
+
+        Parameters
+        ----------
+        other : numpy.ndarray of shape (...,3), (...,3,3), or (...,3,3,3,3)
+            Vector or tensor on which to apply the rotation.
+
+        Returns
+        -------
+        rotated : numpy.ndarray of shape (...,3), (...,3,3), or (...,3,3,3,3)
+            Rotated vector or tensor, i.e. transformed to frame defined by rotation.
+
+        """
+        if isinstance(other,np.ndarray):
             if self.shape + (3,) == other.shape:
                 q_m = self.quaternion[...,0]
                 p_m = self.quaternion[...,1:]
@@ -193,9 +285,13 @@ class Rotation:
                 return np.einsum('...im,...jn,...ko,...lp,...mnop',R,R,R,R,other)
             else:
                 raise ValueError('Can only rotate vectors, 2nd order tensors, and 4th order tensors')
+        elif isinstance(other,Rotation):
+            raise TypeError('Use "R1*R2", i.e. multiplication, to compose rotations "R1" and "R2"')
         else:
             raise TypeError(f'Cannot rotate {type(other)}')
 
+    apply = __matmul__
+
 
     def _standardize(self):
         """Standardize quaternion (ensure positive real hemisphere)."""
@@ -296,7 +392,7 @@ class Rotation:
             Rotation to which the misorientation is computed.
 
         """
-        return other@~self
+        return other*~self
 
 
     ################################################################################################
@@ -379,15 +475,17 @@ class Rotation:
 
         Parameters
         ----------
-        vector : bool, optional
+        compact : bool, optional
-            Return as actual Rodrigues-Frank vector, i.e. axis
+            Return as actual Rodrigues-Frank vector,
-            and angle argument are not separated.
+            i.e. axis and angle argument are not separated.
 
         Returns
         -------
-        rho : numpy.ndarray of shape (...,4) unless vector == True:
+        rho : numpy.ndarray of shape (...,4) containing 
-            numpy.ndarray of shape (...,3)
+            [n_1, n_2, n_3, tan(ω/2)], ǀnǀ = 1 and ω ∈ [0,π]
-            Rodrigues-Frank vector: [n_1, n_2, n_3, tan(ω/2)], ǀnǀ = 1 and ω ∈ [0,π].
+            unless compact == True:
+            numpy.ndarray of shape (...,3) containing 
+            tan(ω/2) [n_1, n_2, n_3], ω ∈ [0,π].
 
         """
         ro = Rotation._qu2ro(self.quaternion)
@@ -415,8 +513,8 @@ class Rotation:
 
         Returns
         -------
-        c : numpy.ndarray of shape (...,3)
+        x : numpy.ndarray of shape (...,3)
-              Cubochoric vector: (c_1, c_2, c_3), max(c_i) < 1/2*π^(2/3).
+              Cubochoric vector: (x_1, x_2, x_3), max(x_i) < 1/2*π^(2/3).
 
         """
         return Rotation._qu2cu(self.quaternion)
@@ -427,8 +525,7 @@ class Rotation:
     @staticmethod
     def from_quaternion(q,
                         accept_homomorph = False,
-                        P = -1,
+                        P = -1):
-                        **kwargs):
         """
         Initialize from quaternion.
 
@@ -463,8 +560,7 @@ class Rotation:
 
     @staticmethod
     def from_Euler_angles(phi,
-                          degrees = False,
+                          degrees = False):
-                          **kwargs):
         """
         Initialize from Bunge-Euler angles.
 
@@ -491,8 +587,7 @@ class Rotation:
     def from_axis_angle(axis_angle,
                         degrees = False,
                         normalize = False,
-                        P = -1,
+                        P = -1):
-                        **kwargs):
         """
         Initialize from Axis angle pair.
 
@@ -529,8 +624,7 @@ class Rotation:
     @staticmethod
     def from_basis(basis,
                    orthonormal = True,
-                   reciprocal = False,
+                   reciprocal = False):
-                   **kwargs):
         """
         Initialize from lattice basis vectors.
 
@@ -564,7 +658,7 @@ class Rotation:
         return Rotation(Rotation._om2qu(om))
 
     @staticmethod
-    def from_matrix(R,**kwargs):
+    def from_matrix(R):
         """
         Initialize from rotation matrix.
 
@@ -608,8 +702,7 @@ class Rotation:
     @staticmethod
     def from_Rodrigues_vector(rho,
                               normalize = False,
-                              P = -1,
+                              P = -1):
-                              **kwargs):
         """
         Initialize from Rodrigues-Frank vector (angle separated from axis).
 
@@ -640,8 +733,7 @@ class Rotation:
 
     @staticmethod
     def from_homochoric(h,
-                        P = -1,
+                        P = -1):
-                        **kwargs):
         """
         Initialize from homochoric vector.
 
@@ -667,21 +759,20 @@ class Rotation:
         return Rotation(Rotation._ho2qu(ho))
 
     @staticmethod
-    def from_cubochoric(c,
+    def from_cubochoric(x,
-                        P = -1,
+                        P = -1):
-                        **kwargs):
         """
         Initialize from cubochoric vector.
 
         Parameters
         ----------
-        c : numpy.ndarray of shape (...,3)
+        x : numpy.ndarray of shape (...,3)
-            Cubochoric vector: (c_1, c_2, c_3), max(c_i) < 1/2*π^(2/3).
+            Cubochoric vector: (x_1, x_2, x_3), max(x_i) < 1/2*π^(2/3).
         P : int ∈ {-1,1}, optional
             Convention used. Defaults to -1.
 
         """
-        cu = np.array(c,dtype=float)
+        cu = np.array(x,dtype=float)
         if cu.shape[:-2:-1] != (3,):
             raise ValueError('Invalid shape.')
         if abs(P) != 1:
@@ -697,8 +788,7 @@ class Rotation:
 
     @staticmethod
     def from_random(shape = None,
-                    rng_seed = None,
+                    rng_seed = None):
-                    **kwargs):
         """
         Draw random rotation.
 
@@ -791,8 +881,7 @@ class Rotation:
                                  sigma,
                                  N = 500,
                                  degrees = True,
-                                 rng_seed = None,
+                                 rng_seed = None):
-                                 **kwargs):
         """
         Calculate set of rotations with Gaussian distribution around center.
 
@@ -819,7 +908,7 @@ class Rotation:
                              np.sqrt(1-u**2)*np.sin(Theta),
                              u, omega])
 
-        return  Rotation.from_axis_angle(p) @ center
+        return  Rotation.from_axis_angle(p) * center
 
 
     @staticmethod
@@ -828,8 +917,7 @@ class Rotation:
                              sigma = 0.0,
                              N = 500,
                              degrees = True,
-                             rng_seed = None,
+                             rng_seed = None):
-                             **kwargs):
         """
         Calculate set of rotations with Gaussian distribution around direction.
 
@@ -870,8 +958,8 @@ class Rotation:
         f[::2,:3] *= -1                                                                             # flip half the rotation axes to negative sense
 
         return R_align.broadcast_to(N) \
-             @ Rotation.from_axis_angle(p,normalize=True) \
+             * Rotation.from_axis_angle(p,normalize=True) \
-             @ Rotation.from_axis_angle(f)
+             * Rotation.from_axis_angle(f)
 
 
 ####################################################################################################
@@ -1060,7 +1148,6 @@ class Rotation:
     @staticmethod
     def _om2ax(om):
         """Rotation matrix to axis angle pair."""
-        #return Rotation._qu2ax(Rotation._om2qu(om)) # HOTFIX
         diag_delta = -_P*np.block([om[...,1,2:3]-om[...,2,1:2],
                                    om[...,2,0:1]-om[...,0,2:3],
                                    om[...,0,1:2]-om[...,1,0:1]

python/damask/_table.py

@@ -26,7 +26,7 @@ class Table:
         comments_ = [comments] if isinstance(comments,str) else comments
         self.comments = [] if comments_ is None else [c for c in comments_]
         self.data = pd.DataFrame(data=data)
-        self.shapes = { k:(v,) if isinstance(v,(np.int,int)) else v for k,v in shapes.items() }
+        self.shapes = { k:(v,) if isinstance(v,(np.int64,np.int32,int)) else v for k,v in shapes.items() }
         self._label_uniform()
 
     def __repr__(self):
@@ -42,12 +42,10 @@ class Table:
         return len(self.data)
 
     def __copy__(self):
-        """Copy Table."""
+        """Create deep copy."""
         return copy.deepcopy(self)
 
-    def copy(self):
+    copy = __copy__
-        """Copy Table."""
-        return self.__copy__()
 
 
     def _label_discrete(self):
@@ -191,6 +189,11 @@ class Table:
         label : str
             Column label.
 
+        Returns
+        -------
+        data : numpy.ndarray
+            Array of column data.
+
         """
         if re.match(r'[0-9]*?_',label):
             idx,key = label.split('_',1)
@@ -214,6 +217,11 @@ class Table:
         info : str, optional
             Human-readable information about the new data.
 
+        Returns
+        -------
+        table : Table
+            Updated table.
+
         """
         dup = self.copy()
         dup._add_comment(label,data.shape[1:],info)
@@ -240,6 +248,11 @@ class Table:
         info : str, optional
             Human-readable information about the modified data.
 
+        Returns
+        -------
+        table : Table
+            Updated table.
+
         """
         dup = self.copy()
         dup._add_comment(label,data.shape[1:],info)
@@ -263,6 +276,11 @@ class Table:
         label : str
             Column label.
 
+        Returns
+        -------
+        table : Table
+            Updated table.
+
         """
         dup = self.copy()
         dup.data.drop(columns=label,inplace=True)
@@ -281,6 +299,11 @@ class Table:
         label_new : str or iterable of str
             New column label(s).
 
+        Returns
+        -------
+        table : Table
+            Updated table.
+
         """
         dup = self.copy()
         columns = dict(zip([old] if isinstance(old,str) else old,
@@ -302,6 +325,11 @@ class Table:
         ascending : bool or list, optional
             Set sort order.
 
+        Returns
+        -------
+        table : Table
+            Updated table.
+
         """
         dup = self.copy()
         dup._label_discrete()
@@ -322,6 +350,11 @@ class Table:
         other : Table
             Table to append.
 
+        Returns
+        -------
+        table : Table
+            Concatenated table.
+
         """
         if self.shapes != other.shapes or not self.data.columns.equals(other.data.columns):
             raise KeyError('Labels or shapes or order do not match')
@@ -342,6 +375,11 @@ class Table:
         other : Table
             Table to join.
 
+        Returns
+        -------
+        table : Table
+            Joined table.
+
         """
         if set(self.shapes) & set(other.shapes) or self.data.shape[0] != other.data.shape[0]:
             raise KeyError('Dublicated keys or row count mismatch')
@@ -382,7 +420,7 @@ class Table:
                   [f'# {comment}' for comment in self.comments]
 
         try:
-            fhandle = open(fname,'w')
+            fhandle = open(fname,'w',newline='\n')
         except TypeError:
             fhandle = fname
 

python/damask/_test.py

@@ -5,6 +5,7 @@ import logging
 import logging.config
 from collections.abc import Iterable
 from optparse import OptionParser
+from pathlib import Path
 
 import numpy as np
 
@@ -180,7 +181,7 @@ class Test:
 
   def fileInRoot(self,dir,file):
     """Path to a file in the root directory of DAMASK."""
-    return str(damask.environment.root_dir/dir/file)
+    return str(Path(os.environ['DAMASK_ROOT'])/dir/file)
 
 
   def fileInReference(self,file):
@@ -282,40 +283,6 @@ class Test:
     return out,error
 
 
-
-  def compare_Array(self,File1,File2):
-
-    import numpy as np
-    logging.info('\n '.join(['comparing',File1,File2]))
-    table = damask.Table.load(File1)
-    len1 = len(table.comments)+2
-    table = damask.Table.load(File2)
-    len2 = len(table.comments)+2
-
-    refArray = np.nan_to_num(np.genfromtxt(File1,missing_values='n/a',skip_header = len1,autostrip=True))
-    curArray = np.nan_to_num(np.genfromtxt(File2,missing_values='n/a',skip_header = len2,autostrip=True))
-
-    if len(curArray) == len(refArray):
-      refArrayNonZero = refArray[refArray.nonzero()]
-      curArray        = curArray[refArray.nonzero()]
-      max_err = np.   max(abs(refArrayNonZero[curArray.nonzero()]/curArray[curArray.nonzero()]-1.))
-      max_loc = np.argmax(abs(refArrayNonZero[curArray.nonzero()]/curArray[curArray.nonzero()]-1.))
-      refArrayNonZero = refArrayNonZero[curArray.nonzero()]
-      curArray        = curArray[curArray.nonzero()]
-      print(f' ********\n * maximum relative error {max_err} between {refArrayNonZero[max_loc]} and {curArray[max_loc]}\n ********')
-      return max_err
-    else:
-       raise Exception(f'mismatch in array sizes ({len(refArray)} and {len(curArray)}) to compare')
-
-
-  def compare_ArrayRefCur(self,ref,cur=''):
-
-    if cur == '': cur = ref
-    refName = self.fileInReference(ref)
-    curName = self.fileInCurrent(cur)
-    return self.compare_Array(refName,curName)
-
-
   def compare_Table(self,headings0,file0,
                          headings1,file1,
                          normHeadings='',normType=None,
@@ -468,101 +435,6 @@ class Test:
     return (mean < meanTol) & (std < stdTol)
 
 
-  def compare_Tables(self,
-                     files   = [None,None],                                    # list of file names
-                     columns = [None],                                         # list of list of column labels (per file)
-                     rtol    = 1e-5,
-                     atol    = 1e-8,
-                     debug   = False):
-    """Compare multiple tables with np.allclose."""
-    if not (isinstance(files, Iterable) and not isinstance(files, str)):       # check whether list of files is requested
-      files = [str(files)]
-
-    if len(files) < 2: return True                                             # single table is always close to itself...
-
-    tables = [damask.Table.load(filename) for filename in files]
-
-    columns += [columns[0]]*(len(files)-len(columns))                          # extend to same length as files
-    columns = columns[:len(files)]                                             # truncate to same length as files
-
-    for i,column in enumerate(columns):
-      if column is None: columns[i] = list(tables[i].shapes.keys())           # if no column is given, use all
-
-    logging.info('comparing ASCIItables')
-    for i in range(len(columns)):
-      columns[i] = columns[0]  if not columns[i] else \
-                 ([columns[i]] if not (isinstance(columns[i], Iterable) and not isinstance(columns[i], str)) else \
-                   columns[i]
-                 )
-      logging.info(files[i]+': '+','.join(columns[i]))
-
-    dimensions = [np.prod(tables[0].shapes[c]) for c in columns[0]]            # width of each requested column
-    maximum = np.zeros_like(columns[0],dtype=float)                            # one magnitude per column entry
-    data = []                                                                  # list of feature table extracted from each file (ASCII table)
-
-    for i,(table,labels) in enumerate(zip(tables,columns)):
-      if np.any(dimensions != [np.prod(table.shapes[c]) for c in labels]):     # check data object consistency
-        logging.critical(f'Table {files[i]} differs in data layout.')
-        return False
-      data.append(np.hstack(list(table.get(label) for label in labels)).astype(np.float))           # store
-
-      for j,label in enumerate(labels):                                        # iterate over object labels
-        maximum[j] = np.maximum(
-                       maximum[j],
-                       np.amax(np.linalg.norm(table.get(label),
-                                              axis=1))
-                      )                                                        # find maximum Euclidean norm across rows
-
-    maximum = np.where(maximum > 0.0, maximum, 1.0)                            # avoid div by zero for zero columns
-    maximum = np.repeat(maximum,dimensions)                                    # spread maximum over columns of each object
-
-    for i in range(len(data)):
-      data[i] /= maximum                                                       # normalize each table
-      logging.info(f'shape of data {i}: {data[i].shape}')
-
-    if debug:
-      violators = np.absolute(data[0]-data[1]) > atol + rtol*np.absolute(data[1])
-      logging.info(f'shape of violators: {violators.shape}')
-      for j,culprits in enumerate(violators):
-        goodguys = np.logical_not(culprits)
-        if culprits.any():
-          logging.info(f'{j} has {np.sum(culprits)}')
-          logging.info(f'deviation: {np.absolute(data[0][j]-data[1][j])[culprits]}')
-          logging.info(f'data     : {np.absolute(data[1][j])[culprits]}')
-          logging.info(f'deviation: {np.absolute(data[0][j]-data[1][j])[goodguys]}')
-          logging.info(f'data     : {np.absolute(data[1][j])[goodguys]}')
-
-    allclose = True                                                            # start optimistic
-    for i in range(1,len(data)):
-      allclose &= np.allclose(data[i-1],data[i],rtol,atol)                     # accumulate "pessimism"
-
-    return allclose
-
-
-  def compare_TableRefCur(self,headingsRef,ref,headingsCur='',cur='',
-                               normHeadings='',normType=None,
-                               absoluteTolerance=False,perLine=False,skipLines=[]):
-
-    return self.compare_Table(headingsRef,
-                              self.fileInReference(ref),
-                              headingsRef if headingsCur == '' else headingsCur,
-                              self.fileInCurrent(ref if cur == '' else cur),
-                              normHeadings,normType,
-                              absoluteTolerance,perLine,skipLines)
-
-
-  def compare_TableCurCur(self,headingsCur0,Cur0,Cur1,
-                               headingsCur1='',
-                               normHeadings='',normType=None,
-                               absoluteTolerance=False,perLine=False,skipLines=[]):
-
-    return self.compare_Table(headingsCur0,
-                              self.fileInCurrent(Cur0),
-                              headingsCur0 if headingsCur1 == '' else headingsCur1,
-                              self.fileInCurrent(Cur1),
-                              normHeadings,normType,absoluteTolerance,perLine,skipLines)
-
-
   def report_Success(self,culprit):
 
     ret = culprit

python/damask/_vtk.py

@@ -10,7 +10,6 @@ from vtk.util.numpy_support import numpy_to_vtkIdTypeArray as np_to_vtkIdTypeArr
 from vtk.util.numpy_support import vtk_to_numpy            as vtk_to_np
 
 from . import util
-from . import environment
 from . import Table
 
 
@@ -247,8 +246,8 @@ class VTK:
                 raise ValueError('No label defined for numpy.ndarray')
 
             N_data = data.shape[0]
-            d = np_to_vtk((data.astype(np.float32) if data.dtype in [np.float64, np.float128]
+            d = np_to_vtk((data.astype(np.single) if data.dtype in [np.double, np.longdouble] else
-                      else data).reshape(N_data,-1),deep=True)                               # avoid large files
+                           data).reshape(N_data,-1),deep=True)                                      # avoid large files
             d.SetName(label)
 
             if   N_data == N_points:
@@ -348,6 +347,21 @@ class VTK:
 
         See http://compilatrix.com/article/vtk-1 for further ideas.
         """
+        try:
+            import wx
+            _ = wx.App(False)                                                                       # noqa
+            width, height = wx.GetDisplaySize()
+        except ImportError:
+            try:
+                import tkinter
+                tk = tkinter.Tk()
+                width  = tk.winfo_screenwidth()
+                height = tk.winfo_screenheight()
+                tk.destroy()
+            except Exception as e:
+                width  = 1024
+                height =  768
+
         mapper = vtk.vtkDataSetMapper()
         mapper.SetInputData(self.vtk_data)
         actor = vtk.vtkActor()
@@ -361,7 +375,7 @@ class VTK:
         ren.AddActor(actor)
         ren.SetBackground(0.2,0.2,0.2)
 
-        window.SetSize(environment.screen_size[0],environment.screen_size[1])
+        window.SetSize(width,height)
 
         iren = vtk.vtkRenderWindowInteractor()
         iren.SetRenderWindow(window)

python/damask/solver/_marc.py

@@ -2,14 +2,13 @@ import subprocess
 import shlex
 import re
 import io
+import os
 from pathlib import Path
 
-from .. import environment
-
 class Marc:
     """Wrapper to run DAMASK with MSCMarc."""
 
-    def __init__(self,version=environment.options['MSC_VERSION']):
+    def __init__(self,version=os.environ['MSC_VERSION']):
         """
         Create a Marc solver object.
 
@@ -25,9 +24,7 @@ class Marc:
     @property
     def library_path(self):
 
-        path_MSC = environment.options['MSC_ROOT']
+        path_lib = Path(f'{os.environ["MSC_ROOT"]}/mentat{self.version}/shlib/linux64')
-        path_lib = Path(f'{path_MSC}/mentat{self.version}/shlib/linux64')
-
         if not path_lib.is_dir():
             raise FileNotFoundError(f'library path "{path_lib}" not found')
 
@@ -37,9 +34,7 @@ class Marc:
     @property
     def tools_path(self):
 
-        path_MSC   = environment.options['MSC_ROOT']
+        path_tools = Path(f'{os.environ["MSC_ROOT"]}/marc{self.version}/tools')
-        path_tools = Path(f'{path_MSC}/marc{self.version}/tools')
-
         if not path_tools.is_dir():
             raise FileNotFoundError(f'tools path "{path_tools}" not found')
 
@@ -54,7 +49,7 @@ class Marc:
                    optimization = '',
                   ):
 
-        usersub = environment.root_dir/'src/DAMASK_marc'
+        usersub = Path(os.environ['DAMASK_ROOT'])/'src/DAMASK_marc'
         usersub = usersub.parent/(usersub.name + ('.f90' if compile else '.marc'))
         if not usersub.is_file():
             raise FileNotFoundError(f'subroutine ({"source" if compile else "binary"}) "{usersub}" not found')
@@ -71,7 +66,7 @@ class Marc:
 
         if logfile is not None:
             try:
-                f = open(logfile,'w+')
+                f = open(logfile,'w+',newline='\n')
             except TypeError:
                 f = logfile
         else:

python/damask/util.py

@@ -133,6 +133,8 @@ def execute(cmd,
     stdout = stdout.decode('utf-8').replace('\x08','')
     stderr = stderr.decode('utf-8').replace('\x08','')
     if process.returncode != 0:
+        print(stdout)
+        print(stderr)
         raise RuntimeError(f"'{cmd}' failed with returncode {process.returncode}")
     return stdout, stderr
 
@@ -183,7 +185,7 @@ def scale_to_coprime(v):
         # Python 3.9 provides math.lcm, see https://stackoverflow.com/questions/51716916.
         return a * b // np.gcd(a, b)
 
-    m = (np.array(v) * reduce(lcm, map(lambda x: int(get_square_denominator(x)),v)) ** 0.5).astype(np.int)
+    m = (np.array(v) * reduce(lcm, map(lambda x: int(get_square_denominator(x)),v)) ** 0.5).astype(int)
     m = m//reduce(np.gcd,m)
 
     with np.errstate(invalid='ignore'):
@@ -193,7 +195,7 @@ def scale_to_coprime(v):
     return m
 
 
-def project_stereographic(vector,normalize=False):
+def project_stereographic(vector,direction='z',normalize=True,keepdims=False):
     """
     Apply stereographic projection to vector.
 
@@ -201,18 +203,37 @@ def project_stereographic(vector,normalize=False):
     ----------
     vector : numpy.ndarray of shape (...,3)
         Vector coordinates to be projected.
+    direction : str
+        Projection direction 'x', 'y', or 'z'.
+        Defaults to 'z'.
     normalize : bool
-        Ensure unit length for vector. Defaults to False.
+        Ensure unit length of input vector. Defaults to True.
+    keepdims : bool
+        Maintain three-dimensional output coordinates.
+        Default two-dimensional output uses right-handed frame spanned by
+        the next and next-next axis relative to the projection direction,
+        e.g. x-y when projecting along z and z-x when projecting along y.
 
     Returns
     -------
-    coordinates : numpy.ndarray of shape (...,2)
+    coordinates : numpy.ndarray of shape (...,2 | 3)
         Projected coordinates.
 
+    Examples
+    --------
+    >>> project_stereographic(np.ones(3))
+        [0.3660254, 0.3660254]
+    >>> project_stereographic(np.ones(3),direction='x',normalize=False,keepdims=True)
+        [0, 0.5, 0.5]
+    >>> project_stereographic([0,1,1],direction='y',normalize=True,keepdims=False)
+        [0.41421356, 0]
+
     """
-    v_ = vector/np.linalg.norm(vector,axis=-1,keepdims=True) if normalize else vector
+    shift = 'zyx'.index(direction)
-    return np.block([v_[...,:2]/(1+np.abs(v_[...,2:3])),
+    v_ = np.roll(vector/np.linalg.norm(vector,axis=-1,keepdims=True) if normalize else vector,
-                     np.zeros_like(v_[...,2:3])])
+                 shift,axis=-1)
+    return np.roll(np.block([v_[...,:2]/(1+np.abs(v_[...,2:3])),np.zeros_like(v_[...,2:3])]),
+                   -shift if keepdims else 0,axis=-1)[...,:3 if keepdims else 2]
 
 
 def execution_stamp(class_name,function_name=None):

python/setup.py

@@ -6,28 +6,29 @@ with open(Path(__file__).parent/'damask/VERSION') as f:
   version = re.sub(r'(-([^-]*)).*$',r'.\2',re.sub(r'^v(\d+\.\d+(\.\d+)?)',r'\1',f.readline().strip()))
 
 setuptools.setup(
-    name="damask",
+    name='damask',
     version=version,
-    author="The DAMASK team",
+    author='The DAMASK team',
-    author_email="damask@mpie.de",
+    author_email='damask@mpie.de',
-    description="DAMASK library",
+    description='DAMASK library',
-    long_description="Python library for pre and post processing of DAMASK simulations",
+    long_description='Python library for pre and post processing of DAMASK simulations',
-    url="https://damask.mpie.de",
+    url='https://damask.mpie.de',
     packages=setuptools.find_packages(),
     include_package_data=True,
+    python_requires = '>=3.6',
     install_requires = [
-        "pandas",                                                                                   # requires numpy
+        'pandas>=0.24',                                                                             # requires numpy
-        "scipy",
+        'scipy>=1.2',
-        "h5py",                                                                                     # requires numpy
+        'h5py>=2.9',                                                                                # requires numpy
-        "vtk",
+        'vtk>=8.1',
-        "matplotlib",                                                                               # requires numpy, pillow
+        'matplotlib>=3.0',                                                                          # requires numpy, pillow
-        "pyaml"
+        'pyaml>=3.12'
     ],
     classifiers = [
-        "Intended Audience :: Science/Research",
+        'Intended Audience :: Science/Research',
-        "Topic :: Scientific/Engineering",
+        'Topic :: Scientific/Engineering',
-        "Programming Language :: Python :: 3",
+        'Programming Language :: Python :: 3',
-        "License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)",
+        'License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)',
-        "Operating System :: OS Independent",
+        'Operating System :: OS Independent',
     ],
 )

python/tests/reference/ConfigMaterial/material.yaml

@@ -1,32 +1,32 @@
 homogenization:
   SX:
     N_constituents: 1
-    mechanics: {type: none}
+    mechanics: {type: pass}
   Taylor:
     N_constituents: 2
     mechanics: {type: isostrain}
 
 material:
   - constituents:
-      - fraction: 1.0
+      - v: 1.0
         O: [1.0, 0.0, 0.0, 0.0]
         phase: Aluminum
     homogenization: SX
   - constituents:
-      - fraction: 1.0
+      - v: 1.0
         O: [0.7936696712125002, -0.28765777461664166, -0.3436487135089419, 0.4113964260949434]
         phase: Aluminum
     homogenization: SX
   - constituents:
-      - fraction: 1.0
+      - v: 1.0
         O: [0.3986143167493579, -0.7014883552495493, 0.2154871765709027, 0.5500781677772945]
         phase: Aluminum
     homogenization: SX
   - constituents:
-      - fraction: 0.5
+      - v: 0.5
         O: [0.28645844315788244, -0.022571491243423537, -0.467933059311115, -0.8357456192708106]
         phase: Aluminum
-      - fraction: 0.5
+      - v: 0.5
         O: [0.3986143167493579, -0.7014883552495493, 0.2154871765709027, 0.5500781677772945]
         phase: Steel
     homogenization: Taylor

python/tests/test_Config.py

@@ -22,6 +22,19 @@ class TestConfig:
         with open(tmp_path/'config.yaml') as f:
             assert Config.load(f) == config
 
+    def test_add_remove(self):
+        dummy = {'hello':'world','foo':'bar'}
+        config = Config()
+        config |= dummy
+        assert config == Config() | dummy
+        config = config.delete(dummy)
+        assert config == Config()
+        assert (config |        dummy ).delete(        'hello'            ) == config | {'foo':'bar'}
+        assert (config |        dummy ).delete([       'hello',  'foo'   ]) == config
+        assert (config | Config(dummy)).delete({       'hello':1,'foo':2 }) == config
+        assert (config | Config(dummy)).delete(Config({'hello':1        })) == config | {'foo':'bar'}
+
+
     def test_repr(self,tmp_path):
         config = Config()
         config['A'] = 1

python/tests/test_ConfigMaterial.py

@@ -5,6 +5,7 @@ import numpy as np
 
 from damask import ConfigMaterial
 from damask import Table
+from damask import Rotation
 
 @pytest.fixture
 def ref_path(ref_path_base):
@@ -42,7 +43,7 @@ class TestConfigMaterial:
 
     def test_invalid_fraction(self,ref_path):
         material_config = ConfigMaterial.load(ref_path/'material.yaml')
-        material_config['material'][0]['constituents'][0]['fraction']=.9
+        material_config['material'][0]['constituents'][0]['v']=.9
         assert not material_config.is_valid
 
     @pytest.mark.parametrize('item',['homogenization','phase','material'])
@@ -85,42 +86,25 @@ class TestConfigMaterial:
 
     def test_from_table(self):
         N = np.random.randint(3,10)
-        a = np.vstack((np.hstack((np.arange(N),np.arange(N)[::-1])),np.ones(N*2),np.zeros(N*2),np.ones(N*2))).T
+        a = np.vstack((np.hstack((np.arange(N),np.arange(N)[::-1])),np.ones(N*2),np.zeros(N*2),np.ones(N*2),np.ones(N*2))).T
-        t = Table(a,{'varying':2,'constant':2})
+        t = Table(a,{'varying':1,'constant':4})
-        c = ConfigMaterial.from_table(t,constituents={'a':'varying','b':'1_constant'},c='2_constant')
+        c = ConfigMaterial.from_table(t,**{'phase':'varying','O':'constant','homogenization':'4_constant'})
         assert len(c['material']) == N
         for i,m in enumerate(c['material']):
-            c = m['constituents'][0]
+            assert m['homogenization'] == 1 and (m['constituents'][0]['O'] == [1,0,1,1]).all()
-            assert m['c'] == 1 and c['b'] == 0 and (c['a'] == [i,1]).all()
 
-    def test_constituents(self):
+    @pytest.mark.parametrize('N,n,kw',[
-        c = ConfigMaterial._constituents(c=1,v=[2,3])
+                                        (1,1,{'phase':'Gold',
-        assert c[0][0]['c'] == c[1][0]['c']    == 1
+                                              'O':[1,0,0,0],
-        assert c[0][0]['v'] == c[1][0]['v'] -1 ==2
+                                              'homogenization':'SX'}),
-
+                                        (3,1,{'phase':'Gold',
-    @pytest.mark.parametrize('constituents',[{'W':1,'X':[2,3]},{'Y':4},{'Z':[5,6]}])
+                                              'O':Rotation.from_random(3),
-    @pytest.mark.parametrize('a',[[7.,8.],9.])
+                                              'homogenization':'SX'}),
-    @pytest.mark.parametrize('b',['bd',['efg','hi']])
+                                        (2,3,{'phase':np.broadcast_to(['a','b','c'],(2,3)),
-    def test_material_add(self,tmp_path,constituents,a,b):
+                                              'O':Rotation.from_random((2,3)),
-        len_c = len(ConfigMaterial()._constituents(1,**constituents))
+                                              'homogenization':['SX','PX']}),
-        len_a = len(a) if isinstance(a,list) else 1
+                                        ])
-        len_b = len(b) if isinstance(b,list) else 1
+    def test_material_add(self,kw,N,n):
-        m = ConfigMaterial().material_add(constituents,a=a,b=b)
+        m = ConfigMaterial().material_add(**kw)
-        m.save()
+        assert len(m['material']) == N
-        assert len(m['material']) == np.max([len_a,len_b,len_c])
+        assert len(m['material'][0]['constituents']) == n
-
-    @pytest.mark.parametrize('constituents',[{'W':1,'X':np.array([2,3])},{'Y':4},{'Z':np.array([5,6])}])
-    @pytest.mark.parametrize('a',[np.array([7,8]),9])
-    def test_material_add_np(self,tmp_path,constituents,a):
-        len_c = len(ConfigMaterial()._constituents(1,**constituents))
-        len_a = len(a) if isinstance(a,np.ndarray) else 1
-        m = ConfigMaterial().material_add(constituents,ld=a)
-        m.save()
-        assert len(m['material']) == np.max([len_a,len_c])
-
-    @pytest.mark.parametrize('constituents',[{'X':np.array([2,3,4,5])},{'Y':4}])
-    @pytest.mark.parametrize('a',[np.array([1,2,3]),[4,5,6]])
-    @pytest.mark.parametrize('b',[np.array([6.,7.]),[8.,9.]])
-    def test_material_add_invalid(self,constituents,a,b):
-        with pytest.raises(ValueError):
-            ConfigMaterial().material_add(constituents,a=a,u=b)

python/tests/test_Grid.py

@@ -347,7 +347,7 @@ class TestGrid:
     @pytest.mark.parametrize('approach',['Laguerre','Voronoi'])
     def test_tessellate_bicrystal(self,approach):
         cells = np.random.randint(5,10,3)*2
-        size  = cells.astype(np.float)
+        size  = cells.astype(float)
         seeds = np.vstack((size*np.array([0.5,0.25,0.5]),size*np.array([0.5,0.75,0.5])))
         material = np.zeros(cells)
         material[:,cells[1]//2:,:] = 1

python/tests/test_Orientation.py

@@ -7,6 +7,7 @@ from damask import Orientation
 from damask import Table
 from damask import lattice
 from damask import util
+from damask import grid_filters
 
 
 @pytest.fixture
@@ -25,13 +26,16 @@ class TestOrientation:
     @pytest.mark.parametrize('shape',[None,5,(4,6)])
     def test_equal(self,lattice,shape):
         R = Rotation.from_random(shape)
-        assert Orientation(R,lattice) == Orientation(R,lattice)
+        assert Orientation(R,lattice) == Orientation(R,lattice) if shape is None else \
+              (Orientation(R,lattice) == Orientation(R,lattice)).all()
+
 
