Merge branch 'development' into user_defined_add_calculation

.gitlab-ci.yml

@@ -50,7 +50,6 @@ variables:
   # Names of module files to load
   # ===============================================================================================
   # ++++++++++++ Compiler +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-  IntelCompiler16_4:               "Compiler/Intel/16.4 Libraries/IMKL/2016"
   IntelCompiler17_8:               "Compiler/Intel/17.8 Libraries/IMKL/2017"
   IntelCompiler18_4:               "Compiler/Intel/18.4 Libraries/IMKL/2018"
   GNUCompiler8_2:                  "Compiler/GNU/8.2"
@@ -70,10 +69,9 @@ variables:
   PETSc_MPICH_Intel:               "$PETSc3_10_3IMPI2018Intel18_4"
   PETSc_MPICH_GNU:                 "$PETSc3_10_3MPICH3_3GNU8_2"
   # ++++++++++++ commercial FEM ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-  MSC2018_1:                       "FEM/MSC/2018.1"
+  MSC2019_1:                       "FEM/MSC/2019.1"
-  MSC2019:                         "FEM/MSC/2019"
   # ------------ Defaults ----------------------------------------------
-  MSC:                             "$MSC2019"
+  MSC:                             "$MSC2019_1"
   IntelMarc:                       "$IntelCompiler17_8"
   HDF5Marc:                        "HDF5/1.10.5/Intel-17.8"
   # ++++++++++++ Documentation ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

PRIVATE

@@ -1 +1 @@
-Subproject commit 464a0ebaf2e842d50d84a32c740638b25ae11354
+Subproject commit 3fc9d58a35614fd8ffa1179e634431eb457d0150

VERSION

@@ -1 +1 @@
-v2.0.3-2783-g1a8feab2
+v2.0.3-2936-gade87308

env/CONFIG

@@ -2,4 +2,4 @@
 set DAMASK_NUM_THREADS  = 4
 
 set MSC_ROOT            = /opt/msc
-set MARC_VERSION          = 2019
+set MARC_VERSION        = 2019.1

env/DAMASK.csh

@@ -9,7 +9,7 @@ source $ENV_ROOT/CONFIG
 
 set path = ($DAMASK_ROOT/bin $path)
 
-set SOLVER=`which DAMASK_spectral`                                                          
+set SOLVER=`which DAMASK_grid`
 if ( "x$DAMASK_NUM_THREADS" == "x" ) then
   set DAMASK_NUM_THREADS=1
 endif

env/DAMASK.sh

@@ -35,7 +35,7 @@ cd $DAMASK_ROOT >/dev/null; BRANCH=$(git branch 2>/dev/null| grep -E '^\* '); cd
 
 PATH=${DAMASK_ROOT}/bin:$PATH
 
-SOLVER=$(type -p DAMASK_spectral || true 2>/dev/null)
+SOLVER=$(type -p DAMASK_grid || true 2>/dev/null)
 [ "x$SOLVER" == "x" ] && SOLVER=$(blink 'Not found!')
 
 [ "x$DAMASK_NUM_THREADS" == "x" ] && DAMASK_NUM_THREADS=1

env/DAMASK.zsh

@@ -27,7 +27,7 @@ cd $DAMASK_ROOT >/dev/null; BRANCH=$(git branch 2>/dev/null| grep -E '^\* '); cd
 
 PATH=${DAMASK_ROOT}/bin:$PATH
 
-SOLVER=$(which DAMASK_spectral || true 2>/dev/null)
+SOLVER=$(which DAMASK_grid || true 2>/dev/null)
 [[ "x$SOLVER" == "x" ]] && SOLVER=$(blink 'Not found!')
 