     @pytest.mark.parametrize('lattice',Orientation.crystal_families)
     @pytest.mark.parametrize('shape',[None,5,(4,6)])
     def test_unequal(self,lattice,shape):
         R = Rotation.from_random(shape)
-        assert not(Orientation(R,lattice) != Orientation(R,lattice))
+        assert not ( Orientation(R,lattice) != Orientation(R,lattice) if shape is None else \
+                    (Orientation(R,lattice) != Orientation(R,lattice)).any())
 
     @pytest.mark.parametrize('a,b',[
                                     (dict(rotation=[1,0,0,0]),
@@ -115,7 +119,7 @@ class TestOrientation:
                    == np.eye(3))
 
     def test_from_cubochoric(self):
-        assert np.all(Orientation.from_cubochoric(c=np.zeros(3),lattice='triclinic').as_matrix()
+        assert np.all(Orientation.from_cubochoric(x=np.zeros(3),lattice='triclinic').as_matrix()
                    == np.eye(3))
 
     def test_from_spherical_component(self):
@@ -138,7 +142,7 @@ class TestOrientation:
                                         dict(lattice='hP',a=1.0             ),
                                         dict(lattice='cI',a=1.0,            ),
                                       ])
-    def test_from_direction(self,kwargs):
+    def test_from_directions(self,kwargs):
         for a,b in np.random.random((10,2,3)):
             c = np.cross(b,a)
             if np.all(np.isclose(c,0)): continue
@@ -148,6 +152,21 @@ class TestOrientation:
             assert np.isclose(np.dot(x/np.linalg.norm(x),np.array([1,0,0])),1) \
                and np.isclose(np.dot(z/np.linalg.norm(z),np.array([0,0,1])),1)
 
+    @pytest.mark.parametrize('function',[Orientation.from_random,
+                                         Orientation.from_quaternion,
+                                         Orientation.from_Euler_angles,
+                                         Orientation.from_axis_angle,
+                                         Orientation.from_basis,
+                                         Orientation.from_matrix,
+                                         Orientation.from_Rodrigues_vector,
+                                         Orientation.from_homochoric,
+                                         Orientation.from_cubochoric,
+                                         Orientation.from_spherical_component,
+                                         Orientation.from_fiber_component,
+                                         Orientation.from_directions])
+    def test_invalid_from(self,function):
+        with pytest.raises(TypeError):
+            function(c=.1,degrees=True,invalid=66)
 
     def test_negative_angle(self):
         with pytest.raises(ValueError):
@@ -218,6 +237,16 @@ class TestOrientation:
         for r, theO in zip(o.reduced.flatten(),o.flatten()):
             assert r == theO.reduced
 
+    @pytest.mark.parametrize('lattice',Orientation.crystal_families)
+    def test_reduced_corner_cases(self,lattice):
+        # test whether there is always a sym-eq rotation that falls into the FZ
+        N = np.random.randint(10,40)
+        size = np.ones(3)*np.pi**(2./3.)
+        grid = grid_filters.coordinates0_node([N+1,N+1,N+1],size,-size*.5)
+        evenly_distributed = Orientation.from_cubochoric(x=grid[:-2,:-2,:-2],lattice=lattice)
+        assert evenly_distributed.shape == evenly_distributed.reduced.shape
+
+
     @pytest.mark.parametrize('lattice',Orientation.crystal_families)
     @pytest.mark.parametrize('shape',[(1),(2,3),(4,3,2)])
     @pytest.mark.parametrize('vector',np.array([[1,0,0],[1,2,3],[-1,1,-1]]))
@@ -403,7 +432,7 @@ class TestOrientation:
     def test_relationship_vectorize(self,set_of_quaternions,lattice,model):
         r = Orientation(rotation=set_of_quaternions[:200].reshape((50,4,4)),lattice=lattice).related(model)
         for i in range(200):
-            assert r.reshape((-1,200))[:,i] == Orientation(set_of_quaternions[i],lattice).related(model)
+            assert (r.reshape((-1,200))[:,i] == Orientation(set_of_quaternions[i],lattice).related(model)).all()
 
     @pytest.mark.parametrize('model',['Bain','KS','GT','GT_prime','NW','Pitsch'])
     @pytest.mark.parametrize('lattice',['cF','cI'])

python/tests/test_Result.py

@@ -21,7 +21,7 @@ def default(tmp_path,ref_path):
     fname = '12grains6x7x8_tensionY.hdf5'
     shutil.copy(ref_path/fname,tmp_path)
     f = Result(tmp_path/fname)
-    f.pick('times',20.0)
+    f.view('times',20.0)
     return f
 
 @pytest.fixture
@@ -43,56 +43,56 @@ class TestResult:
         print(default)
 
 
-    def test_pick_all(self,default):
+    def test_view_all(self,default):
-        default.pick('increments',True)
+        default.view('increments',True)
         a = default.get_dataset_location('F')
-        default.pick('increments','*')
+        default.view('increments','*')
         b = default.get_dataset_location('F')
-        default.pick('increments',default.incs_in_range(0,np.iinfo(int).max))
+        default.view('increments',default.incs_in_range(0,np.iinfo(int).max))
         c = default.get_dataset_location('F')
 
-        default.pick('times',True)
+        default.view('times',True)
         d = default.get_dataset_location('F')
-        default.pick('times','*')
+        default.view('times','*')
         e = default.get_dataset_location('F')
-        default.pick('times',default.times_in_range(0.0,np.inf))
+        default.view('times',default.times_in_range(0.0,np.inf))
         f = default.get_dataset_location('F')
         assert a == b == c == d == e ==f
 
     @pytest.mark.parametrize('what',['increments','times','phases'])                                # ToDo: discuss homogenizations
-    def test_pick_none(self,default,what):
+    def test_view_none(self,default,what):
-        default.pick(what,False)
+        default.view(what,False)
         a = default.get_dataset_location('F')
-        default.pick(what,[])
+        default.view(what,[])
         b = default.get_dataset_location('F')
 
         assert a == b == []
 
     @pytest.mark.parametrize('what',['increments','times','phases'])                                # ToDo: discuss homogenizations
-    def test_pick_more(self,default,what):
+    def test_view_more(self,default,what):
-        default.pick(what,False)
+        default.view(what,False)
-        default.pick_more(what,'*')
+        default.view_more(what,'*')
         a = default.get_dataset_location('F')
 
-        default.pick(what,True)
+        default.view(what,True)
         b = default.get_dataset_location('F')
 
         assert a == b
 
     @pytest.mark.parametrize('what',['increments','times','phases'])                                # ToDo: discuss homogenizations
-    def test_pick_less(self,default,what):
+    def test_view_less(self,default,what):
-        default.pick(what,True)
+        default.view(what,True)
-        default.pick_less(what,'*')
+        default.view_less(what,'*')
         a = default.get_dataset_location('F')
 
-        default.pick(what,False)
+        default.view(what,False)
         b = default.get_dataset_location('F')
 
         assert a == b == []
 
-    def test_pick_invalid(self,default):
+    def test_view_invalid(self,default):
         with pytest.raises(AttributeError):
-            default.pick('invalid',True)
+            default.view('invalid',True)
 
     def test_add_absolute(self,default):
         default.add_absolute('F_e')
@@ -307,7 +307,7 @@ class TestResult:
 
     @pytest.mark.parametrize('overwrite',['off','on'])
     def test_add_overwrite(self,default,overwrite):
-        default.pick('times',default.times_in_range(0,np.inf)[-1])
+        default.view('times',default.times_in_range(0,np.inf)[-1])
 
         default.add_stress_Cauchy()
         loc = default.get_dataset_location('sigma')

python/tests/test_Rotation.py

@@ -526,7 +526,7 @@ class TestRotation:
             o = backward(forward(m))
             u = np.array([np.pi*2,np.pi,np.pi*2])
             ok = np.allclose(m,o,atol=atol)
-            ok = ok or np.allclose(np.where(np.isclose(m,u),m-u,m),np.where(np.isclose(o,u),o-u,o),atol=atol)
+            ok |= np.allclose(np.where(np.isclose(m,u),m-u,m),np.where(np.isclose(o,u),o-u,o),atol=atol)
             if np.isclose(m[1],0.0,atol=atol) or np.isclose(m[1],np.pi,atol=atol):
                 sum_phi = np.unwrap([m[0]+m[2],o[0]+o[2]])
                 ok |= np.isclose(sum_phi[0],sum_phi[1],atol=atol)
@@ -550,19 +550,22 @@ class TestRotation:
             assert ok and np.isclose(np.linalg.norm(o[:3]),1.0) and o[3]<=np.pi+1.e-9, f'{m},{o},{rot.as_quaternion()}'
 
     @pytest.mark.parametrize('forward,backward',[(Rotation._ro2qu,Rotation._qu2ro),
-                                                 #(Rotation._ro2om,Rotation._om2ro),
+                                                 (Rotation._ro2om,Rotation._om2ro),
-                                                 #(Rotation._ro2eu,Rotation._eu2ro),
+                                                 (Rotation._ro2eu,Rotation._eu2ro),
                                                  (Rotation._ro2ax,Rotation._ax2ro),
                                                  (Rotation._ro2ho,Rotation._ho2ro),
                                                  (Rotation._ro2cu,Rotation._cu2ro)])
     def test_Rodrigues_internal(self,set_of_rotations,forward,backward):
         """Ensure invariance of conversion from Rodrigues-Frank vector and back."""
-        cutoff = np.tan(np.pi*.5*(1.-1e-4))
+        cutoff = np.tan(np.pi*.5*(1.-1e-5))
         for rot in set_of_rotations:
             m = rot.as_Rodrigues_vector()
             o = backward(forward(m))
             ok = np.allclose(np.clip(m,None,cutoff),np.clip(o,None,cutoff),atol=atol)
-            ok = ok or np.isclose(m[3],0.0,atol=atol)
+            ok |= np.isclose(m[3],0.0,atol=atol)
+            if m[3] > cutoff:
+                ok |= np.allclose(m[:3],-1*o[:3])
+
             assert ok and np.isclose(np.linalg.norm(o[:3]),1.0), f'{m},{o},{rot.as_quaternion()}'
 
     @pytest.mark.parametrize('forward,backward',[(Rotation._ho2qu,Rotation._qu2ho),
@@ -592,7 +595,7 @@ class TestRotation:
             o = backward(forward(m))
             ok = np.allclose(m,o,atol=atol)
             if np.count_nonzero(np.isclose(np.abs(o),np.pi**(2./3.)*.5)):
-                ok = ok or np.allclose(m*-1.,o,atol=atol)
+                ok |= np.allclose(m*-1.,o,atol=atol)
             assert ok and np.max(np.abs(o)) < np.pi**(2./3.) * 0.5 + 1.e-9, f'{m},{o},{rot.as_quaternion()}'
 
     @pytest.mark.parametrize('vectorized, single',[(Rotation._qu2om,qu2om),
@@ -686,6 +689,10 @@ class TestRotation:
         with pytest.raises(TypeError):
             Rotation(np.ones(3))
 
+    def test_to_numpy(self):
+        r = Rotation.from_random(np.random.randint(0,10,4))
+        assert np.all(r.as_quaternion() == np.array(r))
+
     @pytest.mark.parametrize('degrees',[True,False])
     def test_Eulers(self,set_of_rotations,degrees):
         for rot in set_of_rotations:
@@ -719,7 +726,7 @@ class TestRotation:
             o = Rotation.from_axis_angle(rot.as_axis_angle()).as_axis_angle()
             ok = np.allclose(m,o,atol=atol)
             if np.isclose(m[3],np.pi,atol=atol):
-                ok = ok or np.allclose(m*np.array([-1.,-1.,-1.,1.]),o,atol=atol)
+                ok |= np.allclose(m*np.array([-1.,-1.,-1.,1.]),o,atol=atol)
             assert ok and np.isclose(np.linalg.norm(o[:3]),1.0) \
                       and o[3]<=np.pi+1.e-9, f'{m},{o},{rot.as_quaternion()}'
 
@@ -740,7 +747,7 @@ class TestRotation:
             m = rot.as_Rodrigues_vector()
             o = Rotation.from_homochoric(rot.as_homochoric()*P*-1,P).as_Rodrigues_vector()
             ok = np.allclose(np.clip(m,None,cutoff),np.clip(o,None,cutoff),atol=atol)
-            ok = ok or np.isclose(m[3],0.0,atol=atol)
+            ok |= np.isclose(m[3],0.0,atol=atol)
             assert ok and np.isclose(np.linalg.norm(o[:3]),1.0), f'{m},{o},{rot.as_quaternion()}'
 
     @pytest.mark.parametrize('P',[1,-1])
@@ -780,14 +787,32 @@ class TestRotation:
         else:
             assert r.shape == shape
 
-    def test_equal(self):
+    @pytest.mark.parametrize('shape',[None,5,(4,6)])
-        assert Rotation.from_random(rng_seed=1) == Rotation.from_random(rng_seed=1)
+    def test_equal(self,shape):
+        R = Rotation.from_random(shape,rng_seed=1)
+        assert R == R if shape is None else (R == R).all()
+
+    @pytest.mark.parametrize('shape',[None,5,(4,6)])
+    def test_unequal(self,shape):
+        R = Rotation.from_random(shape,rng_seed=1)
+        assert not (R != R if shape is None else (R != R).any())
+
+
+    def test_equal_ambiguous(self):
+        qu = np.random.rand(10,4)
+        qu[:,0] = 0.
+        qu/=np.linalg.norm(qu,axis=1,keepdims=True)
+        assert (Rotation(qu) == Rotation(-qu)).all()
 
     def test_inversion(self):
         r = Rotation.from_random()
         assert r == ~~r
 
-    @pytest.mark.parametrize('shape',[None,1,(1,),(4,2),(1,1,1)])
+    @pytest.mark.parametrize('shape',[1,(1,),(4,2),(1,1,1),tuple(np.random.randint(0,10,4))])
+    def test_size(self,shape):
+        assert Rotation.from_random(shape).size == np.prod(shape)
+
+    @pytest.mark.parametrize('shape',[None,1,(1,),(4,2),(1,1,1),tuple(np.random.randint(0,10,4))])
     def test_shape(self,shape):
         r = Rotation.from_random(shape=shape)
         assert r.shape == (shape if isinstance(shape,tuple) else (shape,) if shape else ())
@@ -798,7 +823,7 @@ class TestRotation:
         p = Rotation.from_random(shape=shape)
         s = r.append(p)
         print(f'append 2x {shape} --> {s.shape}')
-        assert s[0,...] == r[0,...] and s[-1,...] == p[-1,...]
+        assert np.logical_and(s[0,...] == r[0,...], s[-1,...] == p[-1,...]).all()
 
     @pytest.mark.parametrize('shape',[None,1,(1,),(4,2),(3,3,2)])
     def test_append_list(self,shape):
@@ -806,7 +831,7 @@ class TestRotation:
         p = Rotation.from_random(shape=shape)
         s = r.append([r,p])
         print(f'append 3x {shape} --> {s.shape}')
-        assert s[0,...] == r[0,...] and s[-1,...] == p[-1,...]
+        assert np.logical_and(s[0,...] == r[0,...], s[-1,...] == p[-1,...]).all()
 
     @pytest.mark.parametrize('quat,standardized',[
                                                   ([-1,0,0,0],[1,0,0,0]),
@@ -828,7 +853,7 @@ class TestRotation:
     @pytest.mark.parametrize('order',['C','F'])
     def test_flatten_reshape(self,shape,order):
         r = Rotation.from_random(shape=shape)
-        assert r == r.flatten(order).reshape(shape,order)
+        assert (r == r.flatten(order).reshape(shape,order)).all()
 
     @pytest.mark.parametrize('function',[Rotation.from_quaternion,
                                          Rotation.from_Euler_angles,
@@ -939,7 +964,7 @@ class TestRotation:
 
     def test_rotate_inverse(self):
         R = Rotation.from_random()
-        assert np.allclose(np.eye(3),(~R@R).as_matrix())
+        assert np.allclose(np.eye(3),(~R*R).as_matrix())
 
     @pytest.mark.parametrize('data',[np.random.rand(3),
                                      np.random.rand(3,3),
@@ -973,6 +998,42 @@ class TestRotation:
         R_2 = Rotation.from_Euler_angles([360,0,0],degrees=True)
         assert np.allclose(R_1.misorientation(R_2).as_matrix(),np.eye(3))
 
+    def test_composition(self):
+        a,b = (Rotation.from_random(),Rotation.from_random())
+        c = a * b
+        a *= b
+        assert c == a
+
+    def test_composition_invalid(self):
+        with pytest.raises(TypeError):
+            Rotation()*np.ones(3)
+
+    def test_composition_inverse(self):
+        a,b = (Rotation.from_random(),Rotation.from_random())
+        c = a / b
+        a /= b
+        assert c == a
+
+    def test_composition_inverse_invalid(self):
+        with pytest.raises(TypeError):
+            Rotation()/np.ones(3)
+
+    def test_power(self):
+        a = Rotation.from_random()
+        r = (np.random.rand()-.5)*4
+        b = a**r
+        a **= r
+        assert a == b
+
+    def test_invariant(self):
+        R = Rotation.from_random()
+        assert R/R == R*R**(-1) == Rotation()
+
+    @pytest.mark.parametrize('item',[np.ones(3),np.ones((3,3)), np.ones((3,3,3,3))])
+    def test_apply(self,item):
+        r = Rotation.from_random()
+        assert (r.apply(item) == r@item).all()
+
     @pytest.mark.parametrize('angle',[10,20,30,40,50,60,70,80,90,100,120])
     def test_average(self,angle):
         R = Rotation.from_axis_angle([[0,0,1,10],[0,0,1,angle]],degrees=True)

python/tests/test_util.py

@@ -49,17 +49,18 @@ class TestUtil:
         dist_sampled = np.histogram(centers[selected],bins)[0]/N_samples*np.sum(dist)
         assert np.sqrt(((dist - dist_sampled) ** 2).mean()) < .025 and selected.shape[0]==N_samples
 
-    @pytest.mark.parametrize('point,normalize,answer',
+    @pytest.mark.parametrize('point,direction,normalize,keepdims,answer',
                              [
-                              ([1,0,0],False,[1,0,0]),
+                              ([1,0,0],'z',False,True, [1,0,0]),
-                              ([1,0,0],True, [1,0,0]),
+                              ([1,0,0],'z',True, False,[1,0]),
-                              ([0,1,1],False,[0,0.5,0]),
+                              ([0,1,1],'z',False,True, [0,0.5,0]),
-                              ([0,1,1],True, [0,0.41421356,0]),
+                              ([0,1,1],'y',True, False,[0.41421356,0]),
-                              ([1,1,1],False,[0.5,0.5,0]),
+                              ([1,1,0],'x',False,False,[0.5,0]),
-                              ([1,1,1],True, [0.3660254, 0.3660254, 0]),
+                              ([1,1,1],'y',True, True, [0.3660254, 0,0.3660254]),
                              ])
-    def test_project_stereographic(self,point,normalize,answer):
+    def test_project_stereographic(self,point,direction,normalize,keepdims,answer):
-        assert np.allclose(util.project_stereographic(np.array(point),normalize=normalize),answer)
+        assert np.allclose(util.project_stereographic(np.array(point),direction=direction,
+                                                      normalize=normalize,keepdims=keepdims),answer)
 
     @pytest.mark.parametrize('fro,to,mode,answer',
                              [

src/CPFEM.f90

@@ -19,7 +19,7 @@ module CPFEM
   use HDF5_utilities
   use results
   use lattice
-  use constitutive
+  use phase
 
   implicit none
   private
@@ -72,7 +72,6 @@ contains
 !--------------------------------------------------------------------------------------------------
 subroutine CPFEM_initAll
 
-  call parallelization_init
   call DAMASK_interface_init
   call prec_init
   call IO_init
@@ -86,7 +85,7 @@ subroutine CPFEM_initAll
   call discretization_marc_init
   call lattice_init
   call material_init(.false.)
-  call constitutive_init
+  call phase_init
   call homogenization_init
   call crystallite_init
   call CPFEM_init
@@ -179,11 +178,11 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
 
   if (iand(mode, CPFEM_AGERESULTS) /= 0_pInt) call CPFEM_forward
 
-    chosenThermal1: select case (thermal_type(material_homogenizationAt(elCP)))
+    !chosenThermal1: select case (thermal_type(material_homogenizationAt(elCP)))
-      case (THERMAL_conduction_ID) chosenThermal1
+    !  case (THERMAL_conduction_ID) chosenThermal1
-        temperature(material_homogenizationAt(elCP))%p(material_homogenizationMemberAt(ip,elCP)) = &
+    !    temperature(material_homogenizationAt(elCP))%p(material_homogenizationMemberAt(ip,elCP)) = &
-          temperature_inp
+    !      temperature_inp
-      end select chosenThermal1
+    !end select chosenThermal1
     homogenization_F0(1:3,1:3,ma) = ffn
     homogenization_F(1:3,1:3,ma) = ffn1
 
@@ -258,7 +257,7 @@ end subroutine CPFEM_general
 subroutine CPFEM_forward
 
   call homogenization_forward
-  call constitutive_forward
+  call phase_forward
 
 end subroutine CPFEM_forward
 
@@ -273,7 +272,7 @@ subroutine CPFEM_results(inc,time)
 
   call results_openJobFile
   call results_addIncrement(inc,time)
-  call constitutive_results
+  call phase_results
   call homogenization_results
   call discretization_results
   call results_finalizeIncrement

src/CPFEM2.f90

@@ -19,7 +19,7 @@ module CPFEM2
   use discretization
   use HDF5_utilities
   use homogenization
-  use constitutive
+  use phase
 #if    defined(Mesh)
   use FEM_quadrature
   use discretization_mesh
@@ -60,7 +60,7 @@ subroutine CPFEM_initAll
   call discretization_grid_init(restart=interface_restartInc>0)
 #endif
   call material_init(restart=interface_restartInc>0)
-  call constitutive_init
+  call phase_init
   call homogenization_init
   call crystallite_init
   call CPFEM_init
@@ -74,9 +74,22 @@ end subroutine CPFEM_initAll
 !--------------------------------------------------------------------------------------------------
 subroutine CPFEM_init
 
+  integer(HID_T) :: fileHandle
+
+
   print'(/,a)', ' <<<+-  CPFEM init  -+>>>'; flush(IO_STDOUT)
 
-  if (interface_restartInc > 0) call crystallite_restartRead
+
+  if (interface_restartInc > 0) then
+    print'(/,a,i0,a)', ' reading restart information of increment from file'; flush(IO_STDOUT)
+
+    fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
+
+    call homogenization_restartRead(fileHandle)
+    call phase_restartRead(fileHandle)
+
+    call HDF5_closeFile(fileHandle)
+  endif
 
 end subroutine CPFEM_init
 
@@ -86,7 +99,17 @@ end subroutine CPFEM_init
 !--------------------------------------------------------------------------------------------------
 subroutine CPFEM_restartWrite
 
-  call crystallite_restartWrite
+  integer(HID_T) :: fileHandle
+
+
+  print*, ' writing field and constitutive data required for restart to file';flush(IO_STDOUT)
+
+  fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','a')
+
+  call homogenization_restartWrite(fileHandle)
+  call phase_restartWrite(fileHandle)
+
+  call HDF5_closeFile(fileHandle)
 
 end subroutine CPFEM_restartWrite
 
@@ -97,7 +120,7 @@ end subroutine CPFEM_restartWrite
 subroutine CPFEM_forward
 
   call homogenization_forward
-  call constitutive_forward
+  call phase_forward
 
 end subroutine CPFEM_forward
 
@@ -112,7 +135,7 @@ subroutine CPFEM_results(inc,time)
 
   call results_openJobFile
   call results_addIncrement(inc,time)
-  call constitutive_results
+  call phase_results
   call homogenization_results
   call discretization_results
   call results_finalizeIncrement

src/C_routines.c

@@ -43,7 +43,7 @@ void gethostname_c(char hostname[], int *stat){
 
 
 void getusername_c(char username[], int *stat){
-  struct passwd *pw = getpwuid(geteuid());
+  struct passwd *pw = getpwuid(getuid());
   if(pw && strlen(pw->pw_name) <= STRLEN){
     strncpy(username,pw->pw_name,STRLEN+1);
     *stat = 0;

src/DAMASK_interface.f90

@@ -199,7 +199,7 @@ subroutine DAMASK_interface_init
   if (interface_restartInc > 0) &
     print'(a,i6.6)', ' Restart from increment: ', interface_restartInc
 
-  !call signalterm_c(c_funloc(catchSIGTERM))
+  call signalterm_c(c_funloc(catchSIGTERM))
   call signalusr1_c(c_funloc(catchSIGUSR1))
   call signalusr2_c(c_funloc(catchSIGUSR2))
   call interface_setSIGTERM(.false.)
@@ -386,24 +386,14 @@ end function makeRelativePath
 subroutine catchSIGTERM(signal) bind(C)
 
   integer(C_INT), value :: signal
+
+
+  print'(a,i0)', ' received signal ',signal
   call interface_setSIGTERM(.true.)
 
-  print'(a,i0,a)', ' received signal ',signal, ', set SIGTERM=TRUE'
-
 end subroutine catchSIGTERM
 
 
-!--------------------------------------------------------------------------------------------------
-!> @brief Set global variable interface_SIGTERM.
-!--------------------------------------------------------------------------------------------------
-subroutine interface_setSIGTERM(state)
-
-  logical, intent(in) :: state
-  interface_SIGTERM = state
-
-end subroutine interface_setSIGTERM
-
-
 !--------------------------------------------------------------------------------------------------
 !> @brief Set global variable interface_SIGUSR1 to .true.
 !> @details This function can be registered to catch signals send to the executable.
@@ -411,24 +401,14 @@ end subroutine interface_setSIGTERM
 subroutine catchSIGUSR1(signal) bind(C)
 
   integer(C_INT), value :: signal
+
+
+  print'(a,i0)', ' received signal ',signal
   call interface_setSIGUSR1(.true.)
 
-  print'(a,i0,a)', ' received signal ',signal, ', set SIGUSR1=TRUE'
-
 end subroutine catchSIGUSR1
 
 
-!--------------------------------------------------------------------------------------------------
-!> @brief Set global variable interface_SIGUSR.
-!--------------------------------------------------------------------------------------------------
-subroutine interface_setSIGUSR1(state)
-
-  logical, intent(in) :: state
-  interface_SIGUSR1 = state
-
-end subroutine interface_setSIGUSR1
-
-
 !--------------------------------------------------------------------------------------------------
 !> @brief Set global variable interface_SIGUSR2 to .true.
 !> @details This function can be registered to catch signals send to the executable.
@@ -436,20 +416,52 @@ end subroutine interface_setSIGUSR1
 subroutine catchSIGUSR2(signal) bind(C)
 
   integer(C_INT), value :: signal
+
+
+  print'(a,i0,a)', ' received signal ',signal
   call interface_setSIGUSR2(.true.)
 
-  print'(a,i0,a)', ' received signal ',signal, ', set SIGUSR2=TRUE'
-
 end subroutine catchSIGUSR2
 
 
+!--------------------------------------------------------------------------------------------------
+!> @brief Set global variable interface_SIGTERM.
+!--------------------------------------------------------------------------------------------------
+subroutine interface_setSIGTERM(state)
+
+  logical, intent(in) :: state
+
+
+  interface_SIGTERM = state
+  print*, 'set SIGTERM to',state
+
+end subroutine interface_setSIGTERM
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Set global variable interface_SIGUSR.
+!--------------------------------------------------------------------------------------------------
+subroutine interface_setSIGUSR1(state)
+
+  logical, intent(in) :: state
+
+
+  interface_SIGUSR1 = state
+  print*, 'set SIGUSR1 to',state
+
+end subroutine interface_setSIGUSR1
+
+
 !--------------------------------------------------------------------------------------------------
 !> @brief Set global variable interface_SIGUSR2.
 !--------------------------------------------------------------------------------------------------
 subroutine interface_setSIGUSR2(state)
 
   logical, intent(in) :: state
+
+
   interface_SIGUSR2 = state
+  print*, 'set SIGUSR2 to',state
 
 end subroutine interface_setSIGUSR2
 

src/DAMASK_marc.f90

@@ -7,20 +7,6 @@
 !> @author Christoph Kords, Max-Planck-Institut für Eisenforschung GmbH
 !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
 !> @brief Interfaces DAMASK with MSC.Marc
-!> @details Usage:
-!> @details   - choose material as hypela2
-!> @details   - set statevariable 2 to index of homogenization
-!> @details   - set statevariable 3 to index of microstructure
-!> @details   - use nonsymmetric option for solver (e.g. direct profile or multifrontal sparse, the latter seems to be faster!)
-!> @details   - in case of ddm (domain decomposition) a SYMMETRIC solver has to be used, i.e uncheck "non-symmetric"
-!> @details  Marc subroutines used:
-!> @details   - hypela2
-!> @details   - uedinc
-!> @details   - flux
-!> @details   - quit
-!> @details  Marc common blocks included:
-!> @details   - concom: lovl, inc
-!> @details   - creeps: timinc
 !--------------------------------------------------------------------------------------------------
 #define QUOTE(x) #x
 #define PASTE(x,y) x ## y
@@ -65,14 +51,8 @@ subroutine DAMASK_interface_init
 
   print'(/,a)', ' Version: '//DAMASKVERSION
 
-  ! https://github.com/jeffhammond/HPCInfo/blob/master/docs/Preprocessor-Macros.md
-#if __INTEL_COMPILER >= 1800
   print'(/,a)', ' Compiled with: '//compiler_version()
   print'(a)',   ' Compiler options: '//compiler_options()
-#else
-   print'(/,a,i4.4,a,i8.8)', ' Compiled with Intel fortran version :', __INTEL_COMPILER,&
-                                                        ', build date :', __INTEL_COMPILER_BUILD_DATE
-#endif
 
   print'(/,a)', ' Compiled on: '//__DATE__//' at '//__TIME__
 
@@ -239,7 +219,7 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
   real(pReal), dimension(6) ::   stress
   real(pReal), dimension(6,6) :: ddsdde
   integer :: computationMode, i, cp_en, node, CPnodeID
-  integer(4) :: defaultNumThreadsInt                                                                !< default value set by Marc
+  integer(pI32) :: defaultNumThreadsInt                                                             !< default value set by Marc
 
   integer(pInt), save :: &
     theInc       = -1_pInt, &                                                                       !< needs description
@@ -256,7 +236,7 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
     debug_Marc                                                                                      ! pointer to Marc debug options
 
   if(debug_basic) then
-    print'(a,/,i8,i8,i2)', ' MSC.MARC information on shape of element(2), IP:', m, nn
+    print'(a,/,i8,i8,i2)', ' MSC.Marc information on shape of element(2), IP:', m, nn
     print'(a,2(i1))',      ' Jacobian:                      ', ngens,ngens
     print'(a,i1)',         ' Direct stress:                 ', ndi
     print'(a,i1)',         ' Shear stress:                  ', nshear
@@ -271,7 +251,7 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
   endif
 
   defaultNumThreadsInt = omp_get_num_threads()                                                      ! remember number of threads set by Marc
-  call omp_set_num_threads(1)                                                                       ! no openMP
+  call omp_set_num_threads(1_pI32)                                                                  ! no openMP
 
   if (.not. CPFEM_init_done) then
     CPFEM_init_done = .true.
@@ -351,7 +331,7 @@ end subroutine hypela2
 !--------------------------------------------------------------------------------------------------
 subroutine flux(f,ts,n,time)
   use prec
-  use thermal_conduction
+  use homogenization
   use discretization_marc
 
   implicit none
@@ -364,7 +344,8 @@ subroutine flux(f,ts,n,time)
   real(pReal), dimension(2),           intent(out) :: &
     f
 
-  call thermal_conduction_getSourceAndItsTangent(f(1), f(2), ts(3), n(3),mesh_FEM2DAMASK_elem(n(1)))
+  f(2) = 0.0_pReal
+  call thermal_conduction_getSource(f(1), n(3),mesh_FEM2DAMASK_elem(n(1)))
 
  end subroutine flux
 
@@ -378,14 +359,28 @@ subroutine flux(f,ts,n,time)
 subroutine uedinc(inc,incsub)
   use prec
   use CPFEM
+  use discretization_marc
 
   implicit none
   integer, intent(in) :: inc, incsub
+  integer :: n, nqncomp, nqdatatype
   integer, save :: inc_written
+  real(pReal), allocatable, dimension(:,:) :: d_n
 #include QUOTE(PASTE(./marc/include/creeps,Marc4DAMASK))                                            ! creeps is needed for timinc (time increment)
 
+
   if (inc > inc_written) then
+    allocate(d_n(3,count(mesh_FEM2DAMASK_node /= -1)))
+    do n = lbound(mesh_FEM2DAMASK_node,1), ubound(mesh_FEM2DAMASK_node,1)
+      if (mesh_FEM2DAMASK_node(n) /= -1) then
+        call nodvar(1,n,d_n(1:3,mesh_FEM2DAMASK_node(n)),nqncomp,nqdatatype)
+        if(nqncomp == 2) d_n(3,mesh_FEM2DAMASK_node(n)) = 0.0_pReal
+      endif
+    enddo
+
+    call discretization_marc_UpdateNodeAndIpCoords(d_n)
     call CPFEM_results(inc,cptim)
+
     inc_written = inc
   endif
 

src/HDF5_utilities.f90

@@ -71,6 +71,12 @@ module HDF5_utilities
     module procedure HDF5_addAttribute_real_array
   end interface HDF5_addAttribute
 
+#ifdef PETSc
+  logical, parameter, private :: parallel_default = .true.
+#else
+  logical, parameter, private :: parallel_default = .false.
+#endif
+
 contains
 
 
@@ -105,16 +111,16 @@ end subroutine HDF5_utilities_init
 !--------------------------------------------------------------------------------------------------
 !> @brief open and initializes HDF5 output file
 !--------------------------------------------------------------------------------------------------
-integer(HID_T) function HDF5_openFile(fileName,mode,parallel)
+integer(HID_T) function HDF5_openFile(fileName,mode)
 
   character(len=*), intent(in)           :: fileName
   character,        intent(in), optional :: mode
-  logical,          intent(in), optional :: parallel
 
   character                              :: m
   integer(HID_T)                         :: plist_id
   integer                 :: hdferr
 
+
   if (present(mode)) then
     m = mode
   else
@@ -125,10 +131,8 @@ integer(HID_T) function HDF5_openFile(fileName,mode,parallel)
   if(hdferr < 0) error stop 'HDF5 error'
 
 #ifdef PETSc
-  if (present(parallel)) then; if (parallel) then
   call h5pset_fapl_mpio_f(plist_id, PETSC_COMM_WORLD, MPI_INFO_NULL, hdferr)
   if(hdferr < 0) error stop 'HDF5 error'
-  endif; endif
 #endif
 
   if    (m == 'w') then
@@ -547,7 +551,7 @@ subroutine HDF5_read_real1(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,parallel)
   else
     call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
   endif
 
   call h5dread_f(dset_id, H5T_NATIVE_DOUBLE,dataset,totalShape, hdferr,&
@@ -587,7 +591,7 @@ subroutine HDF5_read_real2(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,parallel)
   else
     call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
   endif
 
   call h5dread_f(dset_id, H5T_NATIVE_DOUBLE,dataset,totalShape, hdferr,&
@@ -627,7 +631,7 @@ subroutine HDF5_read_real3(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,parallel)
   else
     call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
   endif
 
   call h5dread_f(dset_id, H5T_NATIVE_DOUBLE,dataset,totalShape, hdferr,&
@@ -667,7 +671,7 @@ subroutine HDF5_read_real4(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,parallel)
   else
     call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
   endif
 
   call h5dread_f(dset_id, H5T_NATIVE_DOUBLE,dataset,totalShape, hdferr,&
@@ -707,7 +711,7 @@ subroutine HDF5_read_real5(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,parallel)
   else
     call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
   endif
 
   call h5dread_f(dset_id, H5T_NATIVE_DOUBLE,dataset,totalShape, hdferr,&
@@ -747,7 +751,7 @@ subroutine HDF5_read_real6(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,parallel)
   else
     call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
   endif
 
   call h5dread_f(dset_id, H5T_NATIVE_DOUBLE,dataset,totalShape, hdferr,&
@@ -787,7 +791,7 @@ subroutine HDF5_read_real7(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,parallel)
   else
     call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
   endif
 
   call h5dread_f(dset_id, H5T_NATIVE_DOUBLE,dataset,totalShape, hdferr,&
@@ -829,7 +833,7 @@ subroutine HDF5_read_int1(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,parallel)
   else
     call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
   endif
 
   call h5dread_f(dset_id, H5T_NATIVE_INTEGER,dataset,totalShape, hdferr,&
@@ -869,7 +873,7 @@ subroutine HDF5_read_int2(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,parallel)
   else
     call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
   endif
 
   call h5dread_f(dset_id, H5T_NATIVE_INTEGER,dataset,totalShape, hdferr,&
@@ -909,7 +913,7 @@ subroutine HDF5_read_int3(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,parallel)
   else
    call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                        myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                        myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
   endif
 
   call h5dread_f(dset_id, H5T_NATIVE_INTEGER,dataset,totalShape, hdferr,&
@@ -949,7 +953,7 @@ subroutine HDF5_read_int4(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,parallel)
   else
     call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
   endif
 
   call h5dread_f(dset_id, H5T_NATIVE_INTEGER,dataset,totalShape, hdferr,&
@@ -989,7 +993,7 @@ subroutine HDF5_read_int5(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,parallel)
   else
     call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
   endif
 
   call h5dread_f(dset_id, H5T_NATIVE_INTEGER,dataset,totalShape, hdferr,&
@@ -1029,7 +1033,7 @@ subroutine HDF5_read_int6(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,parallel)
   else
     call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
   endif
 
   call h5dread_f(dset_id, H5T_NATIVE_INTEGER,dataset,totalShape, hdferr,&
@@ -1069,7 +1073,7 @@ subroutine HDF5_read_int7(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,parallel)
   else
     call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
   endif
 
   call h5dread_f(dset_id, H5T_NATIVE_INTEGER,dataset,totalShape, hdferr,&
@@ -1086,7 +1090,7 @@ end subroutine HDF5_read_int7
 !--------------------------------------------------------------------------------------------------
 subroutine HDF5_write_real1(loc_id,dataset,datasetName,parallel)
 
-  real(pReal),      intent(inout), dimension(:) :: dataset                                          !< data written to file
+  real(pReal),      intent(in), dimension(:) :: dataset                                             !< data written to file
   integer(HID_T),   intent(in)  :: loc_id                                                           !< file or group handle
   character(len=*), intent(in)  :: datasetName                                                      !< name of the dataset in the file
   logical, intent(in), optional :: parallel                                                         !< dataset is distributed over multiple processes
@@ -1109,7 +1113,7 @@ subroutine HDF5_write_real1(loc_id,dataset,datasetName,parallel)
                           myStart, totalShape,loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel)
   else
     call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape,loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,.false.)
+                          myStart, totalShape,loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel_default)
   endif
 
   if (product(totalShape) /= 0) then
@@ -1127,7 +1131,7 @@ end subroutine HDF5_write_real1
 !--------------------------------------------------------------------------------------------------
 subroutine HDF5_write_real2(loc_id,dataset,datasetName,parallel)
 
-  real(pReal),      intent(inout), dimension(:,:) :: dataset                                        !< data written to file
+  real(pReal),      intent(in), dimension(:,:) :: dataset                                           !< data written to file
   integer(HID_T),   intent(in)  :: loc_id                                                           !< file or group handle
   character(len=*), intent(in)  :: datasetName                                                      !< name of the dataset in the file
   logical, intent(in), optional :: parallel                                                         !< dataset is distributed over multiple processes
@@ -1150,7 +1154,7 @@ subroutine HDF5_write_real2(loc_id,dataset,datasetName,parallel)
                           myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel)
   else
     call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel_default)
   endif
 
   if (product(totalShape) /= 0) then
@@ -1168,7 +1172,7 @@ end subroutine HDF5_write_real2
 !--------------------------------------------------------------------------------------------------
 subroutine HDF5_write_real3(loc_id,dataset,datasetName,parallel)
 
-  real(pReal),      intent(inout), dimension(:,:,:) :: dataset                                      !< data written to file
+  real(pReal),      intent(in), dimension(:,:,:) :: dataset                                         !< data written to file
   integer(HID_T),   intent(in)  :: loc_id                                                           !< file or group handle
   character(len=*), intent(in)  :: datasetName                                                      !< name of the dataset in the file
   logical, intent(in), optional :: parallel                                                         !< dataset is distributed over multiple processes
@@ -1191,7 +1195,7 @@ subroutine HDF5_write_real3(loc_id,dataset,datasetName,parallel)
                           myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel)
   else
     call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel_default)
   endif
 
   if (product(totalShape) /= 0) then
@@ -1209,7 +1213,7 @@ end subroutine HDF5_write_real3
 !--------------------------------------------------------------------------------------------------
 subroutine HDF5_write_real4(loc_id,dataset,datasetName,parallel)
 
-  real(pReal),      intent(inout), dimension(:,:,:,:) :: dataset                                    !< data written to file
+  real(pReal),      intent(in), dimension(:,:,:,:) :: dataset                                       !< data written to file
   integer(HID_T),   intent(in)  :: loc_id                                                           !< file or group handle
   character(len=*), intent(in)  :: datasetName                                                      !< name of the dataset in the file
   logical, intent(in), optional :: parallel                                                         !< dataset is distributed over multiple processes
@@ -1232,7 +1236,7 @@ subroutine HDF5_write_real4(loc_id,dataset,datasetName,parallel)
                           myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel)
   else
     call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel_default)
   endif
 
   if (product(totalShape) /= 0) then
@@ -1251,7 +1255,7 @@ end subroutine HDF5_write_real4
 !--------------------------------------------------------------------------------------------------
 subroutine HDF5_write_real5(loc_id,dataset,datasetName,parallel)
 
-  real(pReal),      intent(inout), dimension(:,:,:,:,:) :: dataset                                  !< data written to file
+  real(pReal),      intent(in), dimension(:,:,:,:,:) :: dataset                                     !< data written to file
   integer(HID_T),   intent(in)  :: loc_id                                                           !< file or group handle
   character(len=*), intent(in)  :: datasetName                                                      !< name of the dataset in the file
   logical, intent(in), optional :: parallel                                                         !< dataset is distributed over multiple processes
@@ -1274,7 +1278,7 @@ subroutine HDF5_write_real5(loc_id,dataset,datasetName,parallel)
                           myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel)
   else
     call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel_default)
   endif
 
   if (product(totalShape) /= 0) then
@@ -1292,7 +1296,7 @@ end subroutine HDF5_write_real5
 !--------------------------------------------------------------------------------------------------
 subroutine HDF5_write_real6(loc_id,dataset,datasetName,parallel)
 
-  real(pReal),      intent(inout), dimension(:,:,:,:,:,:) :: dataset                                !< data written to file
+  real(pReal),      intent(in), dimension(:,:,:,:,:,:) :: dataset                                   !< data written to file
   integer(HID_T),   intent(in)  :: loc_id                                                           !< file or group handle
   character(len=*), intent(in)  :: datasetName                                                      !< name of the dataset in the file
   logical, intent(in), optional :: parallel                                                         !< dataset is distributed over multiple processes
@@ -1315,7 +1319,7 @@ subroutine HDF5_write_real6(loc_id,dataset,datasetName,parallel)
                           myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel)
   else
     call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel_default)
   endif
 
   if (product(totalShape) /= 0) then
@@ -1333,7 +1337,7 @@ end subroutine HDF5_write_real6
 !--------------------------------------------------------------------------------------------------
 subroutine HDF5_write_real7(loc_id,dataset,datasetName,parallel)
 
-  real(pReal),      intent(inout), dimension(:,:,:,:,:,:,:) :: dataset                              !< data written to file
+  real(pReal),      intent(in), dimension(:,:,:,:,:,:,:) :: dataset                                 !< data written to file
   integer(HID_T),   intent(in)  :: loc_id                                                           !< file or group handle
   character(len=*), intent(in)  :: datasetName                                                      !< name of the dataset in the file
   logical, intent(in), optional :: parallel                                                         !< dataset is distributed over multiple processes
@@ -1356,7 +1360,7 @@ subroutine HDF5_write_real7(loc_id,dataset,datasetName,parallel)
                           myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel)
   else
     call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel_default)
   endif
 
   if (product(totalShape) /= 0) then
@@ -1375,7 +1379,7 @@ end subroutine HDF5_write_real7
 !--------------------------------------------------------------------------------------------------
 subroutine HDF5_write_int1(loc_id,dataset,datasetName,parallel)
 
-  integer,          intent(inout), dimension(:) :: dataset                                          !< data written to file
+  integer,          intent(in), dimension(:) :: dataset                                             !< data written to file
   integer(HID_T),   intent(in)  :: loc_id                                                           !< file or group handle
   character(len=*), intent(in)  :: datasetName                                                      !< name of the dataset in the file
   logical, intent(in), optional :: parallel                                                         !< dataset is distributed over multiple processes
@@ -1398,7 +1402,7 @@ subroutine HDF5_write_int1(loc_id,dataset,datasetName,parallel)
                           myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel)
   else
     call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel_default)
   endif
 
   if (product(totalShape) /= 0) then
@@ -1416,7 +1420,7 @@ end subroutine HDF5_write_int1
 !--------------------------------------------------------------------------------------------------
 subroutine HDF5_write_int2(loc_id,dataset,datasetName,parallel)
 
-  integer,          intent(inout), dimension(:,:) :: dataset                                        !< data written to file
+  integer,          intent(in), dimension(:,:) :: dataset                                           !< data written to file
   integer(HID_T),   intent(in)  :: loc_id                                                           !< file or group handle
   character(len=*), intent(in)  :: datasetName                                                      !< name of the dataset in the file
   logical, intent(in), optional :: parallel                                                         !< dataset is distributed over multiple processes
@@ -1439,7 +1443,7 @@ subroutine HDF5_write_int2(loc_id,dataset,datasetName,parallel)
                           myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel)
   else
     call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel_default)
   endif
 
   if (product(totalShape) /= 0) then
@@ -1457,7 +1461,7 @@ end subroutine HDF5_write_int2
 !--------------------------------------------------------------------------------------------------
 subroutine HDF5_write_int3(loc_id,dataset,datasetName,parallel)
 
-  integer,          intent(inout), dimension(:,:,:) :: dataset                                      !< data written to file
+  integer,          intent(in), dimension(:,:,:) :: dataset                                         !< data written to file
   integer(HID_T),   intent(in)  :: loc_id                                                           !< file or group handle
   character(len=*), intent(in)  :: datasetName                                                      !< name of the dataset in the file
   logical, intent(in), optional :: parallel                                                         !< dataset is distributed over multiple processes
@@ -1480,7 +1484,7 @@ subroutine HDF5_write_int3(loc_id,dataset,datasetName,parallel)
                           myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel)
   else
     call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel_default)
   endif
 
   if (product(totalShape) /= 0) then
@@ -1498,7 +1502,7 @@ end subroutine HDF5_write_int3
 !--------------------------------------------------------------------------------------------------
 subroutine HDF5_write_int4(loc_id,dataset,datasetName,parallel)
 
-  integer,          intent(inout), dimension(:,:,:,:) :: dataset                                    !< data written to file
+  integer,          intent(in), dimension(:,:,:,:) :: dataset                                       !< data written to file
   integer(HID_T),   intent(in)  :: loc_id                                                           !< file or group handle
   character(len=*), intent(in)  :: datasetName                                                      !< name of the dataset in the file
   logical, intent(in), optional :: parallel                                                         !< dataset is distributed over multiple processes
@@ -1521,7 +1525,7 @@ subroutine HDF5_write_int4(loc_id,dataset,datasetName,parallel)
                           myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel)
   else
     call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel_default)
   endif
 
   if (product(totalShape) /= 0) then
@@ -1539,7 +1543,7 @@ end subroutine HDF5_write_int4
 !--------------------------------------------------------------------------------------------------
 subroutine HDF5_write_int5(loc_id,dataset,datasetName,parallel)
 
-  integer,          intent(inout), dimension(:,:,:,:,:) :: dataset                                  !< data written to file
+  integer,          intent(in), dimension(:,:,:,:,:) :: dataset                                     !< data written to file
   integer(HID_T),   intent(in)  :: loc_id                                                           !< file or group handle
   character(len=*), intent(in)  :: datasetName                                                      !< name of the dataset in the file
   logical, intent(in), optional :: parallel                                                         !< dataset is distributed over multiple processes
@@ -1562,7 +1566,7 @@ subroutine HDF5_write_int5(loc_id,dataset,datasetName,parallel)
                           myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel)
   else
     call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel_default)
   endif
 
   if (product(totalShape) /= 0) then
@@ -1580,7 +1584,7 @@ end subroutine HDF5_write_int5
 !--------------------------------------------------------------------------------------------------
 subroutine HDF5_write_int6(loc_id,dataset,datasetName,parallel)
 
-  integer,          intent(inout), dimension(:,:,:,:,:,:) :: dataset                                !< data written to file
+  integer,          intent(in), dimension(:,:,:,:,:,:) :: dataset                                   !< data written to file
   integer(HID_T),   intent(in)  :: loc_id                                                           !< file or group handle
   character(len=*), intent(in)  :: datasetName                                                      !< name of the dataset in the file
   logical, intent(in), optional :: parallel                                                         !< dataset is distributed over multiple processes
@@ -1603,7 +1607,7 @@ subroutine HDF5_write_int6(loc_id,dataset,datasetName,parallel)
                           myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel)
   else
     call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel_default)
   endif
 
   if (product(totalShape) /= 0) then
@@ -1621,7 +1625,7 @@ end subroutine HDF5_write_int6
 !--------------------------------------------------------------------------------------------------
 subroutine HDF5_write_int7(loc_id,dataset,datasetName,parallel)
 
-  integer,          intent(inout), dimension(:,:,:,:,:,:,:) :: dataset                              !< data written to file
+  integer,          intent(in), dimension(:,:,:,:,:,:,:) :: dataset                                 !< data written to file
   integer(HID_T),   intent(in)  :: loc_id                                                           !< file or group handle
   character(len=*), intent(in)  :: datasetName                                                      !< name of the dataset in the file
   logical, intent(in), optional :: parallel                                                         !< dataset is distributed over multiple processes
@@ -1644,7 +1648,7 @@ subroutine HDF5_write_int7(loc_id,dataset,datasetName,parallel)
                           myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel)
   else
     call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel_default)
   endif
 
   if (product(totalShape) /= 0) then

src/IO.f90

@@ -65,8 +65,8 @@ end subroutine IO_init
 function IO_readlines(fileName) result(fileContent)
 
   character(len=*),          intent(in)                :: fileName
-
   character(len=pStringLen), dimension(:), allocatable :: fileContent                               !< file content, separated per lines
+
   character(len=pStringLen)                            :: line
   character(len=:),                        allocatable :: rawData
   integer ::  &
@@ -75,6 +75,7 @@ function IO_readlines(fileName) result(fileContent)
     l
   logical :: warned
 
+
   rawData = IO_read(fileName)
 
 !--------------------------------------------------------------------------------------------------
@@ -112,16 +113,21 @@ end function IO_readlines
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Read whole file.
-!> @details ensures that the string ends with a new line (expected UNIX behavior)
+!> @details ensures that the string ends with a new line (expected UNIX behavior) and rejects
+! windows (CRLF) line endings
 !--------------------------------------------------------------------------------------------------
 function IO_read(fileName) result(fileContent)
 
   character(len=*),  intent(in) :: fileName
   character(len=:), allocatable :: fileContent
+
   integer ::  &
     fileLength, &
     fileUnit, &
-    myStat
+    myStat, &
+    firstEOL
+  character, parameter :: CR = achar(13)
+
 
   inquire(file = fileName, size=fileLength)
   open(newunit=fileUnit, file=fileName, access='stream',&
@@ -137,8 +143,12 @@ function IO_read(fileName) result(fileContent)
   if(myStat /= 0) call IO_error(102,ext_msg=trim(fileName))
   close(fileUnit)
 
+
   if(fileContent(fileLength:fileLength) /= IO_EOL) fileContent = fileContent//IO_EOL                ! ensure EOL@EOF
 
+  firstEOL = index(fileContent,IO_EOL)
+  if(scan(fileContent(firstEOL:firstEOL),CR) /= 0) call IO_error(115)
+
 end function IO_read
 
 
@@ -151,6 +161,7 @@ logical pure function IO_isBlank(string)
 
   integer :: posNonBlank
 
+
   posNonBlank = verify(string,IO_WHITESPACE)
   IO_isBlank = posNonBlank == 0 .or. posNonBlank == scan(string,IO_COMMENT)
 
@@ -170,6 +181,7 @@ pure function IO_stringPos(string)
 
   integer                      :: left, right
 
+
   allocate(IO_stringPos(1), source=0)
   right = 0
 
@@ -249,6 +261,7 @@ pure function IO_lc(string)
 
   integer :: i,n
 
+
   do i=1,len(string)
     n = index(UPPER,string(i:i))
     if(n/=0) then
@@ -271,6 +284,7 @@ function IO_rmComment(line)
   character(len=:), allocatable :: IO_rmComment
   integer :: split
 
+
   split = index(line,IO_COMMENT)
 
   if (split == 0) then
@@ -292,6 +306,7 @@ integer function IO_stringAsInt(string)
   integer                      :: readStatus
   character(len=*), parameter  :: VALIDCHARS = '0123456789+- '
 
+
   valid: if (verify(string,VALIDCHARS) == 0) then
     read(string,*,iostat=readStatus) IO_stringAsInt
     if (readStatus /= 0) call IO_error(111,ext_msg=string)
@@ -313,6 +328,7 @@ real(pReal) function IO_stringAsFloat(string)
   integer                      :: readStatus
   character(len=*), parameter  :: VALIDCHARS = '0123456789eE.+- '
 
+
   valid: if (verify(string,VALIDCHARS) == 0) then
     read(string,*,iostat=readStatus) IO_stringAsFloat
     if (readStatus /= 0) call IO_error(112,ext_msg=string)
@@ -331,6 +347,7 @@ logical function IO_stringAsBool(string)
 
   character(len=*), intent(in) :: string                                                            !< string for conversion to int value
 
+
   if     (trim(adjustl(string)) == 'True' .or.  trim(adjustl(string)) == 'true') then
     IO_stringAsBool = .true.
   elseif (trim(adjustl(string)) == 'False' .or. trim(adjustl(string)) == 'false') then
@@ -356,6 +373,7 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
   character(len=:), allocatable :: msg
   character(len=pStringLen)     :: formatString
 
+
   select case (error_ID)
 
 !--------------------------------------------------------------------------------------------------
@@ -382,6 +400,9 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
       msg = 'invalid character for logical:'
     case (114)
       msg = 'cannot decode base64 string:'
+    case (115)
+      msg = 'found CR. Windows file endings (CRLF) are not supported.'
+
 
 !--------------------------------------------------------------------------------------------------
 ! lattice error messages

src/commercialFEM_fileList.f90

@@ -7,7 +7,6 @@
 #include "IO.f90"
 #include "YAML_types.f90"
 #include "YAML_parse.f90"
-#include "future.f90"
 #include "config.f90"
 #include "LAPACK_interface.f90"
 #include "math.f90"
@@ -17,38 +16,36 @@
 #include "results.f90"
 #include "geometry_plastic_nonlocal.f90"
 #include "discretization.f90"
-#ifdef Marc4DAMASK
 #include "marc/discretization_marc.f90"
-#endif
 #include "material.f90"
 #include "lattice.f90"
-#include "constitutive.f90"
+#include "phase.f90"
-#include "constitutive_mech.f90"
+#include "phase_mechanical.f90"
-#include "constitutive_plastic_none.f90"
+#include "phase_mechanical_plastic.f90"
-#include "constitutive_plastic_isotropic.f90"
+#include "phase_mechanical_plastic_none.f90"
-#include "constitutive_plastic_phenopowerlaw.f90"
+#include "phase_mechanical_plastic_isotropic.f90"
-#include "constitutive_plastic_kinehardening.f90"
+#include "phase_mechanical_plastic_phenopowerlaw.f90"
-#include "constitutive_plastic_dislotwin.f90"
+#include "phase_mechanical_plastic_kinehardening.f90"
-#include "constitutive_plastic_disloTungsten.f90"
+#include "phase_mechanical_plastic_dislotwin.f90"
-#include "constitutive_plastic_nonlocal.f90"
+#include "phase_mechanical_plastic_dislotungsten.f90"
-#include "constitutive_thermal.f90"
+#include "phase_mechanical_plastic_nonlocal.f90"
-#include "source_thermal_dissipation.f90"
+#include "phase_mechanical_eigen.f90"
-#include "source_thermal_externalheat.f90"
+#include "phase_mechanical_eigen_cleavageopening.f90"
-#include "kinematics_thermal_expansion.f90"
+#include "phase_mechanical_eigen_slipplaneopening.f90"
-#include "constitutive_damage.f90"
+#include "phase_mechanical_eigen_thermalexpansion.f90"
-#include "source_damage_isoBrittle.f90"
+#include "phase_thermal.f90"
-#include "source_damage_isoDuctile.f90"
+#include "phase_thermal_dissipation.f90"
-#include "source_damage_anisoBrittle.f90"
+#include "phase_thermal_externalheat.f90"
-#include "source_damage_anisoDuctile.f90"
+#include "phase_damage.f90"
-#include "kinematics_cleavage_opening.f90"
+#include "phase_damage_isobrittle.f90"
-#include "kinematics_slipplane_opening.f90"
+#include "phase_damage_isoductile.f90"
-#include "thermal_isothermal.f90"
+#include "phase_damage_anisobrittle.f90"
-#include "thermal_conduction.f90"
+#include "phase_damage_anisoductile.f90"
-#include "damage_none.f90"
-#include "damage_nonlocal.f90"
 #include "homogenization.f90"
-#include "homogenization_mech.f90"
+#include "homogenization_mechanical.f90"
-#include "homogenization_mech_none.f90"
+#include "homogenization_mechanical_pass.f90"
-#include "homogenization_mech_isostrain.f90"
+#include "homogenization_mechanical_isostrain.f90"
-#include "homogenization_mech_RGC.f90"
+#include "homogenization_mechanical_RGC.f90"
+#include "homogenization_thermal.f90"
+#include "homogenization_damage.f90"
 #include "CPFEM.f90"

src/config.f90

@@ -5,16 +5,10 @@
 !! precedence over material.yaml.
 !--------------------------------------------------------------------------------------------------
 module config
-  use prec
-  use DAMASK_interface
   use IO
   use YAML_parse
   use YAML_types
 
-#ifdef PETSc
-#include <petsc/finclude/petscsys.h>
-   use petscsys
-#endif
 
   implicit none
   private
@@ -50,17 +44,12 @@ end subroutine config_init
 subroutine parse_material
 
   logical :: fileExists
-  character(len=:), allocatable :: fname
 
-  fname = getSolverJobName()//'.yaml'
+
-  inquire(file=fname,exist=fileExists)
+  inquire(file='material.yaml',exist=fileExists)
-  if(.not. fileExists) then
+  if(.not. fileExists) call IO_error(100,ext_msg='material.yaml')
-    fname = 'material.yaml'
+  print*, 'reading material.yaml'; flush(IO_STDOUT)
-    inquire(file=fname,exist=fileExists)
+  config_material => YAML_parse_file('material.yaml')
-    if(.not. fileExists) call IO_error(100,ext_msg=fname)
-  endif
-  print*, 'reading '//fname; flush(IO_STDOUT)
-  config_material => YAML_parse_file(fname)
 
 end subroutine parse_material
 
@@ -72,6 +61,7 @@ subroutine parse_numerics
 
   logical :: fexist
 
+
   config_numerics => emptyDict
   inquire(file='numerics.yaml', exist=fexist)
   if (fexist) then
@@ -89,6 +79,7 @@ subroutine parse_debug
 
   logical :: fexist
 
+
   config_debug => emptyDict
   inquire(file='debug.yaml', exist=fexist)
   fileExists: if (fexist) then

src/constitutive_damage.f90

@@ -1,253 +0,0 @@
-!----------------------------------------------------------------------------------------------------
-!> @brief internal microstructure state for all damage sources and kinematics constitutive models
-!----------------------------------------------------------------------------------------------------
-submodule(constitutive) constitutive_damage
-
-  interface
-
-  module function source_damage_anisoBrittle_init(source_length) result(mySources)
-    integer, intent(in) :: source_length
-    logical, dimension(:,:), allocatable :: mySources
-  end function source_damage_anisoBrittle_init
-
-  module function source_damage_anisoDuctile_init(source_length) result(mySources)
-    integer, intent(in) :: source_length
-    logical, dimension(:,:), allocatable :: mySources
-  end function source_damage_anisoDuctile_init
-
-  module function source_damage_isoBrittle_init(source_length) result(mySources)
-    integer, intent(in) :: source_length
-    logical, dimension(:,:), allocatable :: mySources
-  end function source_damage_isoBrittle_init
-
-  module function source_damage_isoDuctile_init(source_length) result(mySources)
-    integer, intent(in) :: source_length
-    logical, dimension(:,:), allocatable :: mySources
-  end function source_damage_isoDuctile_init
-
-  module function kinematics_cleavage_opening_init(kinematics_length) result(myKinematics)
-    integer, intent(in) :: kinematics_length
-    logical, dimension(:,:), allocatable :: myKinematics
-  end function kinematics_cleavage_opening_init
-
-  module function kinematics_slipplane_opening_init(kinematics_length) result(myKinematics)
-    integer, intent(in) :: kinematics_length
-    logical, dimension(:,:), allocatable :: myKinematics
-  end function kinematics_slipplane_opening_init
-
-
-  module subroutine source_damage_anisobrittle_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
-    integer, intent(in) :: &
-      phase, &                                                                                      !< phase ID of element
-      constituent                                                                                   !< position of element within its phase instance
-    real(pReal),  intent(in) :: &
-      phi                                                                                           !< damage parameter
-    real(pReal),  intent(out) :: &
-      localphiDot, &
-      dLocalphiDot_dPhi
-  end subroutine source_damage_anisoBrittle_getRateAndItsTangent
-
-  module subroutine source_damage_anisoDuctile_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
-    integer, intent(in) :: &
-      phase, &                                                                                      !< phase ID of element
-      constituent                                                                                   !< position of element within its phase instance
-    real(pReal),  intent(in) :: &
-      phi                                                                                           !< damage parameter
-    real(pReal),  intent(out) :: &
-      localphiDot, &
-      dLocalphiDot_dPhi
-  end subroutine source_damage_anisoDuctile_getRateAndItsTangent
-
-  module subroutine source_damage_isoBrittle_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
-    integer, intent(in) :: &
-      phase, &                                                                                      !< phase ID of element
-      constituent                                                                                   !< position of element within its phase instance
-    real(pReal),  intent(in) :: &
-      phi                                                                                           !< damage parameter
-    real(pReal),  intent(out) :: &
-      localphiDot, &
-      dLocalphiDot_dPhi
-  end subroutine source_damage_isoBrittle_getRateAndItsTangent
-
-  module subroutine source_damage_isoDuctile_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
-    integer, intent(in) :: &
-      phase, &                                                                                      !< phase ID of element
-      constituent                                                                                   !< position of element within its phase instance
-    real(pReal),  intent(in) :: &
-      phi                                                                                           !< damage parameter
-    real(pReal),  intent(out) :: &
-      localphiDot, &
-      dLocalphiDot_dPhi
-  end subroutine source_damage_isoDuctile_getRateAndItsTangent
-
-  module subroutine source_damage_anisoBrittle_results(phase,group)
-    integer,          intent(in) :: phase
-    character(len=*), intent(in) :: group
-  end subroutine source_damage_anisoBrittle_results
-
-  module subroutine source_damage_anisoDuctile_results(phase,group)
-    integer,          intent(in) :: phase
-    character(len=*), intent(in) :: group
-  end subroutine source_damage_anisoDuctile_results
-
-  module subroutine source_damage_isoBrittle_results(phase,group)
-    integer,          intent(in) :: phase
-    character(len=*), intent(in) :: group
-  end subroutine source_damage_isoBrittle_results
-
-  module subroutine source_damage_isoDuctile_results(phase,group)
-    integer,          intent(in) :: phase
-    character(len=*), intent(in) :: group
-  end subroutine source_damage_isoDuctile_results
-
- end interface
-
-contains
-
-!----------------------------------------------------------------------------------------------
-!< @brief initialize damage sources and kinematics mechanism
-!----------------------------------------------------------------------------------------------
-module subroutine damage_init
-
-  integer :: &
-    ph                                                                                              !< counter in phase loop
-  class(tNode), pointer :: &
-   phases, &
-   phase, &
-   sources, &
-   kinematics
-
-  phases => config_material%get('phase')
-
-  allocate(sourceState (phases%length))
-  allocate(phase_Nsources(phases%length),source = 0)           ! same for kinematics
-
-  do ph = 1,phases%length
-    phase => phases%get(ph)
-    sources => phase%get('source',defaultVal=emptyList)
-    phase_Nsources(ph) = sources%length
-    allocate(sourceState(ph)%p(phase_Nsources(ph)))
-  enddo
-
-  allocate(phase_source(maxval(phase_Nsources),phases%length), source = SOURCE_undefined_ID)
-
-! initialize source mechanisms
-  if(maxval(phase_Nsources) /= 0) then
-    where(source_damage_isoBrittle_init   (maxval(phase_Nsources))) phase_source = SOURCE_damage_isoBrittle_ID
-    where(source_damage_isoDuctile_init   (maxval(phase_Nsources))) phase_source = SOURCE_damage_isoDuctile_ID
-    where(source_damage_anisoBrittle_init (maxval(phase_Nsources))) phase_source = SOURCE_damage_anisoBrittle_ID
-    where(source_damage_anisoDuctile_init (maxval(phase_Nsources))) phase_source = SOURCE_damage_anisoDuctile_ID
-  endif
-
-!--------------------------------------------------------------------------------------------------
-! initialize kinematic mechanisms
-  allocate(phase_Nkinematics(phases%length),source = 0)
-  do ph = 1,phases%length
-    phase => phases%get(ph)
-    kinematics => phase%get('kinematics',defaultVal=emptyList)
-    phase_Nkinematics(ph) = kinematics%length
-  enddo
-
-  allocate(phase_kinematics(maxval(phase_Nkinematics),phases%length), source = KINEMATICS_undefined_ID)
-
-  if(maxval(phase_Nkinematics) /= 0) then
-    where(kinematics_cleavage_opening_init(maxval(phase_Nkinematics)))  phase_kinematics = KINEMATICS_cleavage_opening_ID
-    where(kinematics_slipplane_opening_init(maxval(phase_Nkinematics))) phase_kinematics = KINEMATICS_slipplane_opening_ID
-  endif
-
-end subroutine damage_init
-
-
-!----------------------------------------------------------------------------------------------
-!< @brief returns local part of nonlocal damage driving force
-!----------------------------------------------------------------------------------------------
-module subroutine constitutive_damage_getRateAndItsTangents(phiDot, dPhiDot_dPhi, phi, ip, el)
-
-  integer, intent(in) :: &
-    ip, &                                                                                           !< integration point number
-    el                                                                                              !< element number
-  real(pReal), intent(in) :: &
-    phi                                                                                             !< damage parameter
-  real(pReal), intent(inout) :: &
-    phiDot, &
-    dPhiDot_dPhi
-
-  real(pReal) :: &
-    localphiDot, &
-    dLocalphiDot_dPhi
-  integer :: &
-    phase, &
-    grain, &
-    source, &
-    constituent
-
-   phiDot = 0.0_pReal
-   dPhiDot_dPhi = 0.0_pReal
-
-   do grain = 1, homogenization_Nconstituents(material_homogenizationAt(el))
-     phase = material_phaseAt(grain,el)
-     constituent = material_phasememberAt(grain,ip,el)
-     do source = 1, phase_Nsources(phase)
-       select case(phase_source(source,phase))
-         case (SOURCE_damage_isoBrittle_ID)
-           call source_damage_isobrittle_getRateAndItsTangent  (localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
-
-         case (SOURCE_damage_isoDuctile_ID)
-           call source_damage_isoductile_getRateAndItsTangent  (localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
-
-         case (SOURCE_damage_anisoBrittle_ID)
-           call source_damage_anisobrittle_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
-
-         case (SOURCE_damage_anisoDuctile_ID)
-           call source_damage_anisoductile_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
-
-         case default
-         localphiDot = 0.0_pReal
-         dLocalphiDot_dPhi = 0.0_pReal
-
-      end select
-      phiDot = phiDot + localphiDot
-      dPhiDot_dPhi = dPhiDot_dPhi + dLocalphiDot_dPhi
-    enddo
-  enddo
-
-end subroutine constitutive_damage_getRateAndItsTangents
-
-
-!----------------------------------------------------------------------------------------------
-!< @brief writes damage sources results to HDF5 output file
-!----------------------------------------------------------------------------------------------
-module subroutine damage_results(group,ph)
-
-  character(len=*), intent(in) :: group
-  integer,          intent(in) :: ph
-
-  integer :: so
-
-  sourceLoop: do so = 1, phase_Nsources(ph)
-
-  if (phase_source(so,ph) /= SOURCE_UNDEFINED_ID) &
-    call results_closeGroup(results_addGroup(group//'sources/')) ! should be 'damage'
-
-    sourceType: select case (phase_source(so,ph))
-
-      case (SOURCE_damage_anisoBrittle_ID) sourceType
-        call source_damage_anisoBrittle_results(ph,group//'sources/')
-
-      case (SOURCE_damage_anisoDuctile_ID) sourceType
-        call source_damage_anisoDuctile_results(ph,group//'sources/')
-
-      case (SOURCE_damage_isoBrittle_ID) sourceType
-        call source_damage_isoBrittle_results(ph,group//'sources/')
-
-      case (SOURCE_damage_isoDuctile_ID) sourceType
-        call source_damage_isoDuctile_results(ph,group//'sources/')
-
-    end select sourceType
-
-  enddo SourceLoop
-
-end subroutine damage_results
-
-
-end submodule constitutive_damage