 [[ "x$DAMASK_NUM_THREADS" == "x" ]] && DAMASK_NUM_THREADS=1

examples/ConfigFiles/debug.config

@@ -1,24 +0,0 @@
-### debugging parameters ###
-
-# example:
-# --------
-# mesh    basic extensive             # switches on the "basic" and "extensive" debugging in mesh-related functions/subroutines
-#
-
-debug                                 # debug.f90,           possible values: basic, extensive
-math                                  # math.f90,            possible value:  basic
-FEsolving                             # FEsolving.f90,       possible value:  basic
-mesh                                  # mesh.f90,            possible value:  basic, extensive
-material                              # material.f90,        possible values: basic, extensive
-lattice                               # lattice.f90,         possible value:  basic
-constitutive                          # constitutive_*.f90   possible values: basic, extensive, selective
-crystallite                           # crystallite.f90      possible values: basic, extensive, selective
-homogenization                        # homogenization_*.f90 possible values: basic, extensive, selective
-CPFEM                                 # CPFEM.f90            possible values: basic, extensive, selective
-spectral                              # DAMASK_spectral.f90  possible values: basic, fft, restart, divergence, rotation, petsc
-marc                                  # MSC.MARC FEM solver  possible values: basic 
-#
-# Parameters for selective
-element          1                    # selected element for debugging (synonymous: "el", "e")
-integrationpoint 1                    # selected integration point for debugging (synonymous: "ip", "i")
-grain            1                    # selected grain at ip for debugging (synonymous: "gr", "g")

examples/ConfigFiles/debug.yaml

@@ -0,0 +1,20 @@
+### debugging parameters ###
+## case sensitive keys
+# example:
+# --------
+# mesh:   [basic, extensive]             # switches on the "basic" and "extensive" debugging in mesh-related functions/subroutines
+#
+
+mesh:           [basic,extensive]                   # mesh.f90,            possible value:  basic, extensive
+material:       [basic, extensive]                  # material.f90,        possible values: basic, extensive
+constitutive:   [basic, extensive, selective]       # constitutive_*.f90   possible values: basic, extensive, selective
+crystallite:    [basic, extensive, selective]       # crystallite.f90      possible values: basic, extensive, selective
+homogenization: [basic, extensive, selective]       # homogenization_*.f90 possible values: basic, extensive, selective
+cpfem:          [basic, extensive, selective]       # CPFEM.f90            possible values: basic, extensive, selective
+grid:           [basic, fft, restart, divergence, rotation, petsc]                              # DAMASK_spectral.f90  possible values: basic, fft, restart, divergence, rotation, petsc
+marc:           [basic]                                  # MSC.MARC FEM solver  possible values: basic 
+#
+# Parameters for selective
+element:          1                    # selected element for debugging 
+integrationpoint: 1                    # selected integration point for debugging 
+grain:            1                    # selected grain at ip for debugging