src/constitutive_thermal.f90

@@ -1,125 +0,0 @@
-!----------------------------------------------------------------------------------------------------
-!> @brief internal microstructure state for all thermal sources and kinematics constitutive models
-!----------------------------------------------------------------------------------------------------
-submodule(constitutive) constitutive_thermal
-
-  interface
-
-  module function source_thermal_dissipation_init(source_length) result(mySources)
-    integer, intent(in) :: source_length
-    logical, dimension(:,:), allocatable :: mySources
-  end function source_thermal_dissipation_init
- 
-  module function source_thermal_externalheat_init(source_length) result(mySources)
-    integer, intent(in) :: source_length
-    logical, dimension(:,:), allocatable :: mySources
-  end function source_thermal_externalheat_init
-
-  module function kinematics_thermal_expansion_init(kinematics_length) result(myKinematics)
-    integer, intent(in) :: kinematics_length
-    logical, dimension(:,:), allocatable :: myKinematics
-  end function kinematics_thermal_expansion_init
-
-
-  module subroutine source_thermal_dissipation_getRateAndItsTangent(TDot, dTDot_dT, Tstar, Lp, phase)
-    integer, intent(in) :: &
-      phase                                                                                         !< phase ID of element
-    real(pReal),  intent(in), dimension(3,3) :: &
-      Tstar                                                                                         !< 2nd Piola Kirchhoff stress tensor for a given element
-    real(pReal),  intent(in), dimension(3,3) :: &
-      Lp                                                                                            !< plastic velocuty gradient for a given element
-    real(pReal),  intent(out) :: &
-      TDot, &
-      dTDot_dT
-  end subroutine source_thermal_dissipation_getRateAndItsTangent
-
-  module subroutine source_thermal_externalheat_getRateAndItsTangent(TDot, dTDot_dT, phase, of)
-    integer, intent(in) :: &
-      phase, &
-      of
-    real(pReal),  intent(out) :: &
-      TDot, &
-      dTDot_dT
-  end subroutine source_thermal_externalheat_getRateAndItsTangent
-
- end interface
-
-contains
-
-!----------------------------------------------------------------------------------------------
-!< @brief initializes thermal sources and kinematics mechanism
-!----------------------------------------------------------------------------------------------
-module subroutine thermal_init
-
-! initialize source mechanisms
-  if(maxval(phase_Nsources) /= 0) then
-    where(source_thermal_dissipation_init (maxval(phase_Nsources))) phase_source = SOURCE_thermal_dissipation_ID
-    where(source_thermal_externalheat_init(maxval(phase_Nsources))) phase_source = SOURCE_thermal_externalheat_ID
-  endif 
- 
-!--------------------------------------------------------------------------------------------------
-!initialize kinematic mechanisms
-  if(maxval(phase_Nkinematics) /= 0) where(kinematics_thermal_expansion_init(maxval(phase_Nkinematics))) &
-                                           phase_kinematics = KINEMATICS_thermal_expansion_ID
-
-end subroutine thermal_init
-
-
-!----------------------------------------------------------------------------------------------
-!< @brief calculates thermal dissipation rate
-!----------------------------------------------------------------------------------------------
-module subroutine constitutive_thermal_getRateAndItsTangents(TDot, dTDot_dT, T, S, Lp, ip, el)
-  integer, intent(in) :: &
-    ip, &                                                                                           !< integration point number
-    el                                                                                              !< element number
-  real(pReal), intent(in) :: &
-    T
-  real(pReal),  intent(in), dimension(:,:,:,:,:) :: &
-    S, &                                                                                            !< current 2nd Piola Kirchhoff stress
-    Lp                                                                                              !< plastic velocity gradient
-  real(pReal), intent(inout) :: &
-    TDot, &
-    dTDot_dT
-
-  real(pReal) :: &
-    my_Tdot, &
-    my_dTdot_dT
-  integer :: &
-    phase, &
-    homog, &
-    instance, &
-    grain, &
-    source, &
-    constituent
-
-   homog  = material_homogenizationAt(el)
-   instance = thermal_typeInstance(homog)
-
-  do grain = 1, homogenization_Nconstituents(homog)
-     phase = material_phaseAt(grain,el)
-     constituent = material_phasememberAt(grain,ip,el)
-     do source = 1, phase_Nsources(phase)
-       select case(phase_source(source,phase))
-         case (SOURCE_thermal_dissipation_ID)
-          call source_thermal_dissipation_getRateAndItsTangent(my_Tdot, my_dTdot_dT, &
-                                                               S(1:3,1:3,grain,ip,el), &
-                                                                Lp(1:3,1:3,grain,ip,el), &
-                                                                    phase)
-
-         case (SOURCE_thermal_externalheat_ID)
-          call source_thermal_externalheat_getRateAndItsTangent(my_Tdot, my_dTdot_dT, &
-                                                                phase, constituent)
-
-         case default
-          my_Tdot = 0.0_pReal
-          my_dTdot_dT = 0.0_pReal
-       end select
-       Tdot = Tdot + my_Tdot
-       dTdot_dT = dTdot_dT + my_dTdot_dT
-     enddo
-   enddo
-
-end subroutine constitutive_thermal_getRateAndItsTangents
-
-
-end submodule constitutive_thermal

src/damage_none.f90

@@ -1,39 +0,0 @@
-!--------------------------------------------------------------------------------------------------
-!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief material subroutine for constant damage field
-!--------------------------------------------------------------------------------------------------
-module damage_none
-  use prec
-  use config
-  use material
-
-  implicit none
-  public
-
-contains
-
-!--------------------------------------------------------------------------------------------------
-!> @brief allocates all neccessary fields, reads information from material configuration file
-!--------------------------------------------------------------------------------------------------
-subroutine damage_none_init
-
-  integer :: h,Nmaterialpoints
-
-  print'(/,a)', ' <<<+-  damage_none init  -+>>>'; flush(6)
-
-  do h = 1, size(material_name_homogenization)
-    if (damage_type(h) /= DAMAGE_NONE_ID) cycle
-
-    Nmaterialpoints = count(material_homogenizationAt == h)
-    damageState(h)%sizeState = 0
-    allocate(damageState(h)%state0   (0,Nmaterialpoints))
-    allocate(damageState(h)%subState0(0,Nmaterialpoints))
-    allocate(damageState(h)%state    (0,Nmaterialpoints))
-
-    allocate  (damage(h)%p(Nmaterialpoints), source=1.0_pReal)
-
-  enddo
-
-end subroutine damage_none_init
-
-end module damage_none

src/damage_nonlocal.f90

@@ -1,208 +0,0 @@
-!--------------------------------------------------------------------------------------------------
-!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief material subroutine for non-locally evolving damage field
-!--------------------------------------------------------------------------------------------------
-module damage_nonlocal
-  use prec
-  use material
-  use config
-  use YAML_types
-  use lattice
-  use constitutive
-  use results
-
-  implicit none
-  private
-
-  type :: tParameters
-    character(len=pStringLen), allocatable, dimension(:) :: &
-      output
-  end type tParameters
-
-  type, private :: tNumerics
-    real(pReal) :: &
-    charLength                                                                                      !< characteristic length scale for gradient problems
-  end type tNumerics
-    
-  type(tparameters),             dimension(:), allocatable :: &
-    param
-  type(tNumerics), private :: &
-    num
-
-  public :: &
-    damage_nonlocal_init, &
-    damage_nonlocal_getSourceAndItsTangent, &
-    damage_nonlocal_getDiffusion, &
-    damage_nonlocal_getMobility, &
-    damage_nonlocal_putNonLocalDamage, &
-    damage_nonlocal_results
-
-contains
-
-!--------------------------------------------------------------------------------------------------
-!> @brief module initialization
-!> @details reads in material parameters, allocates arrays, and does sanity checks
-!--------------------------------------------------------------------------------------------------
-subroutine damage_nonlocal_init
-
-  integer :: Ninstances,Nmaterialpoints,h
-  class(tNode), pointer :: &
-    num_generic, &
-    material_homogenization, &
-    homog, &
-    homogDamage
-
-  print'(/,a)', ' <<<+-  damage_nonlocal init  -+>>>'; flush(6)
-
-!------------------------------------------------------------------------------------
-! read numerics parameter
-  num_generic => config_numerics%get('generic',defaultVal= emptyDict)
-  num%charLength = num_generic%get_asFloat('charLength',defaultVal=1.0_pReal)
-
-  Ninstances = count(damage_type == DAMAGE_nonlocal_ID)
-  allocate(param(Ninstances))
-
-  material_homogenization => config_material%get('homogenization')
-  do h = 1, material_homogenization%length
-    if (damage_type(h) /= DAMAGE_NONLOCAL_ID) cycle
-    homog => material_homogenization%get(h)
-    homogDamage => homog%get('damage')
-    associate(prm => param(damage_typeInstance(h)))
-
-#if defined (__GFORTRAN__)
-    prm%output = output_asStrings(homogDamage)
-#else
-    prm%output = homogDamage%get_asStrings('output',defaultVal=emptyStringArray)
-#endif
-
-    Nmaterialpoints = count(material_homogenizationAt == h)
-    damageState(h)%sizeState = 1
-    allocate(damageState(h)%state0   (1,Nmaterialpoints), source=1.0_pReal)
-    allocate(damageState(h)%subState0(1,Nmaterialpoints), source=1.0_pReal)
-    allocate(damageState(h)%state    (1,Nmaterialpoints), source=1.0_pReal)
-
-    damage(h)%p => damageState(h)%state(1,:)
-
-    end associate
-  enddo
-
-end subroutine damage_nonlocal_init
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief  calculates homogenized damage driving forces
-!--------------------------------------------------------------------------------------------------
-subroutine damage_nonlocal_getSourceAndItsTangent(phiDot, dPhiDot_dPhi, phi, ip, el)
-
-  integer, intent(in) :: &
-    ip, &                                                                                           !< integration point number
-    el                                                                                              !< element number
-  real(pReal),   intent(in) :: &
-    phi
-  real(pReal) :: &
-    phiDot, dPhiDot_dPhi
-
-  phiDot = 0.0_pReal
-  dPhiDot_dPhi = 0.0_pReal
- 
-  call constitutive_damage_getRateAndItsTangents(phiDot, dPhiDot_dPhi, phi, ip, el)
-  phiDot = phiDot/real(homogenization_Nconstituents(material_homogenizationAt(el)),pReal)
-  dPhiDot_dPhi = dPhiDot_dPhi/real(homogenization_Nconstituents(material_homogenizationAt(el)),pReal)
-
-end subroutine damage_nonlocal_getSourceAndItsTangent
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief returns homogenized non local damage diffusion tensor in reference configuration
-!--------------------------------------------------------------------------------------------------
-function damage_nonlocal_getDiffusion(ip,el)
-
-  integer, intent(in) :: &
-    ip, &                                                                                           !< integration point number
-    el                                                                                              !< element number
-  real(pReal), dimension(3,3) :: &
-    damage_nonlocal_getDiffusion
-  integer :: &
-    homog, &
-    grain
-
-  homog  = material_homogenizationAt(el)
-  damage_nonlocal_getDiffusion = 0.0_pReal
-  do grain = 1, homogenization_Nconstituents(homog)
-    damage_nonlocal_getDiffusion = damage_nonlocal_getDiffusion + &
-      crystallite_push33ToRef(grain,ip,el,lattice_D(1:3,1:3,material_phaseAt(grain,el)))
-  enddo
-
-  damage_nonlocal_getDiffusion = &
-    num%charLength**2*damage_nonlocal_getDiffusion/real(homogenization_Nconstituents(homog),pReal)
-
-end function damage_nonlocal_getDiffusion
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief Returns homogenized nonlocal damage mobility
-!--------------------------------------------------------------------------------------------------
-real(pReal) function damage_nonlocal_getMobility(ip,el)
-
-  integer, intent(in) :: &
-    ip, &                                                                                           !< integration point number
-    el                                                                                              !< element number
-  integer :: &
-    co
-
-  damage_nonlocal_getMobility = 0.0_pReal
-
-  do co = 1, homogenization_Nconstituents(material_homogenizationAt(el))
-    damage_nonlocal_getMobility = damage_nonlocal_getMobility + lattice_M(material_phaseAt(co,el))
-  enddo
-
-  damage_nonlocal_getMobility = damage_nonlocal_getMobility/&
-                                real(homogenization_Nconstituents(material_homogenizationAt(el)),pReal)
-
-end function damage_nonlocal_getMobility
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief updated nonlocal damage field with solution from damage phase field PDE
-!--------------------------------------------------------------------------------------------------
-subroutine damage_nonlocal_putNonLocalDamage(phi,ip,el)
-
-  integer, intent(in) :: &
-    ip, &                                                                                           !< integration point number
-    el                                                                                              !< element number
-  real(pReal),   intent(in) :: &
-    phi
-  integer :: &
-    homog, &
-    offset
-
-  homog  = material_homogenizationAt(el)
-  offset = material_homogenizationMemberAt(ip,el)
-  damage(homog)%p(offset) = phi
-
-end subroutine damage_nonlocal_putNonLocalDamage
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief writes results to HDF5 output file
-!--------------------------------------------------------------------------------------------------
-subroutine damage_nonlocal_results(homog,group)
-
-  integer,          intent(in) :: homog
-  character(len=*), intent(in) :: group
-
-  integer :: o
-
-  associate(prm => param(damage_typeInstance(homog)))
-  outputsLoop: do o = 1,size(prm%output)
-    select case(prm%output(o))
-      case ('phi')
-        call results_writeDataset(group,damage(homog)%p,prm%output(o),&
-                                  'damage indicator','-')
-    end select
-  enddo outputsLoop
-  end associate
-
-end subroutine damage_nonlocal_results
-
-end module damage_nonlocal

src/element.f90

@@ -686,7 +686,7 @@ module element
       1, 5,11, 7, 8,12,15,14, &
       5, 2, 6,11,12, 9,13,15, &
       7,11, 6, 3,14,15,13,10, &
-      8,12,15, 4, 4, 9,13,10  &
+      8,12,15,14, 4, 9,13,10  &
 #if !defined(__GFORTRAN__)
     ],shape(CELL6))
 #else

src/future.f90

@@ -1,35 +0,0 @@
-!--------------------------------------------------------------------------------------------------
-!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief New fortran functions for compiler versions that do not support them
-!--------------------------------------------------------------------------------------------------
-module future
-  use prec
-
-  implicit none
-  public
-
-contains
-
-#if defined(__GFORTRAN__) &&  __GNUC__<9 || defined(__INTEL_COMPILER) && INTEL_COMPILER<1800
-!--------------------------------------------------------------------------------------------------
-!> @brief substitute for the findloc intrinsic (only for integer, dimension(:) at the moment)
-!--------------------------------------------------------------------------------------------------
-function findloc(a,v)
-
-  integer, intent(in), dimension(:) :: a
-  integer, intent(in) :: v
-  integer :: i,j
-  integer, allocatable, dimension(:) ::  findloc
-
-  allocate(findloc(count(a==v)))
-  j = 1
-  do i = 1, size(a)
-    if (a(i)==v) then
-      findloc(j) = i
-      j = j + 1
-    endif
-  enddo
-end function findloc
-#endif
-
-end module future

src/grid/DAMASK_grid.f90

@@ -18,9 +18,9 @@ program DAMASK_grid
   use CPFEM2
   use material
   use spectral_utilities
-  use grid_mech_spectral_basic
+  use grid_mechanical_spectral_basic
-  use grid_mech_spectral_polarisation
+  use grid_mechanical_spectral_polarisation
-  use grid_mech_FEM
+  use grid_mechanical_FEM
   use grid_damage_spectral
   use grid_thermal_spectral
   use results
@@ -36,10 +36,11 @@ program DAMASK_grid
     integer ::                  N, &                                                                !< number of increments
                                 f_out, &                                                            !< frequency of result writes
                                 f_restart                                                           !< frequency of restart writes
-    logical ::                  drop_guessing                                                       !< do not follow trajectory of former loadcase
+    logical ::                  estimate_rate                                                       !< follow trajectory of former loadcase
-    integer(kind(FIELD_UNDEFINED_ID)), allocatable :: ID(:)
   end type tLoadCase
 
+  integer(kind(FIELD_UNDEFINED_ID)), allocatable :: ID(:)
+
 !--------------------------------------------------------------------------------------------------
 ! variables related to information from load case and geom file
   real(pReal), dimension(9) :: temp_valueVector                                                     !< temporarily from loadcase file when reading in tensors (initialize to 0.0)
@@ -53,6 +54,7 @@ program DAMASK_grid
   integer, parameter :: &
     subStepFactor = 2                                                                               !< for each substep, divide the last time increment by 2.0
   real(pReal) :: &
+    T_0 = 300.0_pReal, &
     time = 0.0_pReal, &                                                                             !< elapsed time
     time0 = 0.0_pReal, &                                                                            !< begin of interval
     timeinc = 1.0_pReal, &                                                                          !< current time interval
@@ -61,10 +63,12 @@ program DAMASK_grid
   logical :: &
     guess, &                                                                                        !< guess along former trajectory
     stagIterate, &
-    cutBack = .false.
+    cutBack = .false.,&
+    signal
   integer :: &
     i, j, m, field, &
     errorID = 0, &
+    ierr,&
     cutBackLevel = 0, &                                                                             !< cut back level \f$ t = \frac{t_{inc}}{2^l} \f$
     stepFraction = 0, &                                                                             !< fraction of current time interval
     l = 0, &                                                                                        !< current load case
@@ -76,30 +80,33 @@ program DAMASK_grid
     maxCutBack, &                                                                                   !< max number of cut backs
     stagItMax                                                                                       !< max number of field level staggered iterations
   character(len=pStringLen) :: &
-    incInfo, &
+    incInfo
-    loadcase_string
 
   type(tLoadCase), allocatable, dimension(:) :: loadCases                                           !< array of all load cases
   type(tSolutionState), allocatable, dimension(:) :: solres
-  procedure(grid_mech_spectral_basic_init), pointer :: &
+  procedure(grid_mechanical_spectral_basic_init), pointer :: &
-    mech_init
+    mechanical_init
-  procedure(grid_mech_spectral_basic_forward), pointer :: &
+  procedure(grid_mechanical_spectral_basic_forward), pointer :: &
-    mech_forward
+    mechanical_forward
-  procedure(grid_mech_spectral_basic_solution), pointer :: &
+  procedure(grid_mechanical_spectral_basic_solution), pointer :: &
-    mech_solution
+    mechanical_solution
-  procedure(grid_mech_spectral_basic_updateCoords), pointer :: &
+  procedure(grid_mechanical_spectral_basic_updateCoords), pointer :: &
-    mech_updateCoords
+    mechanical_updateCoords
-  procedure(grid_mech_spectral_basic_restartWrite), pointer :: &
+  procedure(grid_mechanical_spectral_basic_restartWrite), pointer :: &
-    mech_restartWrite
+    mechanical_restartWrite
 
   external :: &
     quit
   class (tNode), pointer :: &
     num_grid, &
-    debug_grid, &                                                                                   ! pointer to grid debug options
     config_load, &
     load_steps, &
     load_step, &
+    solver, &
+    initial_conditions, &
+    ic_thermal, &
+    thermal, &
+    step_bc, &
     step_mech, &
     step_discretization, &
     step_deformation, &
@@ -109,17 +116,11 @@ program DAMASK_grid
 ! init DAMASK (all modules)
 
   call CPFEM_initAll
-  print'(/,a)',   ' <<<+-  DAMASK_spectral init  -+>>>'; flush(IO_STDOUT)
+  print'(/,a)',   ' <<<+-  DAMASK_grid init  -+>>>'; flush(IO_STDOUT)
 
   print*, 'Shanthraj et al., Handbook of Mechanics of Materials, 2019'
   print*, 'https://doi.org/10.1007/978-981-10-6855-3_80'
 
-!--------------------------------------------------------------------------------------------------
-! initialize field solver information
-  nActiveFields = 1
-  if (any(thermal_type  == THERMAL_conduction_ID  )) nActiveFields = nActiveFields + 1
-  if (any(damage_type   == DAMAGE_nonlocal_ID     )) nActiveFields = nActiveFields + 1
-  allocate(solres(nActiveFields))
 
 !-------------------------------------------------------------------------------------------------
 ! reading field paramters from numerics file and do sanity checks
@@ -130,62 +131,69 @@ program DAMASK_grid
   if (stagItMax < 0)    call IO_error(301,ext_msg='maxStaggeredIter')
   if (maxCutBack < 0)   call IO_error(301,ext_msg='maxCutBack')
 
+  config_load => YAML_parse_file(trim(interface_loadFile))
+  solver => config_load%get('solver')
+
 !--------------------------------------------------------------------------------------------------
 ! assign mechanics solver depending on selected type
 
-  debug_grid => config_debug%get('grid',defaultVal=emptyList)
+  nActiveFields = 1
-  select case (trim(num_grid%get_asString('solver', defaultVal = 'Basic')))
+  select case (solver%get_asString('mechanical'))
-    case ('Basic')
+    case ('spectral_basic')
-      mech_init         => grid_mech_spectral_basic_init
+      mechanical_init         => grid_mechanical_spectral_basic_init
-      mech_forward      => grid_mech_spectral_basic_forward
+      mechanical_forward      => grid_mechanical_spectral_basic_forward
-      mech_solution     => grid_mech_spectral_basic_solution
+      mechanical_solution     => grid_mechanical_spectral_basic_solution
-      mech_updateCoords => grid_mech_spectral_basic_updateCoords
+      mechanical_updateCoords => grid_mechanical_spectral_basic_updateCoords
-      mech_restartWrite => grid_mech_spectral_basic_restartWrite
+      mechanical_restartWrite => grid_mechanical_spectral_basic_restartWrite
 
-    case ('Polarisation')
+    case ('spectral_polarization')
-      mech_init         => grid_mech_spectral_polarisation_init
+      mechanical_init         => grid_mechanical_spectral_polarisation_init
-      mech_forward      => grid_mech_spectral_polarisation_forward
+      mechanical_forward      => grid_mechanical_spectral_polarisation_forward
-      mech_solution     => grid_mech_spectral_polarisation_solution
+      mechanical_solution     => grid_mechanical_spectral_polarisation_solution
-      mech_updateCoords => grid_mech_spectral_polarisation_updateCoords
+      mechanical_updateCoords => grid_mechanical_spectral_polarisation_updateCoords
-      mech_restartWrite => grid_mech_spectral_polarisation_restartWrite
+      mechanical_restartWrite => grid_mechanical_spectral_polarisation_restartWrite
 
     case ('FEM')
-      mech_init         => grid_mech_FEM_init
+      mechanical_init         => grid_mechanical_FEM_init
-      mech_forward      => grid_mech_FEM_forward
+      mechanical_forward      => grid_mechanical_FEM_forward
-      mech_solution     => grid_mech_FEM_solution
+      mechanical_solution     => grid_mechanical_FEM_solution
-      mech_updateCoords => grid_mech_FEM_updateCoords
+      mechanical_updateCoords => grid_mechanical_FEM_updateCoords
-      mech_restartWrite => grid_mech_FEM_restartWrite
+      mechanical_restartWrite => grid_mechanical_FEM_restartWrite
 
     case default
-      call IO_error(error_ID = 891, ext_msg = trim(num_grid%get_asString('solver')))
+      call IO_error(error_ID = 891, ext_msg = trim(solver%get_asString('mechanical')))
 
   end select
 
+!--------------------------------------------------------------------------------------------------
+! initialize field solver information
+  if (solver%get_asString('thermal',defaultVal = 'n/a') == 'spectral') nActiveFields = nActiveFields + 1
+  if (solver%get_asString('damage', defaultVal = 'n/a') == 'spectral') nActiveFields = nActiveFields + 1
+
+  allocate(solres(nActiveFields))
+  allocate(    ID(nActiveFields))
+
+  field = 1
+  ID(field) = FIELD_MECH_ID                                                                         ! mechanical active by default
+  thermalActive: if (solver%get_asString('thermal',defaultVal = 'n/a') == 'spectral') then
+    field = field + 1
+    ID(field) = FIELD_THERMAL_ID
+  endif thermalActive
+  damageActive: if (solver%get_asString('damage',defaultVal = 'n/a') == 'spectral') then
+    field = field + 1
+    ID(field) = FIELD_DAMAGE_ID
+  endif damageActive
+
 
 !--------------------------------------------------------------------------------------------------
-! reading information from load case file and to sanity checks
+  load_steps => config_load%get('loadstep')
-  config_load => YAML_parse_file(trim(interface_loadFile))
-
-  load_steps => config_load%get('step')
   allocate(loadCases(load_steps%length))                                                            ! array of load cases
 
   do l = 1, load_steps%length
 
-    allocate(loadCases(l)%ID(nActiveFields))
-    field = 1
-    loadCases(l)%ID(field) = FIELD_MECH_ID                                                          ! mechanical active by default
-    thermalActive: if (any(thermal_type == THERMAL_conduction_ID)) then
-      field = field + 1
-      loadCases(l)%ID(field) = FIELD_THERMAL_ID
-    endif thermalActive
-    damageActive: if (any(damage_type == DAMAGE_nonlocal_ID)) then
-      field = field + 1
-      loadCases(l)%ID(field) = FIELD_DAMAGE_ID
-    endif damageActive
-
     load_step => load_steps%get(l)
-
+    step_bc   => load_step%get('boundary_conditions')
-    step_mech => load_step%get('mechanics')
+    step_mech => step_bc%get('mechanical')
     loadCases(l)%stress%myType=''
     readMech: do m = 1, step_mech%length
       select case (step_mech%getKey(m))
@@ -222,16 +230,14 @@ program DAMASK_grid
     loadCases(l)%t         = step_discretization%get_asFloat('t')
     loadCases(l)%N         = step_discretization%get_asInt  ('N')
     loadCases(l)%r         = step_discretization%get_asFloat('r',         defaultVal= 1.0_pReal)
-    loadCases(l)%f_out     = step_discretization%get_asInt  ('f_out',     defaultVal=1)
-    loadCases(l)%f_restart = step_discretization%get_asInt  ('f_restart', defaultVal=huge(0))
 
-    loadCases(l)%drop_guessing = (load_step%get_asBool('drop_guessing',defaultVal=.false.) .or. &
+    loadCases(l)%f_restart = load_step%get_asInt('f_restart', defaultVal=huge(0))
-                                                       merge(.false.,.true.,l > 1))
+    loadCases(l)%f_out     = load_step%get_asInt('f_out',     defaultVal=1)
+    loadCases(l)%estimate_rate = (load_step%get_asBool('estimate_rate',defaultVal=.true.) .and. l>1)
 
     reportAndCheck: if (worldrank == 0) then
-      write (loadcase_string, '(i0)' ) l
       print'(/,a,i0)', ' load case: ', l
-      print*, ' drop_guessing:', loadCases(l)%drop_guessing
+      print*, ' estimate_rate:', loadCases(l)%estimate_rate
       if (loadCases(l)%deformation%myType == 'L') then
         do j = 1, 3
           if (any(loadCases(l)%deformation%mask(j,1:3) .eqv. .true.) .and. &
@@ -289,7 +295,7 @@ program DAMASK_grid
       if (loadCases(l)%f_restart < huge(0)) &
         print'(a,i0)',   '  f_restart: ', loadCases(l)%f_restart
 
-      if (errorID > 0) call IO_error(error_ID = errorID, ext_msg = loadcase_string)                 ! exit with error message
+      if (errorID > 0) call IO_error(error_ID = errorID, el = l)
 
     endif reportAndCheck
   enddo
@@ -298,12 +304,14 @@ program DAMASK_grid
 ! doing initialization depending on active solvers
   call spectral_Utilities_init
   do field = 1, nActiveFields
-    select case (loadCases(1)%ID(field))
+    select case (ID(field))
       case(FIELD_MECH_ID)
-        call mech_init
+        call mechanical_init
 
       case(FIELD_THERMAL_ID)
-        call grid_thermal_spectral_init
+        initial_conditions => config_load%get('initial_conditions',defaultVal=emptyDict)
+        thermal => initial_conditions%get('thermal',defaultVal=emptyDict)
+        call grid_thermal_spectral_init(thermal%get_asFloat('T',defaultVal = T_0))
 
       case(FIELD_DAMAGE_ID)
         call grid_damage_spectral_init
@@ -331,7 +339,7 @@ program DAMASK_grid
 
   loadCaseLooping: do l = 1, size(loadCases)
     time0 = time                                                                                    ! load case start time
-    guess = .not. loadCases(l)%drop_guessing                                                        ! change of load case? homogeneous guess for the first inc
+    guess = loadCases(l)%estimate_rate                                                              ! change of load case? homogeneous guess for the first inc
 
     incLooping: do inc = 1, loadCases(l)%N
       totalIncsCounter = totalIncsCounter + 1
@@ -374,9 +382,9 @@ program DAMASK_grid
 !--------------------------------------------------------------------------------------------------
 ! forward fields
           do field = 1, nActiveFields
-            select case(loadCases(l)%ID(field))
+            select case(ID(field))
               case(FIELD_MECH_ID)
-                call mech_forward (&
+                call mechanical_forward (&
                         cutBack,guess,timeinc,timeIncOld,remainingLoadCaseTime, &
                         deformation_BC     = loadCases(l)%deformation, &
                         stress_BC          = loadCases(l)%stress, &
@@ -394,9 +402,9 @@ program DAMASK_grid
           stagIterate = .true.
           do while (stagIterate)
             do field = 1, nActiveFields
-              select case(loadCases(l)%ID(field))
+              select case(ID(field))
                 case(FIELD_MECH_ID)
-                  solres(field) = mech_solution(incInfo)
+                  solres(field) = mechanical_solution(incInfo)
                 case(FIELD_THERMAL_ID)
                   solres(field) = grid_thermal_spectral_solution(timeinc)
                 case(FIELD_DAMAGE_ID)
@@ -417,13 +425,13 @@ program DAMASK_grid
 
           if ( (all(solres(:)%converged .and. solres(:)%stagConverged)) &                           ! converged
                .and. .not. solres(1)%termIll) then                                                  ! and acceptable solution found
-            call mech_updateCoords
+            call mechanical_updateCoords
             timeIncOld = timeinc
             cutBack = .false.
             guess = .true.                                                                          ! start guessing after first converged (sub)inc
             if (worldrank == 0) then
               write(statUnit,*) totalIncsCounter, time, cutBackLevel, &
-                                solres%converged, solres%iterationsNeeded
+                                solres(1)%converged, solres(1)%iterationsNeeded
               flush(statUnit)
             endif
           elseif (cutBackLevel < maxCutBack) then                                                   ! further cutbacking tolerated?
@@ -449,15 +457,24 @@ program DAMASK_grid
           print'(/,a,i0,a)', ' increment ', totalIncsCounter, ' NOT converged'
         endif; flush(IO_STDOUT)
 
-        if (mod(inc,loadCases(l)%f_out) == 0) then
+        call MPI_Allreduce(interface_SIGUSR1,signal,1,MPI_LOGICAL,MPI_LOR,PETSC_COMM_WORLD,ierr)
+        if (ierr /= 0) error stop 'MPI error'
+        if (mod(inc,loadCases(l)%f_out) == 0 .or. signal) then
           print'(1/,a)', ' ... writing results to file ......................................'
           flush(IO_STDOUT)
           call CPFEM_results(totalIncsCounter,time)
         endif
-        if (mod(inc,loadCases(l)%f_restart) == 0) then
+        if(signal) call interface_setSIGUSR1(.false.)
-          call mech_restartWrite
+        call MPI_Allreduce(interface_SIGUSR2,signal,1,MPI_LOGICAL,MPI_LOR,PETSC_COMM_WORLD,ierr)
+        if (ierr /= 0) error stop 'MPI error'
+        if (mod(inc,loadCases(l)%f_restart) == 0 .or. signal) then
+          call mechanical_restartWrite
           call CPFEM_restartWrite
         endif
+        if(signal) call interface_setSIGUSR2(.false.)
+        call MPI_Allreduce(interface_SIGTERM,signal,1,MPI_LOGICAL,MPI_LOR,PETSC_COMM_WORLD,ierr)
+        if (ierr /= 0) error stop 'MPI error'
+        if (signal) exit loadCaseLooping
       endif skipping
 
     enddo incLooping

src/grid/discretization_grid.f90

@@ -68,8 +68,11 @@ subroutine discretization_grid_init(restart)
 
   print'(/,a)', ' <<<+-  discretization_grid init  -+>>>'; flush(IO_STDOUT)
 
-  if(worldrank == 0) call readVTR(grid,geomSize,origin,materialAt_global)
+  if(worldrank == 0) then
-
+    call readVTR(grid,geomSize,origin,materialAt_global)
+  else
+    allocate(materialAt_global(0))                                                                  ! needed for IntelMPI
+  endif
 
   call MPI_Bcast(grid,3,MPI_INTEGER,0,PETSC_COMM_WORLD, ierr)
   if (ierr /= 0) error stop 'MPI error'

src/grid/grid_damage_spectral.f90

@@ -15,8 +15,8 @@ module grid_damage_spectral
   use IO
   use spectral_utilities
   use discretization_grid
-  use damage_nonlocal
   use YAML_types
+  use homogenization
   use config
 
   implicit none
@@ -160,7 +160,7 @@ function grid_damage_spectral_solution(timeinc) result(solution)
 
   real(pReal), intent(in) :: &
     timeinc                                                                                         !< increment in time for current solution
-  integer :: i, j, k, cell
+  integer :: i, j, k, ce
   type(tSolutionState) :: solution
   PetscInt  :: devNull
   PetscReal :: phi_min, phi_max, stagNorm, solnNorm
@@ -193,10 +193,10 @@ function grid_damage_spectral_solution(timeinc) result(solution)
 