examples/ConfigFiles/numerics.config

@@ -1,75 +0,0 @@
-### numerical parameters ###
-
-relevantStrain            1.0e-7       # strain increment considered significant (used by crystallite to determine whether strain inc is considered significant)
-defgradTolerance          1.0e-7       # deviation of deformation gradient that is still allowed (used by CPFEM to determine outdated ffn1)
-iJacoStiffness            1            # frequency of stiffness update
-iJacoLpresiduum           1            # frequency of Jacobian update of residuum in Lp
-pert_Fg                   1.0e-7       # deformation gradient perturbation for grain tangent
-pert_method               1            # perturbation method (1 = forward, 2 = backward or 3 = central)
-integrator                1            # integration method (1 = Fixed Point Iteration, 2 = Euler, 3 = Adaptive Euler, 4 = classical 4th order Runge-Kutta, 5 = 5th order Runge-Kutta Cash-Karp)
-integratorStiffness       1            # integration method used for stiffness (1 = Fixed Point Iteration, 2 = Euler, 3 = Adaptive Euler, 4 = classical 4th order Runge-Kutta, 5 = 5th order Runge-Kutta Cash-Karp)
-unitlength                1            # physical length of one computational length unit
-usepingpong               1            # use the ping pong (collect <-> calc) scheme
-
-## crystallite numerical parameters ##
-nCryst                    20           # crystallite loop limit (only for debugging info, loop limit is determined by "subStepMinCryst")
-subStepMinCryst           1.0e-3       # minimum (relative) size of sub-step allowed during cutback in crystallite
-subStepSizeCryst          0.25         # size of substep when cutback introduced in crystallite (value between 0 and 1)
-stepIncreaseCryst         1.5          # increase of next substep size when previous substep converged in crystallite (value higher than 1)
-nState                    10           # state loop limit
-nStress                   40           # stress loop limit
-rTol_crystalliteState     1.0e-6       # relative tolerance in crystallite state loop (abs tol provided by constitutive law)
-rTol_crystalliteStress    1.0e-6       # relative tolerance in crystallite stress loop (Lp residuum)
-aTol_crystalliteStress    1.0e-8       # absolute tolerance in crystallite stress loop (Lp residuum!)
-rTol_crystalliteTemperature 1.0e-6     # relative tolerance in crystallite state/temperature loop
-
-## homogenization numerical parameters ##
-nHomog                    20           # homogenization loop limit (only for debugging info, loop limit is determined by "subStepMinHomog")
-subStepMinHomog           1.0e-3       # minimum (relative) size of sub-step allowed during cutback in homogenization
-subStepSizeHomog          0.25         # size of substep when cutback introduced in homogenization (value between 0 and 1)
-stepIncreaseHomog         1.5          # increase of next substep size when previous substep converged in homogenization (value higher than 1)
-nMPstate                  10           # materialpoint state loop limit
-
-## RGC scheme numerical parameters ##
-aTol_RGC                  1.0e+4       # absolute tolerance of RGC residuum (in Pa)
-rTol_RGC                  1.0e-3       # relative ...
-aMax_RGC                  1.0e+10      # absolute upper-limit of RGC residuum (in Pa)
-rMax_RGC                  1.0e+2       # relative ...
-perturbPenalty_RGC        1.0e-7       # perturbation for computing penalty tangent
-maxRelaxation_RGC         1.0e+0       # threshold of maximum relaxation vector increment (if exceed this then cutback)
-
-relevantMismatch_RGC      1.0e-5       # minimum threshold of mismatch
-
-viscosityPower_RGC        1.0e+0       # power (sensitivity rate) of numerical viscosity in RGC scheme
-viscosityModulus_RGC      0.0e+0       # stress modulus of RGC numerical viscosity (zero = without numerical viscosity)
-                                       # suggestion: larger than the aTol_RGC but still far below the expected flow stress of material
-refRelaxationRate_RGC     1.0e-3       # reference rate of relaxation (about the same magnitude as straining rate, possibly a bit higher)
-
-maxVolDiscrepancy_RGC     1.0e-5       # maximum allowable relative volume discrepancy
-volDiscrepancyMod_RGC     1.0e+12
-discrepancyPower_RGC      5.0
-
-random_seed               0            # any integer larger than zero seeds the random generator, otherwise random seeding
-
-## spectral parameters ##
-err_div_tolAbs            1.0e-3       # absolute tolerance for fulfillment of stress equilibrium
-err_div_tolRel            5.0e-4       # relative tolerance for fulfillment of stress equilibrium
-err_curl_tolAbs           1.0e-12      # absolute tolerance for fulfillment of strain compatibility
-err_curl_tolRel           5.0e-4       # relative tolerance for fulfillment of strain compatibility
-err_stress_tolAbs         1.0e3        # absolute tolerance for fulfillment of stress BC
-err_stress_tolRel         0.01         # relative tolerance for fulfillment of stress BC
-fftw_timelimit           -1.0          # timelimit of plan creation for FFTW, see manual on www.fftw.org, Default -1.0: disable timelimit
-rotation_tol              1.0e-12      # tolerance of rotation specified in loadcase, Default 1.0e-12: first guess
-fftw_plan_mode            FFTW_PATIENT # reads the planing-rigor flag, see manual on www.fftw.org, Default FFTW_PATIENT: use patient planner flag    
-itmax                     250          # Maximum iteration number
-itmin                     2            # Minimum iteration number
-maxCutBack                3            # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc) 
-memory_efficient          1            # Precalculate Gamma-operator (81 double per point)
-update_gamma              0            # Update Gamma-operator with current dPdF (not possible if memory_efficient=1)
-divergence_correction     2            # Use size-independent divergence criterion 
-spectralsolver            basicPETSc   # Type of spectral solver (basicPETSc/polarisation)
-spectralfilter            none         # Type of filtering method to mitigate Gibb's phenomenon (none, cosine, ...)
-petsc_options             -snes_type ngmres -snes_ngmres_anderson # PetSc solver options
-regridMode                0            # 0: no regrid; 1: regrid if DAMASK doesn't converge; 2: regrid if DAMASK or BVP Solver doesn't converge 
-polarAlpha                1.0          # polarization scheme parameter 0.0 < alpha < 2.0. alpha = 1.0 ==> AL scheme, alpha = 2.0 ==> accelerated scheme 
-polarBeta                 1.0          # polarization scheme parameter 0.0 < beta < 2.0. beta = 1.0 ==> AL scheme, beta = 2.0 ==> accelerated scheme 

examples/ConfigFiles/numerics.yaml

@@ -0,0 +1,89 @@
+# Available numerical parameters
+# Case sensitive keys
+
+homogenization:
+  mech:
+    RGC: 
+     atol:                     1.0e+4       # absolute tolerance of RGC residuum (in Pa)
+     rtol:                     1.0e-3       # relative ...
+     amax:                     1.0e+10      # absolute upper-limit of RGC residuum (in Pa)
+     rmax:                     1.0e+2       # relative ...
+     perturbpenalty:           1.0e-7       # perturbation for computing penalty tangent
+     relevantmismatch:         1.0e-5       # minimum threshold of mismatch
+     viscositypower:           1.0e+0       # power (sensitivity rate) of numerical viscosity in RGC scheme
+     viscositymodulus:         0.0e+0       # stress modulus of RGC numerical viscosity (zero = without numerical viscosity)
+                                            # suggestion: larger than the aTol_RGC but still far below the expected flow stress of material
+     refrelaxationrate:        1.0e-3       # reference rate of relaxation (about the same magnitude as straining rate, possibly a bit higher)
+     maxrelaxationrate:        1.0e+0       # threshold of maximum relaxation vector increment (if exceed this then cutback)
+     maxvoldiscrepancy:        1.0e-5       # maximum allowable relative volume discrepancy
+     voldiscrepancymod:        1.0e+12
+     discrepancypower:         5.0
+  
+  generic:
+     subStepMin:               1.0e-3       # minimum (relative) size of sub-step allowed during cutback in homogenization
+     subStepSize:              0.25         # size of substep when cutback introduced in homogenization (value between 0 and 1)
+     stepIncrease:             1.5          # increase of next substep size when previous substep converged in homogenization (value higher than 1)
+     nMPstate:                 10           # materialpoint state loop limit
+
+grid:
+  eps_div_atol:                1.0e-3       # absolute tolerance for fulfillment of stress equilibrium
+  eps_div_rtol:                5.0e-4       # relative tolerance for fulfillment of stress equilibrium
+  eps_curl_atol:               1.0e-12      # absolute tolerance for fulfillment of strain compatibility
+  eps_curl_rtol:               5.0e-4       # relative tolerance for fulfillment of strain compatibility
+  eps_stress_atol:             1.0e3        # absolute tolerance for fulfillment of stress BC
+  eps_stress_rtol:             0.01         # relative tolerance for fulfillment of stress BC
+  eps_damage_atol:             1.0e-2       # absolute tolerance for damage evolution
+  eps_damage_rtol:             1.0e-6       # relative tolerance for damage evolution
+  eps_thermal_atol:            1.0e-2       # absolute tolerance for thermal equilibrium
+  eps_thermal_rtol:            1.0e-6       # relative tolerance for thermal equilibrium
+  itmax:                       250          # Maximum iteration number
+  itmin:                       2            # Minimum iteration number
+  fftw_timelimit:              -1.0          # timelimit of plan creation for FFTW, see manual on www.fftw.org, Default -1.0: disable timelimit
+  fftw_plan_mode:              FFTW_PATIENT # reads the planing-rigor flag, see manual on www.fftw.org, Default FFTW_PATIENT: use patient planner flag    
+  maxCutBack:                  3            # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc) 
+  maxStaggeredIter:            10           # max number of field level staggered iterations 
+
+  memory_efficient:            1            # Precalculate Gamma-operator (81 double per point)
+  update_gamma:                false        # Update Gamma-operator with current dPdF (not possible if memory_efficient=1)
+  divergence_correction:       2            # Use size-independent divergence criterion 
+  derivative:                  continuous   # Approximation used for derivatives in Fourier space
+  solver:                      Basic        # Type of spectral solver (BasicPETSc/Polarisation/FEM)
+  petsc_options:               -snes_type ngmres -snes_ngmres_anderson # PetSc solver options
+  alpha:                       1.0          # polarization scheme parameter 0.0 < alpha < 2.0. alpha = 1.0 ==> AL scheme, alpha = 2.0 ==> accelerated scheme 
+  beta:                        1.0          # polarization scheme parameter 0.0 < beta < 2.0. beta = 1.0 ==> AL scheme, beta = 2.0 ==> accelerated scheme 
+
+mesh:
+  maxCutBack:                  3            # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc) 
+  maxStaggeredIter:            10           # max number of field level staggered iterations 
+  structorder:                 2            # order of displacement shape functions (when mesh is defined)
+  bbarstabilisation:           false 
+  integrationorder:            2            # order of quadrature rule required (when mesh is defined)
+  itmax:                       250          # Maximum iteration number
+  itmin:                       2            # Minimum iteration number
+  eps_struct_atol:             1.0e-10      # absolute tolerance for mechanical equilibrium
+  eps_struct_rtol:             1.0e-4       # relative tolerance for mechanical equilibrium
+ 
+crystallite:
+  subStepMin:                  1.0e-3       # minimum (relative) size of sub-step allowed during cutback in crystallite
+  subStepSize:                 0.25         # size of substep when cutback introduced in crystallite (value between 0 and 1)
+  stepIncrease:                1.5          # increase of next substep size when previous substep converged in crystallite (value higher than 1)
+  subStepSizeLp:               0.5          # size of first substep when cutback in Lp calculation
+  subStepSizeLi:               0.5          # size of first substep when cutback in Li calculation
+  nState:                      10           # state loop limit
+  nStress:                     40           # stress loop limit
+  rtol_State:                  1.0e-6       # relative tolerance in crystallite state loop (abs tol provided by constitutive law)
+  rtol_Stress:                 1.0e-6       # relative tolerance in crystallite stress loop (Lp residuum)
+  atol_Stress:                 1.0e-8       # absolute tolerance in crystallite stress loop (Lp residuum!)
+  integrator:                  FPI          # integration method (FPI = Fixed Point Iteration, Euler = Euler, AdaptiveEuler = Adaptive Euler, RK4 = classical 4th order Runge-Kutta, RKCK45 = 5th order Runge-Kutta Cash-Karp)
+  iJacoLpresiduum:             1            # frequency of Jacobian update of residuum in Lp
+
+commercialFEM:
+  ijacostiffness:              1            # frequency of stiffness update
+  unitlength:                  1            # physical length of one computational length unit
+
+generic:
+  charLength:                  1.0          # characteristic length scale for gradient problems.
+  random_seed:                 0            # fixed seeding for pseudo-random number generator, Default 0: use random seed.
+  residualStiffness:           1.0e-6       # non-zero residual damage.
+
+