 !--------------------------------------------------------------------------------------------------
 ! updating damage state
-  cell = 0
+  ce = 0
   do k = 1, grid3;  do j = 1, grid(2);  do i = 1,grid(1)
-    cell = cell + 1
+    ce = ce + 1
-    call damage_nonlocal_putNonLocalDamage(phi_current(i,j,k),1,cell)
+    call damage_nonlocal_putNonLocalDamage(phi_current(i,j,k),ce)
   enddo; enddo; enddo
 
   call VecMin(solution_vec,devNull,phi_min,ierr); CHKERRQ(ierr)
@@ -216,7 +216,7 @@ end function grid_damage_spectral_solution
 subroutine grid_damage_spectral_forward(cutBack)
 
   logical, intent(in) :: cutBack
-  integer                               :: i, j, k, cell
+  integer                               :: i, j, k, ce
   DM :: dm_local
   PetscScalar,  dimension(:,:,:), pointer     :: x_scal
   PetscErrorCode                              :: ierr
@@ -226,14 +226,14 @@ subroutine grid_damage_spectral_forward(cutBack)
     phi_stagInc = phi_lastInc
 !--------------------------------------------------------------------------------------------------
 ! reverting damage field state
-    cell = 0
+    ce = 0
     call SNESGetDM(damage_snes,dm_local,ierr); CHKERRQ(ierr)
     call DMDAVecGetArrayF90(dm_local,solution_vec,x_scal,ierr); CHKERRQ(ierr)                       !< get the data out of PETSc to work with
     x_scal(xstart:xend,ystart:yend,zstart:zend) = phi_current
     call DMDAVecRestoreArrayF90(dm_local,solution_vec,x_scal,ierr); CHKERRQ(ierr)
     do k = 1, grid3;  do j = 1, grid(2);  do i = 1,grid(1)
-      cell = cell + 1                                                                           
+      ce = ce + 1
-      call damage_nonlocal_putNonLocalDamage(phi_current(i,j,k),1,cell)
+      call damage_nonlocal_putNonLocalDamage(phi_current(i,j,k),ce)
     enddo; enddo; enddo
   else
     phi_lastInc = phi_current
@@ -258,7 +258,7 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
     f_scal
   PetscObject :: dummy
   PetscErrorCode :: ierr
-  integer :: i, j, k, cell
+  integer :: i, j, k, ce
   real(pReal)   :: phiDot, dPhiDot_dPhi, mobility
 
   phi_current = x_scal
@@ -269,20 +269,20 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
   call utilities_FFTscalarForward
   call utilities_fourierScalarGradient                                                              !< calculate gradient of damage field
   call utilities_FFTvectorBackward
-  cell = 0
+  ce = 0
   do k = 1, grid3;  do j = 1, grid(2);  do i = 1,grid(1)
-    cell = cell + 1
+    ce = ce + 1
-    vectorField_real(1:3,i,j,k) = matmul(damage_nonlocal_getDiffusion(1,cell) - K_ref, &
+    vectorField_real(1:3,i,j,k) = matmul(damage_nonlocal_getDiffusion(ce) - K_ref, &
                                          vectorField_real(1:3,i,j,k))
   enddo; enddo; enddo
   call utilities_FFTvectorForward
   call utilities_fourierVectorDivergence                                                            !< calculate damage divergence in fourier field
   call utilities_FFTscalarBackward
-  cell = 0
+  ce = 0
   do k = 1, grid3;  do j = 1, grid(2);  do i = 1,grid(1)
-    cell = cell + 1
+    ce = ce + 1
-    call damage_nonlocal_getSourceAndItsTangent(phiDot, dPhiDot_dPhi, phi_current(i,j,k), 1, cell)
+    call damage_nonlocal_getSourceAndItsTangent(phiDot, dPhiDot_dPhi, phi_current(i,j,k),ce)
-    mobility = damage_nonlocal_getMobility(1,cell)
+    mobility = damage_nonlocal_getMobility(ce)
     scalarField_real(i,j,k) = params%timeinc*(scalarField_real(i,j,k) + phiDot) &
                             + mobility*(phi_lastInc(i,j,k) - phi_current(i,j,k)) &
                             + mu_ref*phi_current(i,j,k)
@@ -310,15 +310,15 @@ end subroutine formResidual
 !--------------------------------------------------------------------------------------------------
 subroutine updateReference
 
-  integer :: i,j,k,cell,ierr
+  integer :: i,j,k,ce,ierr
 
-  cell = 0
+  ce = 0
   K_ref = 0.0_pReal
   mu_ref = 0.0_pReal
   do k = 1, grid3;  do j = 1, grid(2);  do i = 1,grid(1)
-    cell = cell + 1
+    ce = ce + 1
-    K_ref  = K_ref  + damage_nonlocal_getDiffusion(1,cell)
+    K_ref  = K_ref  + damage_nonlocal_getDiffusion(ce)
-    mu_ref = mu_ref + damage_nonlocal_getMobility(1,cell)
+    mu_ref = mu_ref + damage_nonlocal_getMobility(ce)
   enddo; enddo; enddo
   K_ref = K_ref*wgt
   call MPI_Allreduce(MPI_IN_PLACE,K_ref,9,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)

src/grid/grid_mech_FEM.f90

@@ -4,7 +4,7 @@
 !> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
 !> @brief Grid solver for mechanics: FEM
 !--------------------------------------------------------------------------------------------------
-module grid_mech_FEM
+module grid_mechanical_FEM
 #include <petsc/finclude/petscsnes.h>
 #include <petsc/finclude/petscdmda.h>
   use PETScdmda
@@ -45,8 +45,8 @@ module grid_mech_FEM
 
 !--------------------------------------------------------------------------------------------------
 ! PETSc data
-  DM   :: mech_grid
+  DM   :: mechanical_grid
-  SNES :: mech_snes
+  SNES :: mechanical_snes
   Vec  :: solution_current, solution_lastInc, solution_rate
 
 !--------------------------------------------------------------------------------------------------
@@ -79,18 +79,18 @@ module grid_mech_FEM
     totalIter = 0                                                                                   !< total iteration in current increment
 
   public :: &
-    grid_mech_FEM_init, &
+    grid_mechanical_FEM_init, &
-    grid_mech_FEM_solution, &
+    grid_mechanical_FEM_solution, &
-    grid_mech_FEM_forward, &
+    grid_mechanical_FEM_forward, &
-    grid_mech_FEM_updateCoords, &
+    grid_mechanical_FEM_updateCoords, &
-    grid_mech_FEM_restartWrite
+    grid_mechanical_FEM_restartWrite
 
 contains
 
 !--------------------------------------------------------------------------------------------------
 !> @brief allocates all necessary fields and fills them with data, potentially from restart info
 !--------------------------------------------------------------------------------------------------
-subroutine grid_mech_FEM_init
+subroutine grid_mechanical_FEM_init
 
   real(pReal), parameter :: HGCoeff = 0.0e-2_pReal
   real(pReal), parameter, dimension(4,8) :: &
@@ -108,13 +108,11 @@ subroutine grid_mech_FEM_init
     u_current,u_lastInc
   PetscInt, dimension(0:worldsize-1) :: localK
   integer(HID_T) :: fileHandle, groupHandle
-  character(len=pStringLen) :: &
-    fileName
   class(tNode), pointer :: &
     num_grid, &
     debug_grid
 
-  print'(/,a)', ' <<<+-  grid_mech_FEM init  -+>>>'; flush(IO_STDOUT)
+  print'(/,a)', ' <<<+-  grid_mechanical_FEM init  -+>>>'; flush(IO_STDOUT)
 
 !-------------------------------------------------------------------------------------------------
 ! debugging options
@@ -141,8 +139,11 @@ subroutine grid_mech_FEM_init
 
 !--------------------------------------------------------------------------------------------------
 ! set default and user defined options for PETSc
-  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mech_snes_type newtonls -mech_ksp_type fgmres &
+  call PetscOptionsInsertString(PETSC_NULL_OPTIONS, &
-                                &-mech_ksp_max_it 25 -mech_pc_type ml -mech_mg_levels_ksp_type chebyshev',ierr)
+                                '-mechanical_snes_type newtonls -mechanical_ksp_type fgmres &
+                                &-mechanical_ksp_max_it 25 -mechanical_pc_type ml &
+                                &-mechanical_mg_levels_ksp_type chebyshev', &
+                                ierr)
   CHKERRQ(ierr)
   call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
   CHKERRQ(ierr)
@@ -155,8 +156,10 @@ subroutine grid_mech_FEM_init
 
 !--------------------------------------------------------------------------------------------------
 ! initialize solver specific parts of PETSc
-  call SNESCreate(PETSC_COMM_WORLD,mech_snes,ierr); CHKERRQ(ierr)
+  call SNESCreate(PETSC_COMM_WORLD,mechanical_snes,ierr)
-  call SNESSetOptionsPrefix(mech_snes,'mech_',ierr);CHKERRQ(ierr)
+  CHKERRQ(ierr)
+  call SNESSetOptionsPrefix(mechanical_snes,'mechanical_',ierr)
+  CHKERRQ(ierr)
   localK            = 0
   localK(worldrank) = grid3
   call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,PETSC_COMM_WORLD,ierr)
@@ -167,34 +170,44 @@ subroutine grid_mech_FEM_init
          1, 1, worldsize, &
          3, 1, &
          [grid(1)],[grid(2)],localK, &
-         mech_grid,ierr)
+         mechanical_grid,ierr)
   CHKERRQ(ierr)
-  call SNESSetDM(mech_snes,mech_grid,ierr); CHKERRQ(ierr)
+  call SNESSetDM(mechanical_snes,mechanical_grid,ierr)
-  call DMsetFromOptions(mech_grid,ierr); CHKERRQ(ierr)
-  call DMsetUp(mech_grid,ierr); CHKERRQ(ierr)
-  call DMDASetUniformCoordinates(mech_grid,0.0_pReal,geomSize(1),0.0_pReal,geomSize(2),0.0_pReal,geomSize(3),ierr)
   CHKERRQ(ierr)
-  call DMCreateGlobalVector(mech_grid,solution_current,ierr); CHKERRQ(ierr)
+  call DMsetFromOptions(mechanical_grid,ierr)
-  call DMCreateGlobalVector(mech_grid,solution_lastInc,ierr); CHKERRQ(ierr)
-  call DMCreateGlobalVector(mech_grid,solution_rate   ,ierr); CHKERRQ(ierr)
-  call DMSNESSetFunctionLocal(mech_grid,formResidual,PETSC_NULL_SNES,ierr)
   CHKERRQ(ierr)
-  call DMSNESSetJacobianLocal(mech_grid,formJacobian,PETSC_NULL_SNES,ierr)
+  call DMsetUp(mechanical_grid,ierr)
   CHKERRQ(ierr)
-  call SNESSetConvergenceTest(mech_snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr)         ! specify custom convergence check function "_converged"
+  call DMDASetUniformCoordinates(mechanical_grid,0.0_pReal,geomSize(1),0.0_pReal,geomSize(2),0.0_pReal,geomSize(3),ierr)
+  CHKERRQ(ierr)
+  call DMCreateGlobalVector(mechanical_grid,solution_current,ierr)
+  CHKERRQ(ierr)
+  call DMCreateGlobalVector(mechanical_grid,solution_lastInc,ierr)
+  CHKERRQ(ierr)
+  call DMCreateGlobalVector(mechanical_grid,solution_rate   ,ierr)
+  CHKERRQ(ierr)
+  call DMSNESSetFunctionLocal(mechanical_grid,formResidual,PETSC_NULL_SNES,ierr)
+  CHKERRQ(ierr)
+  call DMSNESSetJacobianLocal(mechanical_grid,formJacobian,PETSC_NULL_SNES,ierr)
+  CHKERRQ(ierr)
+  call SNESSetConvergenceTest(mechanical_snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr)         ! specify custom convergence check function "_converged"
+  CHKERRQ(ierr)
+  call SNESSetMaxLinearSolveFailures(mechanical_snes, huge(1), ierr)                                      ! ignore linear solve failures
+  CHKERRQ(ierr)
+  call SNESSetFromOptions(mechanical_snes,ierr)                                                           ! pull it all together with additional cli arguments
   CHKERRQ(ierr)
-  call SNESSetMaxLinearSolveFailures(mech_snes, huge(1), ierr); CHKERRQ(ierr)                       ! ignore linear solve failures
-  call SNESSetFromOptions(mech_snes,ierr); CHKERRQ(ierr)                                            ! pull it all together with additional cli arguments
 
 !--------------------------------------------------------------------------------------------------
 ! init fields
   call VecSet(solution_current,0.0_pReal,ierr);CHKERRQ(ierr)
   call VecSet(solution_lastInc,0.0_pReal,ierr);CHKERRQ(ierr)
   call VecSet(solution_rate   ,0.0_pReal,ierr);CHKERRQ(ierr)
-  call DMDAVecGetArrayF90(mech_grid,solution_current,u_current,ierr); CHKERRQ(ierr)
+  call DMDAVecGetArrayF90(mechanical_grid,solution_current,u_current,ierr)
-  call DMDAVecGetArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr); CHKERRQ(ierr)
+  CHKERRQ(ierr)
+  call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
+  CHKERRQ(ierr)
 
-  call DMDAGetCorners(mech_grid,xstart,ystart,zstart,xend,yend,zend,ierr)                           ! local grid extent
+  call DMDAGetCorners(mechanical_grid,xstart,ystart,zstart,xend,yend,zend,ierr)                           ! local grid extent
   CHKERRQ(ierr)
   xend = xstart+xend-1
   yend = ystart+yend-1
@@ -219,8 +232,7 @@ subroutine grid_mech_FEM_init
   restartRead: if (interface_restartInc > 0) then
     print'(/,a,i0,a)', ' reading restart data of increment ', interface_restartInc, ' from file'
 
-    write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5'
+    fileHandle  = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
-    fileHandle  = HDF5_openFile(fileName)
     groupHandle = HDF5_openGroup(fileHandle,'solver')
 
     call HDF5_read(groupHandle,P_aim,        'P_aim')
@@ -242,9 +254,9 @@ subroutine grid_mech_FEM_init
   call utilities_constitutiveResponse(P_current,P_av,C_volAvg,devNull, &                            ! stress field, stress avg, global average of stiffness and (min+max)/2
                                       F, &                                                          ! target F
                                       0.0_pReal)                                                    ! time increment
-  call DMDAVecRestoreArrayF90(mech_grid,solution_current,u_current,ierr)
+  call DMDAVecRestoreArrayF90(mechanical_grid,solution_current,u_current,ierr)
   CHKERRQ(ierr)
-  call DMDAVecRestoreArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr)
+  call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
   CHKERRQ(ierr)
 
   restartRead2: if (interface_restartInc > 0) then
@@ -257,13 +269,13 @@ subroutine grid_mech_FEM_init
 
   endif restartRead2
 
-end subroutine grid_mech_FEM_init
+end subroutine grid_mechanical_FEM_init
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief solution for the FEM scheme with internal iterations
 !--------------------------------------------------------------------------------------------------
-function grid_mech_FEM_solution(incInfoIn) result(solution)
+function grid_mechanical_FEM_solution(incInfoIn) result(solution)
 
 !--------------------------------------------------------------------------------------------------
 ! input data for solution
@@ -284,11 +296,13 @@ function grid_mech_FEM_solution(incInfoIn) result(solution)
 
 !--------------------------------------------------------------------------------------------------
 ! solve BVP
-  call SNESsolve(mech_snes,PETSC_NULL_VEC,solution_current,ierr); CHKERRQ(ierr)
+  call SNESsolve(mechanical_snes,PETSC_NULL_VEC,solution_current,ierr)
+  CHKERRQ(ierr)
 
 !--------------------------------------------------------------------------------------------------
 ! check convergence
-  call SNESGetConvergedReason(mech_snes,reason,ierr); CHKERRQ(ierr)
+  call SNESGetConvergedReason(mechanical_snes,reason,ierr)
+  CHKERRQ(ierr)
 
   solution%converged = reason > 0
   solution%iterationsNeeded = totalIter
@@ -296,14 +310,14 @@ function grid_mech_FEM_solution(incInfoIn) result(solution)
   terminallyIll = .false.
   P_aim = merge(P_aim,P_av,params%stress_mask)
 
-end function grid_mech_FEM_solution
+end function grid_mechanical_FEM_solution
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief forwarding routine
 !> @details find new boundary conditions and best F estimate for end of current timestep
 !--------------------------------------------------------------------------------------------------
-subroutine grid_mech_FEM_forward(cutBack,guess,Delta_t,Delta_t_old,t_remaining,&
+subroutine grid_mechanical_FEM_forward(cutBack,guess,Delta_t,Delta_t_old,t_remaining,&
                                  deformation_BC,stress_BC,rotation_BC)
 
   logical,                  intent(in) :: &
@@ -323,8 +337,10 @@ subroutine grid_mech_FEM_forward(cutBack,guess,Delta_t,Delta_t_old,t_remaining,&
     u_current,u_lastInc
 
 
-  call DMDAVecGetArrayF90(mech_grid,solution_current,u_current,ierr); CHKERRQ(ierr)
+  call DMDAVecGetArrayF90(mechanical_grid,solution_current,u_current,ierr)
-  call DMDAVecGetArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr); CHKERRQ(ierr)
+  CHKERRQ(ierr)
+  call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
+  CHKERRQ(ierr)
 
   if (cutBack) then
     C_volAvg = C_volAvgLastInc
@@ -371,8 +387,10 @@ subroutine grid_mech_FEM_forward(cutBack,guess,Delta_t,Delta_t_old,t_remaining,&
 
   call VecAXPY(solution_current,Delta_t,solution_rate,ierr); CHKERRQ(ierr)
 
-  call DMDAVecRestoreArrayF90(mech_grid,solution_current,u_current,ierr); CHKERRQ(ierr)
+  call DMDAVecRestoreArrayF90(mechanical_grid,solution_current,u_current,ierr)
-  call DMDAVecRestoreArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr); CHKERRQ(ierr)
+  CHKERRQ(ierr)
+  call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
+  CHKERRQ(ierr)
 
 !--------------------------------------------------------------------------------------------------
 ! set module wide available data
@@ -380,36 +398,37 @@ subroutine grid_mech_FEM_forward(cutBack,guess,Delta_t,Delta_t_old,t_remaining,&
   params%rotation_BC = rotation_BC
   params%timeinc     = Delta_t
 
-end subroutine grid_mech_FEM_forward
+end subroutine grid_mechanical_FEM_forward
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Update coordinates
 !--------------------------------------------------------------------------------------------------
-subroutine grid_mech_FEM_updateCoords
+subroutine grid_mechanical_FEM_updateCoords
 
   call utilities_updateCoords(F)
 
-end subroutine grid_mech_FEM_updateCoords
+end subroutine grid_mechanical_FEM_updateCoords
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Write current solver and constitutive data for restart to file
 !--------------------------------------------------------------------------------------------------
-subroutine grid_mech_FEM_restartWrite
+subroutine grid_mechanical_FEM_restartWrite
 
   PetscErrorCode :: ierr
   integer(HID_T) :: fileHandle, groupHandle
   PetscScalar, dimension(:,:,:,:), pointer :: u_current,u_lastInc
-  character(len=pStringLen) :: fileName
 
-  call DMDAVecGetArrayF90(mech_grid,solution_current,u_current,ierr); CHKERRQ(ierr)
+
-  call DMDAVecGetArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr); CHKERRQ(ierr)
+  call DMDAVecGetArrayF90(mechanical_grid,solution_current,u_current,ierr)
+  CHKERRQ(ierr)
+  call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
+  CHKERRQ(ierr)
 
   print*, 'writing solver data required for restart to file'; flush(IO_STDOUT)
 
-  write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5'
+  fileHandle  = HDF5_openFile(getSolverJobName()//'_restart.hdf5','w')
-  fileHandle  = HDF5_openFile(fileName,'w')
   groupHandle = HDF5_addGroup(fileHandle,'solver')
 
   call HDF5_write(groupHandle,P_aim,        'P_aim')
@@ -427,10 +446,12 @@ subroutine grid_mech_FEM_restartWrite
   call HDF5_closeGroup(groupHandle)
   call HDF5_closeFile(fileHandle)
 
-  call DMDAVecRestoreArrayF90(mech_grid,solution_current,u_current,ierr);CHKERRQ(ierr)
+  call DMDAVecRestoreArrayF90(mechanical_grid,solution_current,u_current,ierr)
-  call DMDAVecRestoreArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr);CHKERRQ(ierr)
+  CHKERRQ(ierr)
+  call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
+  CHKERRQ(ierr)
 
-end subroutine grid_mech_FEM_restartWrite
+end subroutine grid_mechanical_FEM_restartWrite
 
 
 !--------------------------------------------------------------------------------------------------
@@ -498,8 +519,10 @@ subroutine formResidual(da_local,x_local, &
   PetscErrorCode :: ierr
   real(pReal), dimension(3,3,3,3) :: devNull
 
-  call SNESGetNumberFunctionEvals(mech_snes,nfuncs,ierr); CHKERRQ(ierr)
+  call SNESGetNumberFunctionEvals(mechanical_snes,nfuncs,ierr)
-  call SNESGetIterationNumber(mech_snes,PETScIter,ierr); CHKERRQ(ierr)
+  CHKERRQ(ierr)
+  call SNESGetIterationNumber(mechanical_snes,PETScIter,ierr)
+  CHKERRQ(ierr)
 
   if (nfuncs == 0 .and. PETScIter == 0) totalIter = -1                                              ! new increment
 
@@ -679,4 +702,4 @@ subroutine formJacobian(da_local,x_local,Jac_pre,Jac,dummy,ierr)
 
 end subroutine formJacobian
 
-end module grid_mech_FEM
+end module grid_mechanical_FEM

src/grid/grid_mech_spectral_basic.f90

@@ -4,7 +4,7 @@
 !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
 !> @brief Grid solver for mechanics: Spectral basic
 !--------------------------------------------------------------------------------------------------
-module grid_mech_spectral_basic
+module grid_mechanical_spectral_basic
 #include <petsc/finclude/petscsnes.h>
 #include <petsc/finclude/petscdmda.h>
   use PETScdmda
@@ -79,18 +79,18 @@ module grid_mech_spectral_basic
     totalIter = 0                                                                                   !< total iteration in current increment
 
   public :: &
-    grid_mech_spectral_basic_init, &
+    grid_mechanical_spectral_basic_init, &
-    grid_mech_spectral_basic_solution, &
+    grid_mechanical_spectral_basic_solution, &
-    grid_mech_spectral_basic_forward, &
+    grid_mechanical_spectral_basic_forward, &
-    grid_mech_spectral_basic_updateCoords, &
+    grid_mechanical_spectral_basic_updateCoords, &
-    grid_mech_spectral_basic_restartWrite
+    grid_mechanical_spectral_basic_restartWrite
 
 contains
 
 !--------------------------------------------------------------------------------------------------
 !> @brief allocates all necessary fields and fills them with data, potentially from restart info
 !--------------------------------------------------------------------------------------------------
-subroutine grid_mech_spectral_basic_init
+subroutine grid_mechanical_spectral_basic_init
 
   real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P
   PetscErrorCode :: ierr
@@ -99,13 +99,11 @@ subroutine grid_mech_spectral_basic_init
   PetscInt, dimension(0:worldsize-1) :: localK
   integer(HID_T) :: fileHandle, groupHandle
   integer        :: fileUnit
-  character(len=pStringLen) :: &
-    fileName
   class (tNode), pointer :: &
     num_grid, &
     debug_grid
 
-  print'(/,a)', ' <<<+-  grid_mech_spectral_basic init  -+>>>'; flush(IO_STDOUT)
+  print'(/,a)', ' <<<+-  grid_mechanical_spectral_basic init  -+>>>'; flush(IO_STDOUT)
 
   print*, 'Eisenlohr et al., International Journal of Plasticity 46:37–53, 2013'
   print*, 'https://doi.org/10.1016/j.ijplas.2012.09.012'//IO_EOL
@@ -139,7 +137,7 @@ subroutine grid_mech_spectral_basic_init
 
 !--------------------------------------------------------------------------------------------------
 ! set default and user defined options for PETSc
-  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mech_snes_type ngmres',ierr)
+  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type ngmres',ierr)
   CHKERRQ(ierr)
   call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
   CHKERRQ(ierr)
@@ -152,7 +150,7 @@ subroutine grid_mech_spectral_basic_init
 !--------------------------------------------------------------------------------------------------
 ! initialize solver specific parts of PETSc
   call SNESCreate(PETSC_COMM_WORLD,snes,ierr); CHKERRQ(ierr)
-  call SNESSetOptionsPrefix(snes,'mech_',ierr);CHKERRQ(ierr)
+  call SNESSetOptionsPrefix(snes,'mechanical_',ierr);CHKERRQ(ierr)
   localK            = 0
   localK(worldrank) = grid3
   call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,PETSC_COMM_WORLD,ierr)
@@ -182,8 +180,7 @@ subroutine grid_mech_spectral_basic_init
   restartRead: if (interface_restartInc > 0) then
     print'(/,a,i0,a)', ' reading restart data of increment ', interface_restartInc, ' from file'
 
-    write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5'
+    fileHandle  = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
-    fileHandle  = HDF5_openFile(fileName)
     groupHandle = HDF5_openGroup(fileHandle,'solver')
 
     call HDF5_read(groupHandle,P_aim,        'P_aim')
@@ -222,13 +219,13 @@ subroutine grid_mech_spectral_basic_init
   call utilities_updateGamma(C_minMaxAvg)
   call utilities_saveReferenceStiffness
 
-end subroutine grid_mech_spectral_basic_init
+end subroutine grid_mechanical_spectral_basic_init
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief solution for the basic scheme with internal iterations
 !--------------------------------------------------------------------------------------------------
-function grid_mech_spectral_basic_solution(incInfoIn) result(solution)
+function grid_mechanical_spectral_basic_solution(incInfoIn) result(solution)
 
 !--------------------------------------------------------------------------------------------------
 ! input data for solution
@@ -262,14 +259,14 @@ function grid_mech_spectral_basic_solution(incInfoIn) result(solution)
   terminallyIll = .false.
   P_aim = merge(P_aim,P_av,params%stress_mask)
 
-end function grid_mech_spectral_basic_solution
+end function grid_mechanical_spectral_basic_solution
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief forwarding routine
 !> @details find new boundary conditions and best F estimate for end of current timestep
 !--------------------------------------------------------------------------------------------------
-subroutine grid_mech_spectral_basic_forward(cutBack,guess,Delta_t,Delta_t_old,t_remaining,&
+subroutine grid_mechanical_spectral_basic_forward(cutBack,guess,Delta_t,Delta_t_old,t_remaining,&
                                             deformation_BC,stress_BC,rotation_BC)
 
   logical,                  intent(in) :: &
@@ -339,13 +336,13 @@ subroutine grid_mech_spectral_basic_forward(cutBack,guess,Delta_t,Delta_t_old,t_
   params%rotation_BC = rotation_BC
   params%timeinc     = Delta_t
 
-end subroutine grid_mech_spectral_basic_forward
+end subroutine grid_mechanical_spectral_basic_forward
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Update coordinates
 !--------------------------------------------------------------------------------------------------
-subroutine grid_mech_spectral_basic_updateCoords
+subroutine grid_mechanical_spectral_basic_updateCoords
 
   PetscErrorCode :: ierr
   PetscScalar, dimension(:,:,:,:), pointer :: F
@@ -354,25 +351,23 @@ subroutine grid_mech_spectral_basic_updateCoords
   call utilities_updateCoords(F)
   call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
 
-end subroutine grid_mech_spectral_basic_updateCoords
+end subroutine grid_mechanical_spectral_basic_updateCoords
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Write current solver and constitutive data for restart to file
 !--------------------------------------------------------------------------------------------------
-subroutine grid_mech_spectral_basic_restartWrite
+subroutine grid_mechanical_spectral_basic_restartWrite
 
   PetscErrorCode :: ierr
   integer(HID_T) :: fileHandle, groupHandle
   PetscScalar, dimension(:,:,:,:), pointer :: F
-  character(len=pStringLen) :: fileName
 
   call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
 
   print*, 'writing solver data required for restart to file'; flush(IO_STDOUT)
 
-  write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5'
+  fileHandle  = HDF5_openFile(getSolverJobName()//'_restart.hdf5','w')
-  fileHandle  = HDF5_openFile(fileName,'w')
   groupHandle = HDF5_addGroup(fileHandle,'solver')
 
   call HDF5_write(groupHandle,P_aim,        'P_aim')
@@ -393,7 +388,7 @@ subroutine grid_mech_spectral_basic_restartWrite
 
   call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
 
-end subroutine grid_mech_spectral_basic_restartWrite
+end subroutine grid_mechanical_spectral_basic_restartWrite
 
 
 !--------------------------------------------------------------------------------------------------
@@ -506,4 +501,4 @@ subroutine formResidual(in, F, &
 end subroutine formResidual
 
 
-end module grid_mech_spectral_basic
+end module grid_mechanical_spectral_basic

src/grid/grid_mech_spectral_polarisation.f90

@@ -4,7 +4,7 @@
 !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
 !> @brief Grid solver for mechanics: Spectral Polarisation
 !--------------------------------------------------------------------------------------------------
-module grid_mech_spectral_polarisation
+module grid_mechanical_spectral_polarisation
 #include <petsc/finclude/petscsnes.h>
 #include <petsc/finclude/petscdmda.h>
   use PETScdmda
@@ -90,18 +90,18 @@ module grid_mech_spectral_polarisation
     totalIter = 0                                                                                   !< total iteration in current increment
 
   public :: &
-    grid_mech_spectral_polarisation_init, &
+    grid_mechanical_spectral_polarisation_init, &
-    grid_mech_spectral_polarisation_solution, &
+    grid_mechanical_spectral_polarisation_solution, &
-    grid_mech_spectral_polarisation_forward, &
+    grid_mechanical_spectral_polarisation_forward, &
-    grid_mech_spectral_polarisation_updateCoords, &
+    grid_mechanical_spectral_polarisation_updateCoords, &
-    grid_mech_spectral_polarisation_restartWrite
+    grid_mechanical_spectral_polarisation_restartWrite
 
 contains
 
 !--------------------------------------------------------------------------------------------------
 !> @brief allocates all necessary fields and fills them with data, potentially from restart info
 !--------------------------------------------------------------------------------------------------
-subroutine grid_mech_spectral_polarisation_init
+subroutine grid_mechanical_spectral_polarisation_init
 
   real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P
   PetscErrorCode :: ierr
@@ -112,13 +112,11 @@ subroutine grid_mech_spectral_polarisation_init
   PetscInt, dimension(0:worldsize-1) :: localK
   integer(HID_T) :: fileHandle, groupHandle
   integer        :: fileUnit
-  character(len=pStringLen) :: &
-    fileName
   class (tNode), pointer :: &
     num_grid, &
     debug_grid
 
-  print'(/,a)', ' <<<+-  grid_mech_spectral_polarisation init  -+>>>'; flush(IO_STDOUT)
+  print'(/,a)', ' <<<+-  grid_mechanical_spectral_polarization init  -+>>>'; flush(IO_STDOUT)
 
   print*, 'Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
   print*, 'https://doi.org/10.1016/j.ijplas.2014.02.006'
@@ -157,7 +155,7 @@ subroutine grid_mech_spectral_polarisation_init
 
 !--------------------------------------------------------------------------------------------------
 ! set default and user defined options for PETSc
-  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mech_snes_type ngmres',ierr)
+  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type ngmres',ierr)
   CHKERRQ(ierr)
   call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
   CHKERRQ(ierr)
@@ -172,7 +170,7 @@ subroutine grid_mech_spectral_polarisation_init
 !--------------------------------------------------------------------------------------------------
 ! initialize solver specific parts of PETSc
   call SNESCreate(PETSC_COMM_WORLD,snes,ierr); CHKERRQ(ierr)
-  call SNESSetOptionsPrefix(snes,'mech_',ierr);CHKERRQ(ierr)
+  call SNESSetOptionsPrefix(snes,'mechanical_',ierr);CHKERRQ(ierr)
   localK            = 0
   localK(worldrank) = grid3
   call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,PETSC_COMM_WORLD,ierr)
@@ -204,8 +202,7 @@ subroutine grid_mech_spectral_polarisation_init
   restartRead: if (interface_restartInc > 0) then
     print'(/,a,i0,a)', ' reading restart data of increment ', interface_restartInc, ' from file'
 
-    write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5'
+    fileHandle  = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
-    fileHandle  = HDF5_openFile(fileName)
     groupHandle = HDF5_openGroup(fileHandle,'solver')
 
     call HDF5_read(groupHandle,P_aim,        'P_aim')
@@ -250,13 +247,13 @@ subroutine grid_mech_spectral_polarisation_init
   C_scale = C_minMaxAvg
   S_scale = math_invSym3333(C_minMaxAvg)
 
-end subroutine grid_mech_spectral_polarisation_init
+end subroutine grid_mechanical_spectral_polarisation_init
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief solution for the Polarisation scheme with internal iterations
 !--------------------------------------------------------------------------------------------------
-function grid_mech_spectral_polarisation_solution(incInfoIn) result(solution)
+function grid_mechanical_spectral_polarisation_solution(incInfoIn) result(solution)
 
 !--------------------------------------------------------------------------------------------------
 ! input data for solution
@@ -294,14 +291,14 @@ function grid_mech_spectral_polarisation_solution(incInfoIn) result(solution)
   terminallyIll = .false.
   P_aim = merge(P_aim,P_av,params%stress_mask)
 
-end function grid_mech_spectral_polarisation_solution
+end function grid_mechanical_spectral_polarisation_solution
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief forwarding routine
 !> @details find new boundary conditions and best F estimate for end of current timestep
 !--------------------------------------------------------------------------------------------------
-subroutine grid_mech_spectral_polarisation_forward(cutBack,guess,Delta_t,Delta_t_old,t_remaining,&
+subroutine grid_mechanical_spectral_polarisation_forward(cutBack,guess,Delta_t,Delta_t_old,t_remaining,&
                                                    deformation_BC,stress_BC,rotation_BC)
 
   logical,                  intent(in) :: &
@@ -393,13 +390,13 @@ subroutine grid_mech_spectral_polarisation_forward(cutBack,guess,Delta_t,Delta_t
   params%rotation_BC = rotation_BC
   params%timeinc     = Delta_t
 
-end subroutine grid_mech_spectral_polarisation_forward
+end subroutine grid_mechanical_spectral_polarisation_forward
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Update coordinates
 !--------------------------------------------------------------------------------------------------
-subroutine grid_mech_spectral_polarisation_updateCoords
+subroutine grid_mechanical_spectral_polarisation_updateCoords
 
   PetscErrorCode :: ierr
   PetscScalar, dimension(:,:,:,:), pointer :: FandF_tau
@@ -408,18 +405,17 @@ subroutine grid_mech_spectral_polarisation_updateCoords
   call utilities_updateCoords(FandF_tau(0:8,:,:,:))
   call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
 
-end subroutine grid_mech_spectral_polarisation_updateCoords
+end subroutine grid_mechanical_spectral_polarisation_updateCoords
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Write current solver and constitutive data for restart to file
 !--------------------------------------------------------------------------------------------------
-subroutine grid_mech_spectral_polarisation_restartWrite
+subroutine grid_mechanical_spectral_polarisation_restartWrite
 
   PetscErrorCode :: ierr
   integer(HID_T) :: fileHandle, groupHandle
   PetscScalar, dimension(:,:,:,:), pointer :: FandF_tau, F, F_tau
-  character(len=pStringLen) :: fileName
 
   call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
   F     => FandF_tau(0: 8,:,:,:)
@@ -427,8 +423,7 @@ subroutine grid_mech_spectral_polarisation_restartWrite
 
   print*, 'writing solver data required for restart to file'; flush(IO_STDOUT)
 
-  write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5'
+  fileHandle  = HDF5_openFile(getSolverJobName()//'_restart.hdf5','w')
-  fileHandle  = HDF5_openFile(fileName,'w')
   groupHandle = HDF5_addGroup(fileHandle,'solver')
 
   call HDF5_write(groupHandle,F_aim,        'P_aim')
@@ -450,7 +445,7 @@ subroutine grid_mech_spectral_polarisation_restartWrite
 
   call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
 
-end subroutine grid_mech_spectral_polarisation_restartWrite
+end subroutine grid_mechanical_spectral_polarisation_restartWrite
 
 
 !--------------------------------------------------------------------------------------------------
@@ -618,4 +613,4 @@ subroutine formResidual(in, FandF_tau, &
 
 end subroutine formResidual
 
-end module grid_mech_spectral_polarisation
+end module grid_mechanical_spectral_polarisation

src/grid/grid_thermal_spectral.f90

@@ -15,7 +15,7 @@ module grid_thermal_spectral
   use IO
   use spectral_utilities
   use discretization_grid
-  use thermal_conduction
+  use homogenization
   use YAML_types
   use config
   use material
@@ -61,10 +61,12 @@ contains
 !> @brief allocates all neccessary fields and fills them with data
 ! ToDo: Restart not implemented
 !--------------------------------------------------------------------------------------------------
-subroutine grid_thermal_spectral_init
+subroutine grid_thermal_spectral_init(T_0)
+
+  real(pReal), intent(in) :: T_0
 
   PetscInt, dimension(0:worldsize-1) :: localK
-  integer :: i, j, k, cell
+  integer :: i, j, k, ce
   DM :: thermal_grid
   PetscScalar,  dimension(:,:,:), pointer :: x_scal
   PetscErrorCode :: ierr
@@ -128,12 +130,13 @@ subroutine grid_thermal_spectral_init
   allocate(T_current(grid(1),grid(2),grid3), source=0.0_pReal)
   allocate(T_lastInc(grid(1),grid(2),grid3), source=0.0_pReal)
   allocate(T_stagInc(grid(1),grid(2),grid3), source=0.0_pReal)
-  cell = 0
+  ce = 0
   do k = 1, grid3; do j = 1, grid(2); do i = 1,grid(1)
-    cell = cell + 1
+    ce = ce + 1
-    T_current(i,j,k) = temperature(material_homogenizationAt(cell))%p(material_homogenizationMemberAt(1,cell))
+    T_current(i,j,k) = T_0
     T_lastInc(i,j,k) = T_current(i,j,k)
     T_stagInc(i,j,k) = T_current(i,j,k)
+    call homogenization_thermal_setField(T_0,0.0_pReal,ce)
   enddo; enddo; enddo
   call DMDAVecGetArrayF90(thermal_grid,solution_vec,x_scal,ierr); CHKERRQ(ierr)                     !< get the data out of PETSc to work with
   x_scal(xstart:xend,ystart:yend,zstart:zend) = T_current
@@ -151,7 +154,7 @@ function grid_thermal_spectral_solution(timeinc) result(solution)
 
   real(pReal), intent(in) :: &
     timeinc                                                                                         !< increment in time for current solution
-  integer :: i, j, k, cell
+  integer :: i, j, k, ce
   type(tSolutionState) :: solution
   PetscInt  :: devNull
   PetscReal :: T_min, T_max, stagNorm, solnNorm
@@ -184,12 +187,12 @@ function grid_thermal_spectral_solution(timeinc) result(solution)
 
 !--------------------------------------------------------------------------------------------------
 ! updating thermal state
-  cell = 0
+  ce = 0
   do k = 1, grid3;  do j = 1, grid(2);  do i = 1,grid(1)
-    cell = cell + 1
+    ce = ce + 1
-    call thermal_conduction_putTemperatureAndItsRate(T_current(i,j,k), &
+    call homogenization_thermal_setField(T_current(i,j,k), &
                                                      (T_current(i,j,k)-T_lastInc(i,j,k))/params%timeinc, &
-                                                     1,cell)
+                                                     ce)
   enddo; enddo; enddo
 
   call VecMin(solution_vec,devNull,T_min,ierr); CHKERRQ(ierr)
@@ -209,7 +212,7 @@ end function grid_thermal_spectral_solution
 subroutine grid_thermal_spectral_forward(cutBack)
 
   logical, intent(in) :: cutBack
-  integer :: i, j, k, cell
+  integer :: i, j, k, ce
   DM :: dm_local
   PetscScalar,  dimension(:,:,:), pointer :: x_scal
   PetscErrorCode :: ierr
@@ -220,17 +223,16 @@ subroutine grid_thermal_spectral_forward(cutBack)
 
 !--------------------------------------------------------------------------------------------------
 ! reverting thermal field state
-    cell = 0
+    ce = 0
     call SNESGetDM(thermal_snes,dm_local,ierr); CHKERRQ(ierr)
     call DMDAVecGetArrayF90(dm_local,solution_vec,x_scal,ierr); CHKERRQ(ierr)                       !< get the data out of PETSc to work with
     x_scal(xstart:xend,ystart:yend,zstart:zend) = T_current
     call DMDAVecRestoreArrayF90(dm_local,solution_vec,x_scal,ierr); CHKERRQ(ierr)
     do k = 1, grid3;  do j = 1, grid(2);  do i = 1,grid(1)
-      cell = cell + 1
+      ce = ce + 1
-      call thermal_conduction_putTemperatureAndItsRate(T_current(i,j,k), &
+      call homogenization_thermal_setField(T_current(i,j,k), &
-                                                       (T_current(i,j,k) - &
+                                          (T_current(i,j,k)-T_lastInc(i,j,k))/params%timeinc, &
-                                                        T_lastInc(i,j,k))/params%timeinc, &
+                                                       ce)
-                                                       1,cell)
     enddo; enddo; enddo
   else
     T_lastInc = T_current
@@ -255,8 +257,8 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
     f_scal
   PetscObject :: dummy
   PetscErrorCode :: ierr
-  integer :: i, j, k, cell
+  integer :: i, j, k, ce
-  real(pReal)   :: Tdot, dTdot_dT
+  real(pReal)   :: Tdot
 
   T_current = x_scal
 !--------------------------------------------------------------------------------------------------
@@ -266,22 +268,22 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
   call utilities_FFTscalarForward
   call utilities_fourierScalarGradient                                                              !< calculate gradient of temperature field
   call utilities_FFTvectorBackward
-  cell = 0
+  ce = 0
   do k = 1, grid3;  do j = 1, grid(2);  do i = 1,grid(1)
-    cell = cell + 1
+    ce = ce + 1
-    vectorField_real(1:3,i,j,k) = matmul(thermal_conduction_getConductivity(1,cell) - K_ref, &
+    vectorField_real(1:3,i,j,k) = matmul(thermal_conduction_getConductivity(ce) - K_ref, &
                                          vectorField_real(1:3,i,j,k))
   enddo; enddo; enddo
   call utilities_FFTvectorForward
   call utilities_fourierVectorDivergence                                                            !< calculate temperature divergence in fourier field
   call utilities_FFTscalarBackward
-  cell = 0
+  ce = 0
   do k = 1, grid3;  do j = 1, grid(2);  do i = 1,grid(1)
-    cell = cell + 1
+    ce = ce + 1
-    call thermal_conduction_getSourceAndItsTangent(Tdot, dTdot_dT, T_current(i,j,k), 1, cell)
+    call thermal_conduction_getSource(Tdot,1,ce)
     scalarField_real(i,j,k) = params%timeinc*(scalarField_real(i,j,k) + Tdot) &
-                            + thermal_conduction_getMassDensity (1,cell)* &
+                            + thermal_conduction_getMassDensity (ce)* &
-                              thermal_conduction_getSpecificHeat(1,cell)*(T_lastInc(i,j,k)  - &
+                              thermal_conduction_getSpecificHeat(ce)*(T_lastInc(i,j,k)  - &
                                                                           T_current(i,j,k))&
                             + mu_ref*T_current(i,j,k)
   enddo; enddo; enddo
@@ -304,15 +306,15 @@ end subroutine formResidual
 !--------------------------------------------------------------------------------------------------
 subroutine updateReference
 
-  integer :: i,j,k,cell,ierr
+  integer :: i,j,k,ce,ierr
 
-  cell = 0
+  ce = 0
   K_ref = 0.0_pReal
   mu_ref = 0.0_pReal
   do k = 1, grid3;  do j = 1, grid(2);  do i = 1,grid(1)
-    cell = cell + 1
+    ce = ce + 1
-    K_ref  = K_ref  + thermal_conduction_getConductivity(1,cell)
+    K_ref  = K_ref  + thermal_conduction_getConductivity(ce)
-    mu_ref = mu_ref + thermal_conduction_getMassDensity(1,cell)* thermal_conduction_getSpecificHeat(1,cell)
+    mu_ref = mu_ref + thermal_conduction_getMassDensity(ce)* thermal_conduction_getSpecificHeat(ce)
   enddo; enddo; enddo
   K_ref = K_ref*wgt
   call MPI_Allreduce(MPI_IN_PLACE,K_ref,9,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)

src/homogenization.f90

@@ -10,17 +10,47 @@ module homogenization
   use config
   use math
   use material
-  use constitutive
+  use phase
   use discretization
-  use thermal_isothermal
+  use HDF5_utilities
-  use thermal_conduction
-  use damage_none
-  use damage_nonlocal
   use results
+  use lattice
 
   implicit none
   private
 
+
+  enum, bind(c); enumerator :: &
+    THERMAL_ISOTHERMAL_ID, &
+    THERMAL_CONDUCTION_ID, &
+    DAMAGE_NONE_ID, &
+    DAMAGE_NONLOCAL_ID, &
+    HOMOGENIZATION_UNDEFINED_ID, &
+    HOMOGENIZATION_NONE_ID, &
+    HOMOGENIZATION_ISOSTRAIN_ID, &
+    HOMOGENIZATION_RGC_ID
+  end enum
+
+    type(tState),        allocatable, dimension(:), public :: &
+    homogState, &
+    damageState_h
+
+  integer(kind(THERMAL_isothermal_ID)),       dimension(:),   allocatable :: &
+    thermal_type                                                                                    !< thermal transport model
+  integer(kind(DAMAGE_none_ID)),              dimension(:),   allocatable :: &
+    damage_type                                                                                     !< nonlocal damage model
+  integer(kind(HOMOGENIZATION_undefined_ID)), dimension(:),   allocatable :: &
+    homogenization_type                                                                             !< type of each homogenization
+
+  type, private :: tNumerics_damage
+    real(pReal) :: &
+    charLength                                                                                      !< characteristic length scale for gradient problems
+  end type tNumerics_damage
+
+  type(tNumerics_damage), private :: &
+    num_damage
+
+
   logical, public :: &
     terminallyIll = .false.                                                                         !< at least one material point is terminally ill
 
@@ -39,10 +69,6 @@ module homogenization
   type :: tNumerics
     integer :: &
       nMPstate                                                                                      !< materialpoint state loop limit
-    real(pReal) :: &
-      subStepMinHomog, &                                                                            !< minimum (relative) size of sub-step allowed during cutback in homogenization
-      subStepSizeHomog, &                                                                           !< size of first substep when cutback in homogenization
-      stepIncreaseHomog                                                                             !< increase of next substep size when previous substep converged in homogenization
   end type tNumerics
 
   type(tNumerics) :: num
@@ -50,48 +76,143 @@ module homogenization
 !--------------------------------------------------------------------------------------------------
   interface
 
-    module subroutine mech_init(num_homog)
+    module subroutine mechanical_init(num_homog)
       class(tNode), pointer, intent(in) :: &
         num_homog                                                                                   !< pointer to mechanical homogenization numerics data
-    end subroutine mech_init
+    end subroutine mechanical_init
 
-    module subroutine mech_partition(subF,ip,el)
+    module subroutine thermal_init
+    end subroutine thermal_init
+
+    module subroutine damage_init
+    end subroutine damage_init
+
+    module subroutine mechanical_partition(subF,ce)
       real(pReal), intent(in), dimension(3,3) :: &
         subF
       integer,     intent(in) :: &
-        ip, &                                                                                       !< integration point
+        ce
-        el                                                                                          !< element number
+    end subroutine mechanical_partition
-    end subroutine mech_partition
 
-    module subroutine mech_homogenize(ip,el)
+    module subroutine thermal_partition(ce)
+      integer,     intent(in) :: ce
+    end subroutine thermal_partition
+
+    module subroutine damage_partition(ce)
+      integer,     intent(in) :: ce
+    end subroutine damage_partition
+
+    module subroutine thermal_homogenize(ip,el)
+      integer, intent(in) :: ip,el
+    end subroutine thermal_homogenize
+
+    module subroutine mechanical_homogenize(dt,ce)
+     real(pReal), intent(in) :: dt
      integer, intent(in) :: &
-       ip, &                                                                                        !< integration point
+       ce                                                                                           !< cell
-       el                                                                                           !< element number
+    end subroutine mechanical_homogenize
-    end subroutine mech_homogenize
 
-    module subroutine mech_results(group_base,h)
+    module subroutine mechanical_results(group_base,ho)
       character(len=*), intent(in) :: group_base
-      integer, intent(in)          :: h
+      integer, intent(in)          :: ho
-    end subroutine mech_results
+    end subroutine mechanical_results
 
-    module function mech_updateState(subdt,subF,ip,el) result(doneAndHappy)
+    module function mechanical_updateState(subdt,subF,ce) result(doneAndHappy)
       real(pReal), intent(in) :: &
         subdt                                                                                       !< current time step
       real(pReal), intent(in), dimension(3,3) :: &
         subF
       integer,     intent(in) :: &
-        ip, &                                                                                           !< integration point
+        ce                                                                                          !< cell
-        el                                                                                              !< element number
       logical, dimension(2) :: doneAndHappy
-    end function mech_updateState
+    end function mechanical_updateState
+
+
+    module function thermal_conduction_getConductivity(ce) result(K)
+      integer, intent(in) :: ce
+      real(pReal), dimension(3,3) :: K
+    end function thermal_conduction_getConductivity
+
+    module function thermal_conduction_getSpecificHeat(ce) result(c_P)
+      integer, intent(in) :: ce
+      real(pReal) :: c_P
+    end function thermal_conduction_getSpecificHeat
+
+    module function thermal_conduction_getMassDensity(ce) result(rho)
+      integer, intent(in) :: ce
+      real(pReal) :: rho
+    end function thermal_conduction_getMassDensity
+
+    module subroutine homogenization_thermal_setField(T,dot_T, ce)
+      integer, intent(in) :: ce
+      real(pReal),   intent(in) :: T, dot_T
+    end subroutine homogenization_thermal_setField
+
+    module subroutine thermal_conduction_results(ho,group)
+      integer,          intent(in) :: ho
+      character(len=*), intent(in) :: group
+    end subroutine thermal_conduction_results
+
+    module function homogenization_thermal_T(ce) result(T)
+      integer, intent(in) :: ce
+      real(pReal) :: T
+    end function homogenization_thermal_T
+
+    module subroutine thermal_conduction_getSource(Tdot, ip, el)
+      integer, intent(in) :: &
+        ip, &
+        el
+      real(pReal), intent(out) :: Tdot
+    end subroutine thermal_conduction_getSource
+
+    module function damage_nonlocal_getMobility(ce) result(M)
+      integer, intent(in) :: ce
+      real(pReal) :: M
+    end function damage_nonlocal_getMobility
+
+    module subroutine damage_nonlocal_getSourceAndItsTangent(phiDot, dPhiDot_dPhi, phi, ce)
+      integer, intent(in) :: ce
+      real(pReal),   intent(in) :: &
+        phi
+      real(pReal) :: &
+        phiDot, dPhiDot_dPhi
+    end subroutine damage_nonlocal_getSourceAndItsTangent
+
+    module subroutine damage_nonlocal_putNonLocalDamage(phi,ce)
+      integer, intent(in) :: ce
+      real(pReal),   intent(in) :: &
+        phi
+    end subroutine damage_nonlocal_putNonLocalDamage
+
+    module subroutine damage_nonlocal_results(ho,group)
+      integer,          intent(in) :: ho
+      character(len=*), intent(in) :: group
+    end subroutine damage_nonlocal_results
 
   end interface
 
   public ::  &
     homogenization_init, &
     materialpoint_stressAndItsTangent, &
+    thermal_conduction_getSpecificHeat, &
+    thermal_conduction_getConductivity, &
+    thermal_conduction_getMassDensity, &
+    thermal_conduction_getSource, &
+    damage_nonlocal_getMobility, &
+    damage_nonlocal_getSourceAndItsTangent, &
+    damage_nonlocal_putNonLocalDamage, &
+    homogenization_thermal_setfield, &
+    homogenization_thermal_T, &
     homogenization_forward, &
-    homogenization_results
+    homogenization_results, &
+    homogenization_restartRead, &
+    homogenization_restartWrite, &
+    THERMAL_CONDUCTION_ID, &
+    DAMAGE_NONLOCAL_ID
+
+  public :: &
+    damage_nonlocal_init, &
+    damage_nonlocal_getDiffusion
 
 contains
 
@@ -99,7 +220,7 @@ contains
 !--------------------------------------------------------------------------------------------------
 !> @brief module initialization
 !--------------------------------------------------------------------------------------------------
-subroutine homogenization_init
+subroutine homogenization_init()
 
   class (tNode) , pointer :: &
     num_homog, &
@@ -107,27 +228,21 @@ subroutine homogenization_init
 
   print'(/,a)', ' <<<+-  homogenization init  -+>>>'; flush(IO_STDOUT)
 
+
+  allocate(homogState      (size(material_name_homogenization)))
+  allocate(damageState_h   (size(material_name_homogenization)))
+  call material_parseHomogenization()
+
   num_homog        => config_numerics%get('homogenization',defaultVal=emptyDict)
   num_homogGeneric => num_homog%get('generic',defaultVal=emptyDict)
 
   num%nMPstate  = num_homogGeneric%get_asInt('nMPstate',defaultVal=10)
-  num%subStepMinHomog   = num_homogGeneric%get_asFloat('subStepMin',   defaultVal=1.0e-3_pReal)
-  num%subStepSizeHomog  = num_homogGeneric%get_asFloat('subStepSize',  defaultVal=0.25_pReal)
-  num%stepIncreaseHomog = num_homogGeneric%get_asFloat('stepIncrease', defaultVal=1.5_pReal)
-
   if (num%nMPstate < 1) call IO_error(301,ext_msg='nMPstate')
-  if (num%subStepMinHomog <= 0.0_pReal)   call IO_error(301,ext_msg='subStepMinHomog')
-  if (num%subStepSizeHomog <= 0.0_pReal)  call IO_error(301,ext_msg='subStepSizeHomog')
-  if (num%stepIncreaseHomog <= 0.0_pReal) call IO_error(301,ext_msg='stepIncreaseHomog')
 
-
+  call mechanical_init(num_homog)
-  call mech_init(num_homog)
+  call thermal_init()
-
+  call damage_init()
-  if (any(thermal_type == THERMAL_isothermal_ID)) call thermal_isothermal_init
+  call damage_nonlocal_init()
-  if (any(thermal_type == THERMAL_conduction_ID)) call thermal_conduction_init
-
-  if (any(damage_type == DAMAGE_none_ID))      call damage_none_init
-  if (any(damage_type == DAMAGE_nonlocal_ID))  call damage_nonlocal_init
 
 
 end subroutine homogenization_init
@@ -144,126 +259,96 @@ subroutine materialpoint_stressAndItsTangent(dt,FEsolving_execIP,FEsolving_execE
     NiterationMPstate, &
     ip, &                                                                                            !< integration point number
     el, &                                                                                            !< element number
-    myNgrains, co, ce, ho, me
+    myNgrains, co, ce, ho, me, ph
-  real(pReal) :: &
-    subFrac, &
-    subStep
   logical :: &
     converged
   logical, dimension(2) :: &
     doneAndHappy
 
-
+  !$OMP PARALLEL
-  !$OMP PARALLEL DO PRIVATE(ce,me,ho,myNgrains,NiterationMPstate,subFrac,converged,subStep,doneAndHappy)
+  !$OMP DO PRIVATE(ce,me,ho,myNgrains,NiterationMPstate,converged,doneAndHappy)
   do el = FEsolving_execElem(1),FEsolving_execElem(2)
     ho = material_homogenizationAt(el)
     myNgrains = homogenization_Nconstituents(ho)
     do ip = FEsolving_execIP(1),FEsolving_execIP(2)
-      me = material_homogenizationMemberAt(ip,el)
+      ce = (el-1)*discretization_nIPs + ip
-!--------------------------------------------------------------------------------------------------
+      me = material_homogenizationMemberAt2(ce)
-! initialize restoration points
-      call constitutive_initializeRestorationPoints(ip,el)
 
-      subFrac = 0.0_pReal
+      call phase_restore(ce,.false.) ! wrong name (is more a forward function)
-      converged = .false.                                                                           ! pretend failed step ...
-      subStep = 1.0_pReal/num%subStepSizeHomog                                                      ! ... larger then the requested calculation
 
-      if (homogState(ho)%sizeState > 0) &
+      if(homogState(ho)%sizeState > 0)  homogState(ho)%State(:,me) = homogState(ho)%State0(:,me)
-        homogState(ho)%subState0(:,me) = homogState(ho)%State0(:,me)
+      if(damageState_h(ho)%sizeState > 0) damageState_h(ho)%State(:,me) = damageState_h(ho)%State0(:,me)
-      if (damageState(ho)%sizeState > 0) &
+      call damage_partition(ce)
-        damageState(ho)%subState0(:,me) = damageState(ho)%State0(:,me)
 
-      cutBackLooping: do while (.not. terminallyIll .and. subStep  > num%subStepMinHomog)
+      doneAndHappy = [.false.,.true.]
-
-        if (converged) then
-          subFrac = subFrac + subStep
-          subStep = min(1.0_pReal-subFrac,num%stepIncreaseHomog*subStep)             ! introduce flexibility for step increase/acceleration
-
-          steppingNeeded: if (subStep > num%subStepMinHomog) then
-
-            ! wind forward grain starting point
-            call constitutive_windForward(ip,el)
-
-            if(homogState(ho)%sizeState > 0) &
-              homogState(ho)%subState0(:,me) = homogState(ho)%State(:,me)
-            if(damageState(ho)%sizeState > 0) &
-              damageState(ho)%subState0(:,me) = damageState(ho)%State(:,me)
-
-          endif steppingNeeded
-        elseif ( (myNgrains == 1 .and. subStep <= 1.0 ) .or. &                                   ! single grain already tried internal subStepping in crystallite
-               num%subStepSizeHomog * subStep <=  num%subStepMinHomog ) then                   ! would require too small subStep
-                                                                                                    ! cutback makes no sense
-          if (.not. terminallyIll) &                                                           ! so first signals terminally ill...
-            print*, ' Integration point ', ip,' at element ', el, ' terminally ill'
-          terminallyIll = .true.                                                                  ! ...and kills all others
-        else                                                                                      ! cutback makes sense
-          subStep = num%subStepSizeHomog * subStep                                      ! crystallite had severe trouble, so do a significant cutback
-
-          call constitutive_restore(ip,el,subStep < 1.0_pReal)
-
-          if(homogState(ho)%sizeState > 0) &
-            homogState(ho)%State(:,me) = homogState(ho)%subState0(:,me)
-          if(damageState(ho)%sizeState > 0) &
-            damageState(ho)%State(:,me) = damageState(ho)%subState0(:,me)
-        endif
-
-        if (subStep > num%subStepMinHomog) doneAndHappy = [.false.,.true.]
 
       NiterationMPstate = 0
-        convergenceLooping: do while (.not. terminallyIll &
+      convergenceLooping: do while (.not. (terminallyIll .or. doneAndHappy(1)) &
-                       .and. .not. doneAndHappy(1) &
                                     .and. NiterationMPstate < num%nMPstate)
         NiterationMPstate = NiterationMPstate + 1
 
-!--------------------------------------------------------------------------------------------------
-! deformation partitioning
 
         if (.not. doneAndHappy(1)) then
-            ce = (el-1)*discretization_nIPs + ip
+          call mechanical_partition(homogenization_F(1:3,1:3,ce),ce)
-            call mech_partition(homogenization_F0(1:3,1:3,ce) &
-                                      + (homogenization_F(1:3,1:3,ce)-homogenization_F0(1:3,1:3,ce))&
-                                         *(subStep+subFrac), &
-                                      ip,el)
           converged = .true.
           do co = 1, myNgrains
-              converged = converged .and. crystallite_stress(dt*subStep,co,ip,el)
+            converged = converged .and. crystallite_stress(dt,co,ip,el)
           enddo
 
           if (.not. converged) then
             doneAndHappy = [.true.,.false.]
           else
-              ce = (el-1)*discretization_nIPs + ip
+            doneAndHappy = mechanical_updateState(dt,homogenization_F(1:3,1:3,ce),ce)
-              doneAndHappy = mech_updateState(dt*subStep, &
-                                              homogenization_F0(1:3,1:3,ce) &
-                                              + (homogenization_F(1:3,1:3,ce)-homogenization_F0(1:3,1:3,ce)) &
-                                                     *(subStep+subFrac), &
-                                              ip,el)
             converged = all(doneAndHappy)
           endif
         endif
 
       enddo convergenceLooping
-      enddo cutBackLooping
+      if (.not. converged) then
+        if (.not. terminallyIll) print*, ' Integration point ', ip,' at element ', el, ' terminally ill'
+        terminallyIll = .true.
+      endif
     enddo
   enddo
-  !$OMP END PARALLEL DO
+  !$OMP END DO
 
   if (.not. terminallyIll) then
-    !$OMP PARALLEL DO PRIVATE(ho,myNgrains)
+    !$OMP DO PRIVATE(ho,ph,ce)
+    do el = FEsolving_execElem(1),FEsolving_execElem(2)
+      if (terminallyIll) continue
+      ho = material_homogenizationAt(el)
+      do ip = FEsolving_execIP(1),FEsolving_execIP(2)
+        ce = (el-1)*discretization_nIPs + ip
+        call thermal_partition(ce)
+        do co = 1, homogenization_Nconstituents(ho)
+          ph = material_phaseAt(co,el)
+          if (.not. thermal_stress(dt,ph,material_phaseMemberAt(co,ip,el))) then
+            if (.not. terminallyIll) &                                                           ! so first signals terminally ill...
+              print*, ' Integration point ', ip,' at element ', el, ' terminally ill'
+            terminallyIll = .true.                                                                  ! ...and kills all others
+          endif
+        enddo
+        call thermal_homogenize(ip,el)
+      enddo
+    enddo
+    !$OMP END DO
+
+    !$OMP DO PRIVATE(ho,ce)
     elementLooping3: do el = FEsolving_execElem(1),FEsolving_execElem(2)
       ho = material_homogenizationAt(el)
-      myNgrains = homogenization_Nconstituents(ho)
       IpLooping3: do ip = FEsolving_execIP(1),FEsolving_execIP(2)
-        do co = 1, myNgrains
+        ce = (el-1)*discretization_nIPs + ip
+        do co = 1, homogenization_Nconstituents(ho)
           call crystallite_orientations(co,ip,el)
         enddo
-        call mech_homogenize(ip,el)
+        call mechanical_homogenize(dt,ce)
       enddo IpLooping3
     enddo elementLooping3
-    !$OMP END PARALLEL DO
+    !$OMP END DO
   else
     print'(/,a,/)', ' << HOMOG >> Material Point terminally ill'
   endif
+  !$OMP END PARALLEL
 
 end subroutine materialpoint_stressAndItsTangent
 
@@ -283,7 +368,7 @@ subroutine homogenization_results
     group_base = 'current/homogenization/'//trim(material_name_homogenization(ho))
     call results_closeGroup(results_addGroup(group_base))
 
-    call mech_results(group_base,ho)
+    call mechanical_results(group_base,ho)
 
     group = trim(group_base)//'/damage'
     call results_closeGroup(results_addGroup(group))
@@ -315,9 +400,185 @@ subroutine homogenization_forward
 
   do ho = 1, size(material_name_homogenization)
     homogState (ho)%state0 = homogState (ho)%state
-    damageState(ho)%state0 = damageState(ho)%state
+    if(damageState_h(ho)%sizeState > 0) &
+      damageState_h(ho)%state0 = damageState_h(ho)%state
   enddo
 
 end subroutine homogenization_forward
 
+
+!--------------------------------------------------------------------------------------------------
+!--------------------------------------------------------------------------------------------------
+subroutine homogenization_restartWrite(fileHandle)
+
+  integer(HID_T), intent(in) :: fileHandle
+
+  integer(HID_T), dimension(2) :: groupHandle
+  integer :: ho
+
+
+  groupHandle(1) = HDF5_addGroup(fileHandle,'homogenization')
+
+  do ho = 1, size(material_name_homogenization)
+
+    groupHandle(2) = HDF5_addGroup(groupHandle(1),material_name_homogenization(ho))
+
+    call HDF5_write(groupHandle(2),homogState(ho)%state,'omega') ! ToDo: should be done by mech
+
+    call HDF5_closeGroup(groupHandle(2))
+
+  enddo
+
+  call HDF5_closeGroup(groupHandle(1))
+
+end subroutine homogenization_restartWrite
+
+
+!--------------------------------------------------------------------------------------------------
+!--------------------------------------------------------------------------------------------------
+subroutine homogenization_restartRead(fileHandle)
+
+  integer(HID_T), intent(in) :: fileHandle
+
+  integer(HID_T), dimension(2) :: groupHandle
+  integer :: ho
+
+
+  groupHandle(1) = HDF5_openGroup(fileHandle,'homogenization')
+
+  do ho = 1, size(material_name_homogenization)
+
+    groupHandle(2) = HDF5_openGroup(groupHandle(1),material_name_homogenization(ho))
+
+    call HDF5_read(groupHandle(2),homogState(ho)%state,'omega') ! ToDo: should be done by mech
+
+    call HDF5_closeGroup(groupHandle(2))
+
+  enddo
+
+  call HDF5_closeGroup(groupHandle(1))
+
+end subroutine homogenization_restartRead
+
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief module initialization
+!> @details reads in material parameters, allocates arrays, and does sanity checks
+!--------------------------------------------------------------------------------------------------
+subroutine damage_nonlocal_init
+
+  integer :: Ninstances,Nmaterialpoints,h
+  class(tNode), pointer :: &
+    num_generic, &
+    material_homogenization
+
+  print'(/,a)', ' <<<+-  damage_nonlocal init  -+>>>'; flush(6)
+
+!------------------------------------------------------------------------------------
+! read numerics parameter
+  num_generic => config_numerics%get('generic',defaultVal= emptyDict)
+  num_damage%charLength = num_generic%get_asFloat('charLength',defaultVal=1.0_pReal)
+
+  Ninstances = count(damage_type == DAMAGE_nonlocal_ID)
+
+  material_homogenization => config_material%get('homogenization')
+  do h = 1, material_homogenization%length
+    if (damage_type(h) /= DAMAGE_NONLOCAL_ID) cycle
+
+    Nmaterialpoints = count(material_homogenizationAt == h)
+    damageState_h(h)%sizeState = 1
+    allocate(damageState_h(h)%state0   (1,Nmaterialpoints), source=1.0_pReal)
+    allocate(damageState_h(h)%state    (1,Nmaterialpoints), source=1.0_pReal)
+
+  enddo
+
+end subroutine damage_nonlocal_init
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief returns homogenized non local damage diffusion tensor in reference configuration
+!--------------------------------------------------------------------------------------------------
+function damage_nonlocal_getDiffusion(ce)
+
+  integer, intent(in) :: ce
+  real(pReal), dimension(3,3) :: &
+    damage_nonlocal_getDiffusion
+  integer :: &
+    ho, &
+    co
+
+  ho  = material_homogenizationAt2(ce)
+  damage_nonlocal_getDiffusion = 0.0_pReal
+
+  do co = 1, homogenization_Nconstituents(ho)
+    damage_nonlocal_getDiffusion = damage_nonlocal_getDiffusion + &
+      crystallite_push33ToRef(co,ce,lattice_D(1:3,1:3,material_phaseAt2(co,ce)))
+  enddo
+
+  damage_nonlocal_getDiffusion = &
+    num_damage%charLength**2*damage_nonlocal_getDiffusion/real(homogenization_Nconstituents(ho),pReal)
+
+end function damage_nonlocal_getDiffusion
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief parses the homogenization part from the material configuration
+! ToDo: This should be done in homogenization
+!--------------------------------------------------------------------------------------------------
+subroutine material_parseHomogenization
+
+  class(tNode), pointer :: &
+    material_homogenization, &
+    homog, &
+    homogMech, &
+    homogThermal, &
+    homogDamage
+
+  integer :: h
+
+  material_homogenization => config_material%get('homogenization')
+
+  allocate(homogenization_type(size(material_name_homogenization)), source=HOMOGENIZATION_undefined_ID)
+  allocate(thermal_type(size(material_name_homogenization)),        source=THERMAL_isothermal_ID)
+  allocate(damage_type (size(material_name_homogenization)),        source=DAMAGE_none_ID)
+
+  do h=1, size(material_name_homogenization)
+    homog => material_homogenization%get(h)
+    homogMech => homog%get('mechanics')
+    select case (homogMech%get_asString('type'))
+      case('pass')
+        homogenization_type(h) = HOMOGENIZATION_NONE_ID
+      case('isostrain')
+        homogenization_type(h) = HOMOGENIZATION_ISOSTRAIN_ID
+      case('RGC')
+        homogenization_type(h) = HOMOGENIZATION_RGC_ID
+      case default
+        call IO_error(500,ext_msg=homogMech%get_asString('type'))
+    end select
+
+    if (homog%contains('thermal')) then
+      homogThermal => homog%get('thermal')
+        select case (homogThermal%get_asString('type'))
+          case('pass')
+            thermal_type(h) = THERMAL_conduction_ID
+          case default
+            call IO_error(500,ext_msg=homogThermal%get_asString('type'))
+        end select
+    endif
+
+    if (homog%contains('damage')) then
+      homogDamage => homog%get('damage')
+        select case (homogDamage%get_asString('type'))
+          case('pass')
+            damage_type(h) = DAMAGE_nonlocal_ID
+          case default
+            call IO_error(500,ext_msg=homogDamage%get_asString('type'))
+        end select
+    endif
+  enddo
+
+end subroutine material_parseHomogenization
+
+
 end module homogenization