examples/ConfigFiles/rollingTexture.linearODF

@@ -2,7 +2,7 @@
 # Header: Project1::test1000::All data::Binned: Size=5.0, HW=5.0   4/15/2015
 # Bin Size: 5.0º
 # Gaussian Smoothing: 5.0º
-phi1     Phi    phi2 intensity
+1_euler 2_euler 3_euler intensity
   2.50   2.50   2.50 0.980476
   2.50   2.50   7.50 0.773179
   2.50   2.50  12.50 0.393272

examples/SpectralMethod/Polycrystal/numerics.config

@@ -1,2 +0,0 @@
-itmin 4
-itmax 40

examples/SpectralMethod/Polycrystal/numerics.yaml

@@ -0,0 +1,3 @@
+grid:
+  itmin: 4
+  itmax: 40

installation/mods_MarcMentat/2018.1/Marc_tools/comp_damask_hmp

@@ -50,3 +50,4 @@ echo "program: $program"
     }
     /bin/rm $userobj
     /bin/rm $DIRJOB/*.mod
+    /bin/rm $DIRJOB/*.smod

installation/mods_MarcMentat/2018.1/Marc_tools/comp_damask_lmp

@@ -50,3 +50,4 @@ echo "program: $program"
     }
     /bin/rm $userobj
     /bin/rm $DIRJOB/*.mod
+    /bin/rm $DIRJOB/*.smod

installation/mods_MarcMentat/2018.1/Marc_tools/comp_damask_mp

@@ -50,3 +50,4 @@ echo "program: $program"
     }
     /bin/rm $userobj
     /bin/rm $DIRJOB/*.mod
+    /bin/rm $DIRJOB/*.smod

installation/mods_MarcMentat/2018.1/Marc_tools/run_damask_hmp

@@ -3267,6 +3267,7 @@ else
 fi
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 
 #
 # run marc
@@ -3599,6 +3600,7 @@ else # if test $link
 fi   # if test $link
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 
 #
 # run marc
@@ -3933,6 +3935,7 @@ else # if test $link
 fi   # if test $link
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 # done if no job id given
 if test -z "$jid"
 then