src/homogenization_damage.f90

@@ -0,0 +1,168 @@
+!--------------------------------------------------------------------------------------------------
+!> @author Martin Diehl, KU Leuven
+!--------------------------------------------------------------------------------------------------
+submodule(homogenization) homogenization_damage
+
+  use lattice
+
+  type :: tDataContainer
+    real(pReal), dimension(:), allocatable :: phi
+  end type tDataContainer
+
+  type(tDataContainer), dimension(:), allocatable :: current
+
+  type :: tParameters
+    character(len=pStringLen), allocatable, dimension(:) :: &
+      output
+  end type tParameters
+
+  type(tparameters),             dimension(:), allocatable :: &
+    param
+
+contains
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Allocate variables and set parameters.
+!--------------------------------------------------------------------------------------------------
+module subroutine damage_init()
+
+  class(tNode), pointer :: &
+    configHomogenizations, &
+    configHomogenization, &
+    configHomogenizationDamage
+  integer :: ho
+
+
+  print'(/,a)', ' <<<+-  homogenization:damage init  -+>>>'
+  print'(/,a)', ' <<<+-  homogenization:damage:isodamage init  -+>>>'
+
+  configHomogenizations => config_material%get('homogenization')
+  allocate(param(configHomogenizations%length))
+  allocate(current(configHomogenizations%length))
+
+  do ho = 1, configHomogenizations%length
+    allocate(current(ho)%phi(count(material_homogenizationAt2==ho)), source=1.0_pReal)
+    configHomogenization => configHomogenizations%get(ho)
+    associate(prm => param(ho))
+      if (configHomogenization%contains('damage')) then
+        configHomogenizationDamage => configHomogenization%get('damage')
+#if defined (__GFORTRAN__)
+        prm%output = output_asStrings(configHomogenizationDamage)
+#else
+        prm%output = configHomogenizationDamage%get_asStrings('output',defaultVal=emptyStringArray)
+#endif
+      else
+        prm%output = emptyStringArray
+      endif
+    end associate
+  enddo
+
+end subroutine damage_init
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Partition temperature onto the individual constituents.
+!--------------------------------------------------------------------------------------------------
+module subroutine damage_partition(ce)
+
+  real(pReal) :: phi
+  integer,     intent(in) :: ce
+
+  integer :: co
+
+
+  if(damageState_h(material_homogenizationAt2(ce))%sizeState < 1) return
+  phi     = damagestate_h(material_homogenizationAt2(ce))%state(1,material_homogenizationMemberAt2(ce))
+  do co = 1, homogenization_Nconstituents(material_homogenizationAt2(ce))
+    call phase_damage_set_phi(phi,co,ce)
+  enddo
+
+end subroutine damage_partition
+
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Returns homogenized nonlocal damage mobility
+!--------------------------------------------------------------------------------------------------
+module function damage_nonlocal_getMobility(ce) result(M)
+
+  integer, intent(in) :: ce
+  integer :: &
+    co
+  real(pReal) :: M
+
+  M = 0.0_pReal
+
+  do co = 1, homogenization_Nconstituents(material_homogenizationAt2(ce))
+    M = M + lattice_M(material_phaseAt2(co,ce))
+  enddo
+
+  M = M/real(homogenization_Nconstituents(material_homogenizationAt2(ce)),pReal)
+
+end function damage_nonlocal_getMobility
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief  calculates homogenized damage driving forces
+!--------------------------------------------------------------------------------------------------
+module subroutine damage_nonlocal_getSourceAndItsTangent(phiDot, dPhiDot_dPhi, phi, ce)
+
+  integer, intent(in) :: ce
+  real(pReal),   intent(in) :: &
+    phi
+  real(pReal) :: &
+    phiDot, dPhiDot_dPhi
+
+  phiDot = 0.0_pReal
+  dPhiDot_dPhi = 0.0_pReal
+
+  call phase_damage_getRateAndItsTangents(phiDot, dPhiDot_dPhi, phi, ce)
+  phiDot = phiDot/real(homogenization_Nconstituents(material_homogenizationAt2(ce)),pReal)
+  dPhiDot_dPhi = dPhiDot_dPhi/real(homogenization_Nconstituents(material_homogenizationAt2(ce)),pReal)
+
+end subroutine damage_nonlocal_getSourceAndItsTangent
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief updated nonlocal damage field with solution from damage phase field PDE
+!--------------------------------------------------------------------------------------------------
+module subroutine damage_nonlocal_putNonLocalDamage(phi,ce)
+
+  integer, intent(in) :: ce
+  real(pReal),   intent(in) :: &
+    phi
+  integer :: &
+    ho, &
+    me
+
+  ho = material_homogenizationAt2(ce)
+  me = material_homogenizationMemberAt2(ce)
+  damagestate_h(ho)%state(1,me) = phi
+
+end subroutine damage_nonlocal_putNonLocalDamage
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief writes results to HDF5 output file
+!--------------------------------------------------------------------------------------------------
+module subroutine damage_nonlocal_results(ho,group)
+
+  integer,          intent(in) :: ho
+  character(len=*), intent(in) :: group
+
+  integer :: o
+
+  associate(prm => param(ho))
+  outputsLoop: do o = 1,size(prm%output)
+    select case(prm%output(o))
+      case ('phi')
+        call results_writeDataset(group,damagestate_h(ho)%state(1,:),prm%output(o),&
+                                  'damage indicator','-')
+    end select
+  enddo outputsLoop
+  end associate
+
+end subroutine damage_nonlocal_results
+
+end submodule homogenization_damage

src/homogenization_mechanical.f90

@@ -2,75 +2,72 @@
 !> @author Martin Diehl, KU Leuven
 !> @brief Partition F and homogenize P/dPdF
 !--------------------------------------------------------------------------------------------------
-submodule(homogenization) homogenization_mech
+submodule(homogenization) mechanical
 
 
   interface
 
-    module subroutine mech_none_init
+    module subroutine mechanical_pass_init
-    end subroutine mech_none_init
+    end subroutine mechanical_pass_init
 
-    module subroutine mech_isostrain_init
+    module subroutine mechanical_isostrain_init
-    end subroutine mech_isostrain_init
+    end subroutine mechanical_isostrain_init
 
-    module subroutine mech_RGC_init(num_homogMech)
+    module subroutine mechanical_RGC_init(num_homogMech)
       class(tNode), pointer, intent(in) :: &
         num_homogMech                                                                               !< pointer to mechanical homogenization numerics data
-    end subroutine mech_RGC_init
+    end subroutine mechanical_RGC_init
 
 
-    module subroutine mech_isostrain_partitionDeformation(F,avgF)
+    module subroutine mechanical_isostrain_partitionDeformation(F,avgF)
       real(pReal),   dimension (:,:,:), intent(out) :: F                                            !< partitioned deformation gradient
       real(pReal),   dimension (3,3),   intent(in)  :: avgF                                         !< average deformation gradient at material point
-    end subroutine mech_isostrain_partitionDeformation
+    end subroutine mechanical_isostrain_partitionDeformation
 
-    module subroutine mech_RGC_partitionDeformation(F,avgF,instance,of)
+    module subroutine mechanical_RGC_partitionDeformation(F,avgF,ce)
       real(pReal),   dimension (:,:,:), intent(out) :: F                                            !< partitioned deformation gradient
       real(pReal),   dimension (3,3),   intent(in)  :: avgF                                         !< average deformation gradient at material point
       integer,                          intent(in)  :: &
-        instance, &
+        ce
-        of
+    end subroutine mechanical_RGC_partitionDeformation
-    end subroutine mech_RGC_partitionDeformation
 
 
-    module subroutine mech_isostrain_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dPdF,instance)
+    module subroutine mechanical_isostrain_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dPdF,ho)
       real(pReal),   dimension (3,3),       intent(out) :: avgP                                     !< average stress at material point
       real(pReal),   dimension (3,3,3,3),   intent(out) :: dAvgPdAvgF                               !< average stiffness at material point
 
       real(pReal),   dimension (:,:,:),     intent(in)  :: P                                        !< partitioned stresses
       real(pReal),   dimension (:,:,:,:,:), intent(in)  :: dPdF                                     !< partitioned stiffnesses
-      integer,                              intent(in)  :: instance
+      integer,                              intent(in)  :: ho
-    end subroutine mech_isostrain_averageStressAndItsTangent
+    end subroutine mechanical_isostrain_averageStressAndItsTangent
 
-    module subroutine mech_RGC_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dPdF,instance)
+    module subroutine mechanical_RGC_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dPdF,ho)
       real(pReal),   dimension (3,3),       intent(out) :: avgP                                     !< average stress at material point
       real(pReal),   dimension (3,3,3,3),   intent(out) :: dAvgPdAvgF                               !< average stiffness at material point
 
       real(pReal),   dimension (:,:,:),     intent(in)  :: P                                        !< partitioned stresses
       real(pReal),   dimension (:,:,:,:,:), intent(in)  :: dPdF                                     !< partitioned stiffnesses
-      integer,                              intent(in)  :: instance
+      integer,                              intent(in)  :: ho
-    end subroutine mech_RGC_averageStressAndItsTangent
+    end subroutine mechanical_RGC_averageStressAndItsTangent
 
 
-    module function mech_RGC_updateState(P,F,F0,avgF,dt,dPdF,ip,el) result(doneAndHappy)
+    module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
       logical, dimension(2) :: doneAndHappy
       real(pReal), dimension(:,:,:),     intent(in)    :: &
         P,&                                                                                         !< partitioned stresses
-        F,&                                                                                         !< partitioned deformation gradients
+        F                                                                                           !< partitioned deformation gradients
-        F0                                                                                          !< partitioned initial deformation gradients
       real(pReal), dimension(:,:,:,:,:), intent(in) :: dPdF                                         !< partitioned stiffnesses
       real(pReal), dimension(3,3),       intent(in) :: avgF                                         !< average F
       real(pReal),                       intent(in) :: dt                                           !< time increment
       integer,                           intent(in) :: &
-        ip, &                                                                                       !< integration point number
+        ce                                                                                          !< cell
-        el                                                                                          !< element number
+    end function mechanical_RGC_updateState
-    end function mech_RGC_updateState
 
 
-    module subroutine mech_RGC_results(instance,group)
+    module subroutine mechanical_RGC_results(ho,group)
-      integer,          intent(in) :: instance                                                      !< homogenization instance
+      integer,          intent(in) :: ho                                                            !< homogenization type
       character(len=*), intent(in) :: group                                                         !< group name in HDF5 file
-    end subroutine mech_RGC_results
+    end subroutine mechanical_RGC_results
 
   end interface
 
@@ -79,7 +76,7 @@ contains
 !--------------------------------------------------------------------------------------------------
 !> @brief Allocate variables and set parameters.
 !--------------------------------------------------------------------------------------------------
-module subroutine mech_init(num_homog)
+module subroutine mechanical_init(num_homog)
 
   class(tNode), pointer, intent(in) :: &
     num_homog
@@ -87,7 +84,7 @@ module subroutine mech_init(num_homog)
   class(tNode), pointer :: &
     num_homogMech
 
-  print'(/,a)',   ' <<<+-  homogenization_mech init  -+>>>'
+  print'(/,a)', ' <<<+-  homogenization:mechanical init  -+>>>'
 
   allocate(homogenization_dPdF(3,3,3,3,discretization_nIPs*discretization_Nelems), source=0.0_pReal)
   homogenization_F0 = spread(math_I3,3,discretization_nIPs*discretization_Nelems)                   ! initialize to identity
@@ -95,150 +92,145 @@ module subroutine mech_init(num_homog)
   allocate(homogenization_P(3,3,discretization_nIPs*discretization_Nelems),        source=0.0_pReal)
 
   num_homogMech => num_homog%get('mech',defaultVal=emptyDict)
-  if (any(homogenization_type == HOMOGENIZATION_NONE_ID))      call mech_none_init
+  if (any(homogenization_type == HOMOGENIZATION_NONE_ID))      call mechanical_pass_init
-  if (any(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID)) call mech_isostrain_init
+  if (any(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID)) call mechanical_isostrain_init
-  if (any(homogenization_type == HOMOGENIZATION_RGC_ID))       call mech_RGC_init(num_homogMech)
+  if (any(homogenization_type == HOMOGENIZATION_RGC_ID))       call mechanical_RGC_init(num_homogMech)
 
-end subroutine mech_init
+end subroutine mechanical_init
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Partition F onto the individual constituents.
 !--------------------------------------------------------------------------------------------------
-module subroutine mech_partition(subF,ip,el)
+module subroutine mechanical_partition(subF,ce)
 
   real(pReal), intent(in), dimension(3,3) :: &
     subF
   integer,     intent(in) :: &
-    ip, &                                                                                           !< integration point
+    ce
-    el                                                                                              !< element number
 
-  chosenHomogenization: select case(homogenization_type(material_homogenizationAt(el)))
+  integer :: co
+  real(pReal), dimension (3,3,homogenization_Nconstituents(material_homogenizationAt2(ce))) :: Fs
+
+
+  chosenHomogenization: select case(homogenization_type(material_homogenizationAt2(ce)))
 
     case (HOMOGENIZATION_NONE_ID) chosenHomogenization
-      crystallite_F(1:3,1:3,1,ip,el) = subF
+      Fs(1:3,1:3,1) = subF
 
     case (HOMOGENIZATION_ISOSTRAIN_ID) chosenHomogenization
-      call mech_isostrain_partitionDeformation(&
+      call mechanical_isostrain_partitionDeformation(Fs,subF)
-                           crystallite_F(1:3,1:3,1:homogenization_Nconstituents(material_homogenizationAt(el)),ip,el), &
-                           subF)
 
     case (HOMOGENIZATION_RGC_ID) chosenHomogenization
-      call mech_RGC_partitionDeformation(&
+      call mechanical_RGC_partitionDeformation(Fs,subF,ce)
-                          crystallite_F(1:3,1:3,1:homogenization_Nconstituents(material_homogenizationAt(el)),ip,el), &
-                          subF,&
-                          ip, &
-                          el)
 
   end select chosenHomogenization
 
-end subroutine mech_partition
+  do co = 1,homogenization_Nconstituents(material_homogenizationAt2(ce))
+    call phase_mechanical_setF(Fs(1:3,1:3,co),co,ce)
+  enddo
+
+
+end subroutine mechanical_partition
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Average P and dPdF from the individual constituents.
 !--------------------------------------------------------------------------------------------------
-module subroutine mech_homogenize(ip,el)
+module subroutine mechanical_homogenize(dt,ce)
 
-  integer, intent(in) :: &
+  real(pReal), intent(in) :: dt
-       ip, &                                                                                        !< integration point
+  integer, intent(in) :: ce
-       el                                                                                           !< element number
+
-  integer :: co,ce
+  integer :: co
-  real(pReal) :: dPdFs(3,3,3,3,homogenization_Nconstituents(material_homogenizationAt(el)))
+  real(pReal) :: dPdFs(3,3,3,3,homogenization_Nconstituents(material_homogenizationAt2(ce)))
+  real(pReal) :: Ps(3,3,homogenization_Nconstituents(material_homogenizationAt2(ce)))
 
 
-  ce = (el-1)* discretization_nIPs + ip
+  chosenHomogenization: select case(homogenization_type(material_homogenizationAt2(ce)))
-  chosenHomogenization: select case(homogenization_type(material_homogenizationAt(el)))
 
     case (HOMOGENIZATION_NONE_ID) chosenHomogenization
-        homogenization_P(1:3,1:3,ce)            = crystallite_P(1:3,1:3,1,ip,el)
+        homogenization_P(1:3,1:3,ce)            = phase_mechanical_getP(1,ce)
-        homogenization_dPdF(1:3,1:3,1:3,1:3,ce) = crystallite_stressTangent(1,ip,el)
+        homogenization_dPdF(1:3,1:3,1:3,1:3,ce) = phase_mechanical_dPdF(dt,1,ce)
 
     case (HOMOGENIZATION_ISOSTRAIN_ID) chosenHomogenization
-      do co = 1, homogenization_Nconstituents(material_homogenizationAt(el))
+      do co = 1, homogenization_Nconstituents(material_homogenizationAt2(ce))
-        dPdFs(:,:,:,:,co) = crystallite_stressTangent(co,ip,el)
+        dPdFs(:,:,:,:,co) = phase_mechanical_dPdF(dt,co,ce)
+        Ps(:,:,co) = phase_mechanical_getP(co,ce)
       enddo
-      call mech_isostrain_averageStressAndItsTangent(&
+      call mechanical_isostrain_averageStressAndItsTangent(&
         homogenization_P(1:3,1:3,ce), &
         homogenization_dPdF(1:3,1:3,1:3,1:3,ce),&
-        crystallite_P(1:3,1:3,1:homogenization_Nconstituents(material_homogenizationAt(el)),ip,el), &
+        Ps,dPdFs, &
-        dPdFs, &
+        material_homogenizationAt2(ce))
-        homogenization_typeInstance(material_homogenizationAt(el)))
 
     case (HOMOGENIZATION_RGC_ID) chosenHomogenization
-      do co = 1, homogenization_Nconstituents(material_homogenizationAt(el))
+      do co = 1, homogenization_Nconstituents(material_homogenizationAt2(ce))
-        dPdFs(:,:,:,:,co) = crystallite_stressTangent(co,ip,el)
+        dPdFs(:,:,:,:,co) = phase_mechanical_dPdF(dt,co,ce)
+        Ps(:,:,co) = phase_mechanical_getP(co,ce)
       enddo
-      call mech_RGC_averageStressAndItsTangent(&
+      call mechanical_RGC_averageStressAndItsTangent(&
         homogenization_P(1:3,1:3,ce), &
         homogenization_dPdF(1:3,1:3,1:3,1:3,ce),&
-        crystallite_P(1:3,1:3,1:homogenization_Nconstituents(material_homogenizationAt(el)),ip,el), &
+        Ps,dPdFs, &
-        dPdFs, &
+        material_homogenizationAt2(ce))
-        homogenization_typeInstance(material_homogenizationAt(el)))
 
   end select chosenHomogenization
 
-end subroutine mech_homogenize
+end subroutine mechanical_homogenize
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief update the internal state of the homogenization scheme and tell whether "done" and
 !> "happy" with result
 !--------------------------------------------------------------------------------------------------
-module function mech_updateState(subdt,subF,ip,el) result(doneAndHappy)
+module function mechanical_updateState(subdt,subF,ce) result(doneAndHappy)
 
   real(pReal), intent(in) :: &
     subdt                                                                                           !< current time step
   real(pReal), intent(in), dimension(3,3) :: &
     subF
   integer,     intent(in) :: &
-    ip, &                                                                                           !< integration point
+    ce
-    el                                                                                              !< element number
   logical, dimension(2) :: doneAndHappy
 
   integer :: co
-  real(pReal) :: dPdFs(3,3,3,3,homogenization_Nconstituents(material_homogenizationAt(el)))
+  real(pReal) :: dPdFs(3,3,3,3,homogenization_Nconstituents(material_homogenizationAt2(ce)))
+  real(pReal) :: Fs(3,3,homogenization_Nconstituents(material_homogenizationAt2(ce)))
+  real(pReal) :: Ps(3,3,homogenization_Nconstituents(material_homogenizationAt2(ce)))
 
 
-  if (homogenization_type(material_homogenizationAt(el)) == HOMOGENIZATION_RGC_ID) then
+  if (homogenization_type(material_homogenizationAt2(ce)) == HOMOGENIZATION_RGC_ID) then
-      do co = 1, homogenization_Nconstituents(material_homogenizationAt(el))
+      do co = 1, homogenization_Nconstituents(material_homogenizationAt2(ce))
-        dPdFs(:,:,:,:,co) = crystallite_stressTangent(co,ip,el)
+        dPdFs(:,:,:,:,co) = phase_mechanical_dPdF(subdt,co,ce)
+        Fs(:,:,co)        = phase_mechanical_getF(co,ce)
+        Ps(:,:,co)        = phase_mechanical_getP(co,ce)
       enddo
-      doneAndHappy = &
+      doneAndHappy = mechanical_RGC_updateState(Ps,Fs,subF,subdt,dPdFs,ce)
-          mech_RGC_updateState(crystallite_P(1:3,1:3,1:homogenization_Nconstituents(material_homogenizationAt(el)),ip,el), &
-                        crystallite_F(1:3,1:3,1:homogenization_Nconstituents(material_homogenizationAt(el)),ip,el), &
-                        crystallite_partitionedF0(1:3,1:3,1:homogenization_Nconstituents(material_homogenizationAt(el)),ip,el),&
-                               subF,&
-                               subdt, &
-                               dPdFs, &
-                               ip, &
-                               el)
   else
     doneAndHappy = .true.
   endif
 
-end function mech_updateState
+end function mechanical_updateState
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Write results to file.
 !--------------------------------------------------------------------------------------------------
-module subroutine mech_results(group_base,h)
+module subroutine mechanical_results(group_base,ho)
-  use material, only: &
-    material_homogenization_type => homogenization_type
 
   character(len=*), intent(in) :: group_base
-  integer, intent(in)          :: h
+  integer, intent(in)          :: ho
 
   character(len=:), allocatable :: group
 
   group = trim(group_base)//'/mech'
   call results_closeGroup(results_addGroup(group))
 
-  select case(material_homogenization_type(h))
+  select case(homogenization_type(ho))
 
     case(HOMOGENIZATION_rgc_ID)
-      call mech_RGC_results(homogenization_typeInstance(h),group)
+      call mechanical_RGC_results(ho,group)
 
   end select
 
@@ -249,7 +241,7 @@ module subroutine mech_results(group_base,h)
   !call results_writeDataset(group,temp,'P',&
   !                          '1st Piola-Kirchhoff stress','Pa')
 
-end subroutine mech_results
+end subroutine mechanical_results
 
 
-end submodule homogenization_mech
+end submodule mechanical

src/homogenization_mechanical_RGC.f90

@@ -6,7 +6,7 @@
 !> @brief Relaxed grain cluster (RGC) homogenization scheme
 !> N_constituents is defined as p x q x r (cluster)
 !--------------------------------------------------------------------------------------------------
-submodule(homogenization:homogenization_mech) homogenization_mech_RGC
+submodule(homogenization:mechanical) RGC
   use rotations
   use lattice
 
@@ -24,9 +24,6 @@ submodule(homogenization:homogenization_mech) homogenization_mech_RGC
   end type tParameters
 
   type :: tRGCstate
-    real(pReal), pointer,     dimension(:) :: &
-      work, &
-      penaltyEnergy
     real(pReal), pointer,     dimension(:,:) :: &
       relaxationVector
   end type tRGCstate
@@ -74,14 +71,13 @@ contains
 !--------------------------------------------------------------------------------------------------
 !> @brief allocates all necessary fields, reads information from material configuration file
 !--------------------------------------------------------------------------------------------------
-module subroutine mech_RGC_init(num_homogMech)
+module subroutine mechanical_RGC_init(num_homogMech)
 
   class(tNode), pointer, intent(in) :: &
     num_homogMech                                                                                   !< pointer to mechanical homogenization numerics data
 
   integer :: &
-    Ninstances, &
+    ho, &
-    h, &
     Nmaterialpoints, &
     sizeState, nIntFaceTot
 
@@ -91,10 +87,9 @@ module subroutine mech_RGC_init(num_homogMech)
     homog, &
     homogMech
 
-  print'(/,a)', ' <<<+-  homogenization_mech_rgc init  -+>>>'
+  print'(/,a)', ' <<<+-  homogenization:mechanical:RGC init  -+>>>'
 
-  Ninstances = count(homogenization_type == HOMOGENIZATION_RGC_ID)
+  print'(a,i2)', ' # instances: ',count(homogenization_type == HOMOGENIZATION_RGC_ID); flush(IO_STDOUT)
-  print'(a,i2)', ' # instances: ',Ninstances; flush(IO_STDOUT)
 
   print*, 'Tjahjanto et al., International Journal of Material Forming 2(1):939–942, 2009'
   print*, 'https://doi.org/10.1007/s12289-009-0619-1'//IO_EOL
@@ -104,10 +99,11 @@ module subroutine mech_RGC_init(num_homogMech)
 
 
 
-  allocate(param(Ninstances))
+  material_homogenization => config_material%get('homogenization')
-  allocate(state(Ninstances))
+  allocate(param(material_homogenization%length))
-  allocate(state0(Ninstances))
+  allocate(state(material_homogenization%length))
-  allocate(dependentState(Ninstances))
+  allocate(state0(material_homogenization%length))
+  allocate(dependentState(material_homogenization%length))
 
   num_RGC => num_homogMech%get('RGC',defaultVal=emptyDict)
 
@@ -140,15 +136,14 @@ module subroutine mech_RGC_init(num_homogMech)
   if (num%volDiscrPow <= 0.0_pReal)  call IO_error(301,ext_msg='volDiscrPw_RGC')
 
 
-  material_homogenization => config_material%get('homogenization')
+  do ho = 1, size(homogenization_type)
-  do h = 1, size(homogenization_type)
+    if (homogenization_type(ho) /= HOMOGENIZATION_RGC_ID) cycle
-    if (homogenization_type(h) /= HOMOGENIZATION_RGC_ID) cycle
+    homog => material_homogenization%get(ho)
-    homog => material_homogenization%get(h)
     homogMech => homog%get('mechanics')
-    associate(prm => param(homogenization_typeInstance(h)), &
+    associate(prm => param(ho), &
-              stt => state(homogenization_typeInstance(h)), &
+              stt => state(ho), &
-              st0 => state0(homogenization_typeInstance(h)), &
+              st0 => state0(ho), &
-              dst => dependentState(homogenization_typeInstance(h)))
+              dst => dependentState(ho))
 
 #if defined (__GFORTRAN__)
     prm%output = output_asStrings(homogMech)
@@ -157,8 +152,8 @@ module subroutine mech_RGC_init(num_homogMech)
 #endif
 
     prm%N_constituents = homogMech%get_asInts('cluster_size',requiredSize=3)
-    if (homogenization_Nconstituents(h) /= product(prm%N_constituents)) &
+    if (homogenization_Nconstituents(ho) /= product(prm%N_constituents)) &
-      call IO_error(211,ext_msg='N_constituents (mech_RGC)')
+      call IO_error(211,ext_msg='N_constituents (mechanical_RGC)')
 
     prm%xi_alpha = homogMech%get_asFloat('xi_alpha')
     prm%c_alpha  = homogMech%get_asFloat('c_alpha')
@@ -166,22 +161,18 @@ module subroutine mech_RGC_init(num_homogMech)
     prm%D_alpha  = homogMech%get_asFloats('D_alpha', requiredSize=3)
     prm%a_g      = homogMech%get_asFloats('a_g',     requiredSize=3)
 
-    Nmaterialpoints = count(material_homogenizationAt == h)
+    Nmaterialpoints = count(material_homogenizationAt == ho)
     nIntFaceTot = 3*(  (prm%N_constituents(1)-1)*prm%N_constituents(2)*prm%N_constituents(3) &
                       + prm%N_constituents(1)*(prm%N_constituents(2)-1)*prm%N_constituents(3) &
                       + prm%N_constituents(1)*prm%N_constituents(2)*(prm%N_constituents(3)-1))
-    sizeState = nIntFaceTot &
+    sizeState = nIntFaceTot
-              + size(['avg constitutive work ','average penalty energy'])
 
-    homogState(h)%sizeState = sizeState
+    homogState(ho)%sizeState = sizeState
-    allocate(homogState(h)%state0   (sizeState,Nmaterialpoints), source=0.0_pReal)
+    allocate(homogState(ho)%state0   (sizeState,Nmaterialpoints), source=0.0_pReal)
-    allocate(homogState(h)%subState0(sizeState,Nmaterialpoints), source=0.0_pReal)
+    allocate(homogState(ho)%state    (sizeState,Nmaterialpoints), source=0.0_pReal)
-    allocate(homogState(h)%state    (sizeState,Nmaterialpoints), source=0.0_pReal)
 
-    stt%relaxationVector   => homogState(h)%state(1:nIntFaceTot,:)
+    stt%relaxationVector   => homogState(ho)%state(1:nIntFaceTot,:)
-    st0%relaxationVector   => homogState(h)%state0(1:nIntFaceTot,:)
+    st0%relaxationVector   => homogState(ho)%state0(1:nIntFaceTot,:)
-    stt%work               => homogState(h)%state(nIntFaceTot+1,:)
-    stt%penaltyEnergy      => homogState(h)%state(nIntFaceTot+2,:)
 
     allocate(dst%volumeDiscrepancy(   Nmaterialpoints), source=0.0_pReal)
     allocate(dst%relaxationRate_avg(  Nmaterialpoints), source=0.0_pReal)
@@ -190,35 +181,36 @@ module subroutine mech_RGC_init(num_homogMech)
 
 !--------------------------------------------------------------------------------------------------
 ! assigning cluster orientations
-    dependentState(homogenization_typeInstance(h))%orientation = spread(eu2om(prm%a_g*inRad),3,Nmaterialpoints)
+    dependentState(ho)%orientation = spread(eu2om(prm%a_g*inRad),3,Nmaterialpoints)
     !dst%orientation = spread(eu2om(prm%a_g*inRad),3,Nmaterialpoints) ifort version 18.0.1 crashes (for whatever reason)
 
     end associate
 
   enddo
 
-end subroutine mech_RGC_init
+end subroutine mechanical_RGC_init
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief partitions the deformation gradient onto the constituents
 !--------------------------------------------------------------------------------------------------
-module subroutine mech_RGC_partitionDeformation(F,avgF,instance,of)
+module subroutine mechanical_RGC_partitionDeformation(F,avgF,ce)
 
   real(pReal),   dimension (:,:,:), intent(out) :: F                                                !< partitioned F  per grain
 
   real(pReal),   dimension (3,3),   intent(in)  :: avgF                                             !< averaged F
   integer,                          intent(in)  :: &
-    instance, &
+    ce
-    of
 
   real(pReal), dimension(3) :: aVect,nVect
   integer,     dimension(4) :: intFace
   integer,     dimension(3) :: iGrain3
-  integer ::  iGrain,iFace,i,j
+  integer ::  iGrain,iFace,i,j,ho,me
 
-  associate(prm => param(instance))
+  associate(prm => param(material_homogenizationAt2(ce)))
  
+  ho = material_homogenizationAt2(ce)
+  me = material_homogenizationMemberAt2(ce)
 !--------------------------------------------------------------------------------------------------
 ! compute the deformation gradient of individual grains due to relaxations
   F = 0.0_pReal
@@ -226,8 +218,8 @@ module subroutine mech_RGC_partitionDeformation(F,avgF,instance,of)
     iGrain3 = grain1to3(iGrain,prm%N_constituents)
     do iFace = 1,6
       intFace = getInterface(iFace,iGrain3)                                                         ! identifying 6 interfaces of each grain
-      aVect = relaxationVector(intFace,instance,of)                                                 ! get the relaxation vectors for each interface from global relaxation vector array
+      aVect = relaxationVector(intFace,ho,me)                                                       ! get the relaxation vectors for each interface from global relaxation vector array
-      nVect = interfaceNormal(intFace,instance,of)
+      nVect = interfaceNormal(intFace,ho,me)
       forall (i=1:3,j=1:3) &
         F(i,j,iGrain) = F(i,j,iGrain) + aVect(i)*nVect(j)                                           ! calculating deformation relaxations due to interface relaxation
     enddo
@@ -236,29 +228,27 @@ module subroutine mech_RGC_partitionDeformation(F,avgF,instance,of)
 
   end associate
 
-end subroutine mech_RGC_partitionDeformation
+end subroutine mechanical_RGC_partitionDeformation
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief update the internal state of the homogenization scheme and tell whether "done" and
 ! "happy" with result
 !--------------------------------------------------------------------------------------------------
-module function mech_RGC_updateState(P,F,F0,avgF,dt,dPdF,ip,el) result(doneAndHappy)
+module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
       logical, dimension(2) :: doneAndHappy
       real(pReal), dimension(:,:,:),     intent(in)    :: &
         P,&                                                                                         !< partitioned stresses
-        F,&                                                                                         !< partitioned deformation gradients
+        F                                                                                           !< partitioned deformation gradients
-        F0                                                                                          !< partitioned initial deformation gradients
       real(pReal), dimension(:,:,:,:,:), intent(in) :: dPdF                                         !< partitioned stiffnesses
       real(pReal), dimension(3,3),       intent(in) :: avgF                                         !< average F
       real(pReal),                       intent(in) :: dt                                           !< time increment
       integer,                           intent(in) :: &
-        ip, &                                                                                       !< integration point number
+        ce                                                                                          !< cell
-        el                                                                                          !< element number
 
   integer, dimension(4) :: intFaceN,intFaceP,faceID
   integer, dimension(3) :: nGDim,iGr3N,iGr3P
-  integer :: instance,iNum,i,j,nIntFaceTot,iGrN,iGrP,iMun,iFace,k,l,ipert,iGrain,nGrain, of
+  integer :: ho,iNum,i,j,nIntFaceTot,iGrN,iGrP,iMun,iFace,k,l,ipert,iGrain,nGrain, me
   real(pReal), dimension(3,3,size(P,3)) :: R,pF,pR,D,pD
   real(pReal), dimension(3,size(P,3))   :: NN,devNull
   real(pReal), dimension(3)             :: normP,normN,mornP,mornN
@@ -272,10 +262,10 @@ module function mech_RGC_updateState(P,F,F0,avgF,dt,dPdF,ip,el) result(doneAndHa
     return
   endif zeroTimeStep
 
-  instance  = homogenization_typeInstance(material_homogenizationAt(el))
+  ho  = material_homogenizationAt2(ce)
-  of = material_homogenizationMemberAt(ip,el)
 
-  associate(stt => state(instance), st0 => state0(instance), dst => dependentState(instance), prm => param(instance))
+  me = material_homogenizationMemberAt2(ce)
+  associate(stt => state(ho), st0 => state0(ho), dst => dependentState(ho), prm => param(ho))
 
 !--------------------------------------------------------------------------------------------------
 ! get the dimension of the cluster (grains and interfaces)
@@ -289,36 +279,36 @@ module function mech_RGC_updateState(P,F,F0,avgF,dt,dPdF,ip,el) result(doneAndHa
 ! allocate the size of the global relaxation arrays/jacobian matrices depending on the size of the cluster
   allocate(resid(3*nIntFaceTot), source=0.0_pReal)
   allocate(tract(nIntFaceTot,3), source=0.0_pReal)
-  relax  = stt%relaxationVector(:,of)
+  relax  = stt%relaxationVector(:,me)
-  drelax = stt%relaxationVector(:,of) - st0%relaxationVector(:,of)
+  drelax = stt%relaxationVector(:,me) - st0%relaxationVector(:,me)
 
 !--------------------------------------------------------------------------------------------------
 ! computing interface mismatch and stress penalty tensor for all interfaces of all grains
-  call stressPenalty(R,NN,avgF,F,ip,el,instance,of)
+  call stressPenalty(R,NN,avgF,F,ho,me)
 
 !--------------------------------------------------------------------------------------------------
 ! calculating volume discrepancy and stress penalty related to overall volume discrepancy
-  call volumePenalty(D,dst%volumeDiscrepancy(of),avgF,F,nGrain,instance,of)
+  call volumePenalty(D,dst%volumeDiscrepancy(me),avgF,F,nGrain)
 
 !------------------------------------------------------------------------------------------------
 ! computing the residual stress from the balance of traction at all (interior) interfaces
   do iNum = 1,nIntFaceTot
-    faceID = interface1to4(iNum,param(instance)%N_constituents)                                     ! identifying the interface ID in local coordinate system (4-dimensional index)
+    faceID = interface1to4(iNum,param(ho)%N_constituents)                                           ! identifying the interface ID in local coordinate system (4-dimensional index)
 
 !--------------------------------------------------------------------------------------------------
 ! identify the left/bottom/back grain (-|N)
     iGr3N = faceID(2:4)                                                                             ! identifying the grain ID in local coordinate system (3-dimensional index)
-    iGrN = grain3to1(iGr3N,param(instance)%N_constituents)                                          ! translate the local grain ID into global coordinate system (1-dimensional index)
+    iGrN = grain3to1(iGr3N,param(ho)%N_constituents)                                                ! translate the local grain ID into global coordinate system (1-dimensional index)
     intFaceN = getInterface(2*faceID(1),iGr3N)
-    normN = interfaceNormal(intFaceN,instance,of)
+    normN = interfaceNormal(intFaceN,ho,me)
 
 !--------------------------------------------------------------------------------------------------
 ! identify the right/up/front grain (+|P)
     iGr3P = iGr3N
     iGr3P(faceID(1)) = iGr3N(faceID(1))+1                                                           ! identifying the grain ID in local coordinate system (3-dimensional index)
-    iGrP = grain3to1(iGr3P,param(instance)%N_constituents)                                          ! translate the local grain ID into global coordinate system (1-dimensional index)
+    iGrP = grain3to1(iGr3P,param(ho)%N_constituents)                                                ! translate the local grain ID into global coordinate system (1-dimensional index)
     intFaceP = getInterface(2*faceID(1)-1,iGr3P)
-    normP = interfaceNormal(intFaceP,instance,of)
+    normP = interfaceNormal(intFaceP,ho,me)
 
 !--------------------------------------------------------------------------------------------------
 ! compute the residual of traction at the interface (in local system, 4-dimensional index)
@@ -346,20 +336,9 @@ module function mech_RGC_updateState(P,F,F0,avgF,dt,dPdF,ip,el) result(doneAndHa
   if (residMax < num%rtol*stresMax .or. residMax < num%atol) then
     doneAndHappy = .true.
 
-!--------------------------------------------------------------------------------------------------
+    dst%mismatch(1:3,me)       = sum(NN,2)/real(nGrain,pReal)
-! compute/update the state for postResult, i.e., all energy densities computed by time-integration
+    dst%relaxationRate_avg(me) = sum(abs(drelax))/dt/real(3*nIntFaceTot,pReal)
-    do iGrain = 1,product(prm%N_constituents)
+    dst%relaxationRate_max(me) = maxval(abs(drelax))/dt
-      do i = 1,3;do j = 1,3
-        stt%work(of)          = stt%work(of) &
-                              + P(i,j,iGrain)*(F(i,j,iGrain) - F0(i,j,iGrain))/real(nGrain,pReal)
-        stt%penaltyEnergy(of) = stt%penaltyEnergy(of) &
-                              + R(i,j,iGrain)*(F(i,j,iGrain) - F0(i,j,iGrain))/real(nGrain,pReal)
-      enddo; enddo
-    enddo
-
-    dst%mismatch(1:3,of)       = sum(NN,2)/real(nGrain,pReal)
-    dst%relaxationRate_avg(of) = sum(abs(drelax))/dt/real(3*nIntFaceTot,pReal)
-    dst%relaxationRate_max(of) = maxval(abs(drelax))/dt
 
     return
 
@@ -378,18 +357,18 @@ module function mech_RGC_updateState(P,F,F0,avgF,dt,dPdF,ip,el) result(doneAndHa
 ! ... of the constitutive stress tangent, assembled from dPdF or material constitutive model "smatrix"
   allocate(smatrix(3*nIntFaceTot,3*nIntFaceTot), source=0.0_pReal)
   do iNum = 1,nIntFaceTot
-    faceID = interface1to4(iNum,param(instance)%N_constituents)                                     ! assembling of local dPdF into global Jacobian matrix
+    faceID = interface1to4(iNum,param(ho)%N_constituents)                                           ! assembling of local dPdF into global Jacobian matrix
 
 !--------------------------------------------------------------------------------------------------
 ! identify the left/bottom/back grain (-|N)
     iGr3N = faceID(2:4)                                                                             ! identifying the grain ID in local coordinate sytem
-    iGrN = grain3to1(iGr3N,param(instance)%N_constituents)                                          ! translate into global grain ID
+    iGrN = grain3to1(iGr3N,param(ho)%N_constituents)                                                ! translate into global grain ID
     intFaceN = getInterface(2*faceID(1),iGr3N)                                                      ! identifying the connecting interface in local coordinate system
-    normN = interfaceNormal(intFaceN,instance,of)
+    normN = interfaceNormal(intFaceN,ho,me)
     do iFace = 1,6
       intFaceN = getInterface(iFace,iGr3N)                                                          ! identifying all interfaces that influence relaxation of the above interface
-      mornN = interfaceNormal(intFaceN,instance,of)
+      mornN = interfaceNormal(intFaceN,ho,me)
-      iMun = interface4to1(intFaceN,param(instance)%N_constituents)                                 ! translate the interfaces ID into local 4-dimensional index
+      iMun = interface4to1(intFaceN,param(ho)%N_constituents)                                       ! translate the interfaces ID into local 4-dimensional index
       if (iMun > 0) then                                                                            ! get the corresponding tangent
         do i=1,3; do j=1,3; do k=1,3; do l=1,3
           smatrix(3*(iNum-1)+i,3*(iMun-1)+j) = smatrix(3*(iNum-1)+i,3*(iMun-1)+j) &
@@ -404,13 +383,13 @@ module function mech_RGC_updateState(P,F,F0,avgF,dt,dPdF,ip,el) result(doneAndHa
 ! identify the right/up/front grain (+|P)
     iGr3P = iGr3N
     iGr3P(faceID(1)) = iGr3N(faceID(1))+1                                                           ! identifying the grain ID in local coordinate sytem
-    iGrP = grain3to1(iGr3P,param(instance)%N_constituents)                                          ! translate into global grain ID
+    iGrP = grain3to1(iGr3P,param(ho)%N_constituents)                                                ! translate into global grain ID
     intFaceP = getInterface(2*faceID(1)-1,iGr3P)                                                    ! identifying the connecting interface in local coordinate system
-    normP = interfaceNormal(intFaceP,instance,of)
+    normP = interfaceNormal(intFaceP,ho,me)
     do iFace = 1,6
       intFaceP = getInterface(iFace,iGr3P)                                                          ! identifying all interfaces that influence relaxation of the above interface
-      mornP = interfaceNormal(intFaceP,instance,of)
+      mornP = interfaceNormal(intFaceP,ho,me)
-      iMun = interface4to1(intFaceP,param(instance)%N_constituents)                                 ! translate the interfaces ID into local 4-dimensional index
+      iMun = interface4to1(intFaceP,param(ho)%N_constituents)                                       ! translate the interfaces ID into local 4-dimensional index
       if (iMun > 0) then                                                                            ! get the corresponding tangent
         do i=1,3; do j=1,3; do k=1,3; do l=1,3
           smatrix(3*(iNum-1)+i,3*(iMun-1)+j) = smatrix(3*(iNum-1)+i,3*(iMun-1)+j) &
@@ -430,31 +409,31 @@ module function mech_RGC_updateState(P,F,F0,avgF,dt,dPdF,ip,el) result(doneAndHa
   do ipert = 1,3*nIntFaceTot
     p_relax = relax
     p_relax(ipert) = relax(ipert) + num%pPert                                                       ! perturb the relaxation vector
-    stt%relaxationVector(:,of) = p_relax
+    stt%relaxationVector(:,me) = p_relax
-    call grainDeformation(pF,avgF,instance,of)                                                      ! rain deformation from perturbed state
+    call grainDeformation(pF,avgF,ho,me)                                                            ! rain deformation from perturbed state
-    call stressPenalty(pR,DevNull,      avgF,pF,ip,el,instance,of)                                  ! stress penalty due to interface mismatch from perturbed state
+    call stressPenalty(pR,DevNull,      avgF,pF,ho,me)                                              ! stress penalty due to interface mismatch from perturbed state
-    call volumePenalty(pD,devNull(1,1), avgF,pF,nGrain,instance,of)                                 ! stress penalty due to volume discrepancy from perturbed state
+    call volumePenalty(pD,devNull(1,1), avgF,pF,nGrain)                                             ! stress penalty due to volume discrepancy from perturbed state
 
 !--------------------------------------------------------------------------------------------------
 ! computing the global stress residual array from the perturbed state
     p_resid = 0.0_pReal
     do iNum = 1,nIntFaceTot
-      faceID = interface1to4(iNum,param(instance)%N_constituents)                                   ! identifying the interface ID in local coordinate system (4-dimensional index)
+      faceID = interface1to4(iNum,param(ho)%N_constituents)                                         ! identifying the interface ID in local coordinate system (4-dimensional index)
 
 !--------------------------------------------------------------------------------------------------
 ! identify the left/bottom/back grain (-|N)
       iGr3N = faceID(2:4)                                                                           ! identify the grain ID in local coordinate system (3-dimensional index)
-      iGrN = grain3to1(iGr3N,param(instance)%N_constituents)                                        ! translate the local grain ID into global coordinate system (1-dimensional index)
+      iGrN = grain3to1(iGr3N,param(ho)%N_constituents)                                              ! translate the local grain ID into global coordinate system (1-dimensional index)
       intFaceN = getInterface(2*faceID(1),iGr3N)                                                    ! identify the interface ID of the grain
-      normN = interfaceNormal(intFaceN,instance,of)
+      normN = interfaceNormal(intFaceN,ho,me)
 
 !--------------------------------------------------------------------------------------------------
 ! identify the right/up/front grain (+|P)
       iGr3P = iGr3N
       iGr3P(faceID(1)) = iGr3N(faceID(1))+1                                                         ! identify the grain ID in local coordinate system (3-dimensional index)
-      iGrP = grain3to1(iGr3P,param(instance)%N_constituents)                                        ! translate the local grain ID into global coordinate system (1-dimensional index)
+      iGrP = grain3to1(iGr3P,param(ho)%N_constituents)                                              ! translate the local grain ID into global coordinate system (1-dimensional index)
       intFaceP = getInterface(2*faceID(1)-1,iGr3P)                                                  ! identify the interface ID of the grain
-      normP = interfaceNormal(intFaceP,instance,of)
+      normP = interfaceNormal(intFaceP,ho,me)
 
 !--------------------------------------------------------------------------------------------------
 ! compute the residual stress (contribution of mismatch and volume penalties) from perturbed state
@@ -494,11 +473,11 @@ module function mech_RGC_updateState(P,F,F0,avgF,dt,dPdF,ip,el) result(doneAndHa
   do i = 1,3*nIntFaceTot;do j = 1,3*nIntFaceTot
     drelax(i) = drelax(i) - jnverse(i,j)*resid(j)                                                   ! Calculate the correction for the state variable
   enddo; enddo
-  stt%relaxationVector(:,of) = relax + drelax                                                       ! Updateing the state variable for the next iteration
+  stt%relaxationVector(:,me) = relax + drelax                                                       ! Updateing the state variable for the next iteration
   if (any(abs(drelax) > num%maxdRelax)) then                                                        ! Forcing cutback when the incremental change of relaxation vector becomes too large
     doneAndHappy = [.true.,.false.]
     !$OMP CRITICAL (write2out)
-    print'(a,i3,a,i3,a)',' RGC_updateState: ip ',ip,' | el ',el,' enforces cutback'
+    print'(a,i3,a,i3,a)',' RGC_updateState: enforces cutback'
     print'(a,e15.8)',' due to large relaxation change = ',maxval(abs(drelax))
     flush(IO_STDOUT)
     !$OMP END CRITICAL (write2out)
@@ -510,27 +489,26 @@ module function mech_RGC_updateState(P,F,F0,avgF,dt,dPdF,ip,el) result(doneAndHa
   !------------------------------------------------------------------------------------------------
   !> @brief calculate stress-like penalty due to deformation mismatch
   !------------------------------------------------------------------------------------------------
-  subroutine stressPenalty(rPen,nMis,avgF,fDef,ip,el,instance,of)
+  subroutine stressPenalty(rPen,nMis,avgF,fDef,ho,me)
 
     real(pReal),   dimension (:,:,:), intent(out) :: rPen                                           !< stress-like penalty
     real(pReal),   dimension (:,:),   intent(out) :: nMis                                           !< total amount of mismatch
 
     real(pReal),   dimension (:,:,:), intent(in)  :: fDef                                           !< deformation gradients
     real(pReal),   dimension (3,3),   intent(in)  :: avgF                                           !< initial effective stretch tensor
-    integer,                          intent(in)  :: ip,el,instance,of
+    integer,                          intent(in)  :: ho, me
 
     integer, dimension (4)   :: intFace
     integer, dimension (3)   :: iGrain3,iGNghb3,nGDim
     real(pReal),   dimension (3,3) :: gDef,nDef
     real(pReal),   dimension (3)   :: nVect,surfCorr
-    real(pReal),   dimension (2)   :: Gmoduli
     integer :: iGrain,iGNghb,iFace,i,j,k,l
     real(pReal) :: muGrain,muGNghb,nDefNorm
     real(pReal), parameter  :: &
       nDefToler = 1.0e-10_pReal, &
       b = 2.5e-10_pReal                                                                             ! Length of Burgers vector
 
-    nGDim = param(instance)%N_constituents
+    nGDim = param(ho)%N_constituents
     rPen = 0.0_pReal
     nMis = 0.0_pReal
 
@@ -538,27 +516,26 @@ module function mech_RGC_updateState(P,F,F0,avgF,dt,dPdF,ip,el) result(doneAndHa
     ! get the correction factor the modulus of penalty stress representing the evolution of area of
     ! the interfaces due to deformations
 
-    surfCorr = surfaceCorrection(avgF,instance,of)
+    surfCorr = surfaceCorrection(avgF,ho,me)
-
-    associate(prm => param(instance))
 
+    associate(prm => param(ho))
 
    !-----------------------------------------------------------------------------------------------
    ! computing the mismatch and penalty stress tensor of all grains
    grainLoop: do iGrain = 1,product(prm%N_constituents)
-     muGrain = equivalentMu(iGrain,ip,el)
+     muGrain = equivalentMu(iGrain,ce)
      iGrain3 = grain1to3(iGrain,prm%N_constituents)                                                 ! get the grain ID in local 3-dimensional index (x,y,z)-position
 
      interfaceLoop: do iFace = 1,6
        intFace = getInterface(iFace,iGrain3)                                                        ! get the 4-dimensional index of the interface in local numbering system of the grain
-       nVect = interfaceNormal(intFace,instance,of)
+       nVect = interfaceNormal(intFace,ho,me)
        iGNghb3 = iGrain3                                                                            ! identify the neighboring grain across the interface
        iGNghb3(abs(intFace(1))) = iGNghb3(abs(intFace(1))) &
                                 + int(real(intFace(1),pReal)/real(abs(intFace(1)),pReal))
        where(iGNghb3 < 1)    iGNghb3 = nGDim
        where(iGNghb3 >nGDim) iGNghb3 = 1
        iGNghb  = grain3to1(iGNghb3,prm%N_constituents)                                              ! get the ID of the neighboring grain
-       muGNghb = equivalentMu(iGNghb,ip,el)
+       muGNghb = equivalentMu(iGNghb,ce)
        gDef = 0.5_pReal*(fDef(1:3,1:3,iGNghb) - fDef(1:3,1:3,iGrain))                               ! difference/jump in deformation gradeint across the neighbor
 
        !-------------------------------------------------------------------------------------------
@@ -597,7 +574,7 @@ module function mech_RGC_updateState(P,F,F0,avgF,dt,dPdF,ip,el) result(doneAndHa
   !------------------------------------------------------------------------------------------------
   !> @brief calculate stress-like penalty due to volume discrepancy
   !------------------------------------------------------------------------------------------------
-  subroutine volumePenalty(vPen,vDiscrep,fAvg,fDef,nGrain,instance,of)
+  subroutine volumePenalty(vPen,vDiscrep,fAvg,fDef,nGrain)
 
     real(pReal), dimension (:,:,:), intent(out) :: vPen                                             ! stress-like penalty due to volume
     real(pReal),                    intent(out) :: vDiscrep                                         ! total volume discrepancy
@@ -605,9 +582,7 @@ module function mech_RGC_updateState(P,F,F0,avgF,dt,dPdF,ip,el) result(doneAndHa
     real(pReal), dimension (:,:,:), intent(in)  :: fDef                                             ! deformation gradients
     real(pReal), dimension (3,3),   intent(in)  :: fAvg                                             ! overall deformation gradient
     integer,                        intent(in) :: &
-      Ngrain, &
+      Ngrain
-      instance, &
-      of
 
     real(pReal), dimension(size(vPen,3)) :: gVol
     integer :: i
@@ -637,14 +612,14 @@ module function mech_RGC_updateState(P,F,F0,avgF,dt,dPdF,ip,el) result(doneAndHa
   !> @brief compute the correction factor accouted for surface evolution (area change) due to
   ! deformation
   !--------------------------------------------------------------------------------------------------
-  function surfaceCorrection(avgF,instance,of)
+  function surfaceCorrection(avgF,ho,me)
 
     real(pReal), dimension(3)               :: surfaceCorrection
 
     real(pReal), dimension(3,3), intent(in) :: avgF                                                 !< average F
     integer,                     intent(in) :: &
-      instance, &
+      ho, &
-      of
+      me
     real(pReal), dimension(3,3)             :: invC
     real(pReal), dimension(3)               :: nVect
     real(pReal)  :: detF
@@ -655,7 +630,7 @@ module function mech_RGC_updateState(P,F,F0,avgF,dt,dPdF,ip,el) result(doneAndHa
 
     surfaceCorrection = 0.0_pReal
     do iBase = 1,3
-      nVect = interfaceNormal([iBase,1,1,1],instance,of)
+      nVect = interfaceNormal([iBase,1,1,1],ho,me)
       do i = 1,3; do j = 1,3
         surfaceCorrection(iBase) = surfaceCorrection(iBase) + invC(i,j)*nVect(i)*nVect(j)           ! compute the component of (the inverse of) the stretch in the direction of the normal
       enddo; enddo
@@ -668,15 +643,17 @@ module function mech_RGC_updateState(P,F,F0,avgF,dt,dPdF,ip,el) result(doneAndHa
   !-------------------------------------------------------------------------------------------------
   !> @brief compute the equivalent shear and bulk moduli from the elasticity tensor
   !-------------------------------------------------------------------------------------------------
-  real(pReal) function equivalentMu(grainID,ip,el)
+  real(pReal) function equivalentMu(grainID,ce)
 
     integer, intent(in)    :: &
       grainID,&
-      ip, &                                                                                         !< integration point number
+      ce
-      el                                                                                            !< element number
+
+    real(pReal), dimension(6,6) :: C
 
 
-    equivalentMu = lattice_equivalent_mu(constitutive_homogenizedC(grainID,ip,el),'voigt')
+    C = phase_homogenizedC(material_phaseAt2(grainID,ce),material_phaseMemberAt2(grainID,ce))
+    equivalentMu = lattice_equivalent_mu(C,'voigt')
 
   end function equivalentMu
 
@@ -685,14 +662,14 @@ module function mech_RGC_updateState(P,F,F0,avgF,dt,dPdF,ip,el) result(doneAndHa
   !> @brief calculating the grain deformation gradient (the same with
   ! homogenization_RGC_partitionDeformation, but used only for perturbation scheme)
   !-------------------------------------------------------------------------------------------------
-  subroutine grainDeformation(F, avgF, instance, of)
+  subroutine grainDeformation(F, avgF, ho, me)
 
     real(pReal),   dimension(:,:,:), intent(out) :: F                                               !< partitioned F  per grain
 
     real(pReal),   dimension(:,:),   intent(in)  :: avgF                                            !< averaged F
     integer,                          intent(in)  :: &
-      instance, &
+      ho, &
-      of
+      me
 
     real(pReal),   dimension(3) :: aVect,nVect
     integer,       dimension(4) :: intFace
@@ -702,15 +679,15 @@ module function mech_RGC_updateState(P,F,F0,avgF,dt,dPdF,ip,el) result(doneAndHa
     !-----------------------------------------------------------------------------------------------
     ! compute the deformation gradient of individual grains due to relaxations
 
-    associate(prm => param(instance))
+    associate (prm => param(ho))
 
     F = 0.0_pReal
     do iGrain = 1,product(prm%N_constituents)
       iGrain3 = grain1to3(iGrain,prm%N_constituents)
       do iFace = 1,6
         intFace = getInterface(iFace,iGrain3)
-        aVect   = relaxationVector(intFace,instance,of)
+        aVect   = relaxationVector(intFace,ho,me)
-        nVect   = interfaceNormal(intFace,instance,of)
+        nVect   = interfaceNormal(intFace,ho,me)
         forall (i=1:3,j=1:3) &
           F(i,j,iGrain) = F(i,j,iGrain) + aVect(i)*nVect(j)                                         ! effective relaxations
       enddo
@@ -721,49 +698,43 @@ module function mech_RGC_updateState(P,F,F0,avgF,dt,dPdF,ip,el) result(doneAndHa
 
   end subroutine grainDeformation
 
-end function mech_RGC_updateState
+end function mechanical_RGC_updateState
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief derive average stress and stiffness from constituent quantities
 !--------------------------------------------------------------------------------------------------
-module subroutine mech_RGC_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dPdF,instance)
+module subroutine mechanical_RGC_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dPdF,ho)
 
   real(pReal), dimension (3,3),        intent(out) :: avgP                                          !< average stress at material point
   real(pReal), dimension (3,3,3,3),    intent(out) :: dAvgPdAvgF                                    !< average stiffness at material point
 
   real(pReal), dimension (:,:,:),      intent(in)  :: P                                             !< partitioned stresses
   real(pReal), dimension (:,:,:,:,:),  intent(in)  :: dPdF                                          !< partitioned stiffnesses
-  integer,                             intent(in)  :: instance
+  integer,                             intent(in)  :: ho
 
-  avgP       = sum(P,3)   /real(product(param(instance)%N_constituents),pReal)
+  avgP       = sum(P,3)   /real(product(param(ho)%N_constituents),pReal)
-  dAvgPdAvgF = sum(dPdF,5)/real(product(param(instance)%N_constituents),pReal)
+  dAvgPdAvgF = sum(dPdF,5)/real(product(param(ho)%N_constituents),pReal)
 
-end subroutine mech_RGC_averageStressAndItsTangent
+end subroutine mechanical_RGC_averageStressAndItsTangent
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief writes results to HDF5 output file
 !--------------------------------------------------------------------------------------------------
-module subroutine mech_RGC_results(instance,group)
+module subroutine mechanical_RGC_results(ho,group)
 
-  integer,          intent(in) :: instance
+  integer,          intent(in) :: ho
   character(len=*), intent(in) :: group
 
   integer :: o
 
-  associate(stt => state(instance), dst => dependentState(instance), prm => param(instance))
+  associate(stt => state(ho), dst => dependentState(ho), prm => param(ho))
   outputsLoop: do o = 1,size(prm%output)
     select case(trim(prm%output(o)))
-      case('W')
-        call results_writeDataset(group,stt%work,trim(prm%output(o)), &
-                                  'work density','J/m³')
       case('M')
         call results_writeDataset(group,dst%mismatch,trim(prm%output(o)), &
                                   'average mismatch tensor','1')
-      case('R')
-        call results_writeDataset(group,stt%penaltyEnergy,trim(prm%output(o)), &
-                                  'mismatch penalty density','J/m³')
       case('Delta_V')
         call results_writeDataset(group,dst%volumeDiscrepancy,trim(prm%output(o)), &
                                   'volume discrepancy','m³')
@@ -777,17 +748,17 @@ module subroutine mech_RGC_results(instance,group)
   enddo outputsLoop
   end associate
 
-end subroutine mech_RGC_results
+end subroutine mechanical_RGC_results
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief collect relaxation vectors of an interface
 !--------------------------------------------------------------------------------------------------
-pure function relaxationVector(intFace,instance,of)
+pure function relaxationVector(intFace,ho,me)
 
   real(pReal), dimension (3)            :: relaxationVector
 
-  integer,                   intent(in) :: instance,of
+  integer,                   intent(in) :: ho,me
   integer,     dimension(4), intent(in) :: intFace                                                  !< set of interface ID in 4D array (normal and position)
 
   integer :: iNum
@@ -795,29 +766,35 @@ pure function relaxationVector(intFace,instance,of)
 !--------------------------------------------------------------------------------------------------
 ! collect the interface relaxation vector from the global state array
 
-  iNum = interface4to1(intFace,param(instance)%N_constituents)                                      ! identify the position of the interface in global state array
+  associate (prm => param(ho), &
+             stt => state(ho))
+
+  iNum = interface4to1(intFace,prm%N_constituents)                                                  ! identify the position of the interface in global state array
   if (iNum > 0) then
-    relaxationVector = state(instance)%relaxationVector((3*iNum-2):(3*iNum),of)
+    relaxationVector = stt%relaxationVector((3*iNum-2):(3*iNum),me)
   else
     relaxationVector = 0.0_pReal
   endif
 
+  end associate
+
 end function relaxationVector
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief identify the normal of an interface
 !--------------------------------------------------------------------------------------------------
-pure function interfaceNormal(intFace,instance,of)
+pure function interfaceNormal(intFace,ho,me)
 
   real(pReal), dimension(3)             :: interfaceNormal
 
   integer,     dimension(4), intent(in) :: intFace                                                  !< interface ID in 4D array (normal and position)
   integer,                   intent(in) :: &
-    instance, &
+    ho, &
-    of
+    me
 
   integer :: nPos
+  associate (dst => dependentState(ho))
 
 !--------------------------------------------------------------------------------------------------
 ! get the normal of the interface, identified from the value of intFace(1)
@@ -825,7 +802,9 @@ pure function interfaceNormal(intFace,instance,of)
   nPos = abs(intFace(1))                                                                            ! identify the position of the interface in global state array
   interfaceNormal(nPos) = real(intFace(1)/abs(intFace(1)),pReal)                                    ! get the normal vector w.r.t. cluster axis
 
-  interfaceNormal = matmul(dependentState(instance)%orientation(1:3,1:3,of),interfaceNormal)        ! map the normal vector into sample coordinate system (basis)
+  interfaceNormal = matmul(dst%orientation(1:3,1:3,me),interfaceNormal)                             ! map the normal vector into sample coordinate system (basis)
+  
+  end associate
 
 end function interfaceNormal
 
@@ -970,4 +949,4 @@ pure function interface1to4(iFace1D, nGDim)
 end function interface1to4
 
 
-end submodule homogenization_mech_RGC
+end submodule RGC

src/homogenization_mechanical_isostrain.f90

@@ -4,7 +4,7 @@
 !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
 !> @brief Isostrain (full constraint Taylor assuption) homogenization scheme
 !--------------------------------------------------------------------------------------------------
-submodule(homogenization:homogenization_mech) homogenization_mech_isostrain
+submodule(homogenization:mechanical) isostrain
 
   enum, bind(c); enumerator :: &
     parallel_ID, &
@@ -26,10 +26,9 @@ contains
 !--------------------------------------------------------------------------------------------------
 !> @brief allocates all neccessary fields, reads information from material configuration file
 !--------------------------------------------------------------------------------------------------
-module subroutine mech_isostrain_init
+module subroutine mechanical_isostrain_init
 
   integer :: &
-    Ninstances, &
     h, &
     Nmaterialpoints
   class(tNode), pointer :: &
@@ -37,19 +36,18 @@ module subroutine mech_isostrain_init
     homog, &
     homogMech
 
-  print'(/,a)',   ' <<<+-  homogenization_mech_isostrain init  -+>>>'
+  print'(/,a)', ' <<<+-  homogenization:mechanical:isostrain init  -+>>>'
 
-  Ninstances = count(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID)
+  print'(a,i2)', ' # instances: ',count(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID); flush(IO_STDOUT)
-  print'(a,i2)', ' # instances: ',Ninstances; flush(IO_STDOUT)
-
-  allocate(param(Ninstances))                                                                        ! one container of parameters per instance
 
   material_homogenization => config_material%get('homogenization')
+  allocate(param(material_homogenization%length))                                                   ! one container of parameters per homog
+
   do h = 1, size(homogenization_type)
     if (homogenization_type(h) /= HOMOGENIZATION_ISOSTRAIN_ID) cycle
     homog => material_homogenization%get(h)
     homogMech => homog%get('mechanics')
-    associate(prm => param(homogenization_typeInstance(h)))
+    associate(prm => param(h))
 
     prm%N_constituents = homogenization_Nconstituents(h)
     select case(homogMech%get_asString('mapping',defaultVal = 'sum'))
@@ -58,26 +56,25 @@ module subroutine mech_isostrain_init
       case ('avg')
         prm%mapping = average_ID
       case default
-        call IO_error(211,ext_msg='sum'//' (mech_isostrain)')
+        call IO_error(211,ext_msg='sum'//' (mechanical_isostrain)')
     end select
 
     Nmaterialpoints = count(material_homogenizationAt == h)
     homogState(h)%sizeState       = 0
     allocate(homogState(h)%state0   (0,Nmaterialpoints))
-    allocate(homogState(h)%subState0(0,Nmaterialpoints))
     allocate(homogState(h)%state    (0,Nmaterialpoints))
 
     end associate
 
   enddo
 
-end subroutine mech_isostrain_init
+end subroutine mechanical_isostrain_init
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief partitions the deformation gradient onto the constituents
 !--------------------------------------------------------------------------------------------------
-module subroutine mech_isostrain_partitionDeformation(F,avgF)
+module subroutine mechanical_isostrain_partitionDeformation(F,avgF)
 
   real(pReal),   dimension (:,:,:), intent(out) :: F                                                !< partitioned deformation gradient
 
@@ -85,22 +82,22 @@ module subroutine mech_isostrain_partitionDeformation(F,avgF)
 
   F = spread(avgF,3,size(F,3))
 
-end subroutine mech_isostrain_partitionDeformation
+end subroutine mechanical_isostrain_partitionDeformation
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief derive average stress and stiffness from constituent quantities
 !--------------------------------------------------------------------------------------------------
-module subroutine mech_isostrain_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dPdF,instance)
+module subroutine mechanical_isostrain_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dPdF,ho)
 
   real(pReal),   dimension (3,3),       intent(out) :: avgP                                         !< average stress at material point
   real(pReal),   dimension (3,3,3,3),   intent(out) :: dAvgPdAvgF                                   !< average stiffness at material point
 
   real(pReal),   dimension (:,:,:),     intent(in)  :: P                                            !< partitioned stresses
   real(pReal),   dimension (:,:,:,:,:), intent(in)  :: dPdF                                         !< partitioned stiffnesses
-  integer,                              intent(in)  :: instance
+  integer,                              intent(in)  :: ho
 
-  associate(prm => param(instance))
+  associate(prm => param(ho))
 
   select case (prm%mapping)
     case (parallel_ID)
@@ -113,6 +110,6 @@ module subroutine mech_isostrain_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dP
 
   end associate
 
-end subroutine mech_isostrain_averageStressAndItsTangent
+end subroutine mechanical_isostrain_averageStressAndItsTangent
 
-end submodule homogenization_mech_isostrain
+end submodule isostrain

src/homogenization_mechanical_pass.f90

@@ -4,21 +4,21 @@
 !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
 !> @brief dummy homogenization homogenization scheme for 1 constituent per material point
 !--------------------------------------------------------------------------------------------------
-submodule(homogenization:homogenization_mech) homogenization_mech_none
+submodule(homogenization:mechanical) none
 
 contains
 
 !--------------------------------------------------------------------------------------------------
 !> @brief allocates all necessary fields, reads information from material configuration file
 !--------------------------------------------------------------------------------------------------
-module subroutine mech_none_init
+module subroutine mechanical_pass_init
 
   integer :: &
     Ninstances, &
     h, &
     Nmaterialpoints
 
-  print'(/,a)', ' <<<+-  homogenization_mech_none init  -+>>>'
+  print'(/,a)', ' <<<+-  homogenization:mechanical:pass init  -+>>>'
 
   Ninstances = count(homogenization_type == HOMOGENIZATION_NONE_ID)
   print'(a,i2)', ' # instances: ',Ninstances; flush(IO_STDOUT)
@@ -27,16 +27,15 @@ module subroutine mech_none_init
     if(homogenization_type(h) /= HOMOGENIZATION_NONE_ID) cycle
 
     if(homogenization_Nconstituents(h) /= 1) &
-      call IO_error(211,ext_msg='N_constituents (mech_none)')
+      call IO_error(211,ext_msg='N_constituents (mechanical_pass)')
 
     Nmaterialpoints = count(material_homogenizationAt == h)
     homogState(h)%sizeState = 0
     allocate(homogState(h)%state0   (0,Nmaterialpoints))
-    allocate(homogState(h)%subState0(0,Nmaterialpoints))
     allocate(homogState(h)%state    (0,Nmaterialpoints))
 
   enddo
 
-end subroutine mech_none_init
+end subroutine mechanical_pass_init
 
-end submodule homogenization_mech_none
+end submodule none