installation/mods_MarcMentat/2018.1/Marc_tools/run_damask_lmp

@@ -3267,6 +3267,7 @@ else
 fi
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 
 #
 # run marc
@@ -3599,6 +3600,7 @@ else # if test $link
 fi   # if test $link
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 
 #
 # run marc
@@ -3933,6 +3935,7 @@ else # if test $link
 fi   # if test $link
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 # done if no job id given
 if test -z "$jid"
 then

installation/mods_MarcMentat/2018.1/Marc_tools/run_damask_mp

@@ -3267,6 +3267,7 @@ else
 fi
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 
 #
 # run marc
@@ -3599,6 +3600,7 @@ else # if test $link
 fi   # if test $link
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 
 #
 # run marc
@@ -3933,6 +3935,7 @@ else # if test $link
 fi   # if test $link
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 # done if no job id given
 if test -z "$jid"
 then

installation/mods_MarcMentat/2018/Marc_tools/comp_damask_hmp

@@ -50,3 +50,4 @@ echo "program: $program"
     }
     /bin/rm $userobj
     /bin/rm $DIRJOB/*.mod
+    /bin/rm $DIRJOB/*.smod

installation/mods_MarcMentat/2018/Marc_tools/comp_damask_lmp

@@ -50,3 +50,4 @@ echo "program: $program"
     }
     /bin/rm $userobj
     /bin/rm $DIRJOB/*.mod
+    /bin/rm $DIRJOB/*.smod

installation/mods_MarcMentat/2018/Marc_tools/comp_damask_mp

@@ -50,3 +50,4 @@ echo "program: $program"
     }
     /bin/rm $userobj
     /bin/rm $DIRJOB/*.mod
+    /bin/rm $DIRJOB/*.smod

installation/mods_MarcMentat/2018/Marc_tools/run_damask_hmp

@@ -3267,6 +3267,7 @@ else
 fi
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 
 #
 # run marc
@@ -3599,6 +3600,7 @@ else # if test $link
 fi   # if test $link
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 
 #
 # run marc
@@ -3933,6 +3935,7 @@ else # if test $link
 fi   # if test $link
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 # done if no job id given
 if test -z "$jid"
 then

installation/mods_MarcMentat/2018/Marc_tools/run_damask_lmp

@@ -3267,6 +3267,7 @@ else
 fi
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 
 #
 # run marc
@@ -3599,6 +3600,7 @@ else # if test $link
 fi   # if test $link
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 
 #
 # run marc
@@ -3933,6 +3935,7 @@ else # if test $link
 fi   # if test $link
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 # done if no job id given
 if test -z "$jid"
 then

installation/mods_MarcMentat/2018/Marc_tools/run_damask_mp

@@ -3267,6 +3267,7 @@ else
 fi
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 
 #
 # run marc
@@ -3599,6 +3600,7 @@ else # if test $link
 fi   # if test $link
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 
 #
 # run marc
@@ -3933,6 +3935,7 @@ else # if test $link
 fi   # if test $link
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 # done if no job id given
 if test -z "$jid"
 then

installation/mods_MarcMentat/2019.1/Marc_tools/comp_damask_hmp

@@ -0,0 +1,53 @@
+#!/bin/ksh
+# 1st arg: $DIR
+# 2nd arg: $DIRJOB
+# 3rd arg: $user
+# 4th arg: $program
+DIR=$1
+user=$3
+program=$4
+usernoext=$user
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+
+# add BLAS options for linking
+  BLAS="%BLAS%"
+
+. $DIR/tools/include
+DIRJOB=$2
+cd $DIRJOB
+echo "Compiling and linking user subroutine $user on host `hostname`"
+echo "program: $program"
+        $DFORTHIGHMP $user || \
+		{
+		echo "$0: compile failed for $user"
+		exit 1
+		}
+        /bin/rm $program 2>/dev/null
+        userobj=$usernoext.o
+
+
+    $LOAD ${program}  $DIR/lib/main.o\
+    $DIR/lib/blkdta.o $DIR/lib/comm?.o \
+    ${userobj-} \
+    $DIR/lib/srclib.a \
+    $MNFLIBS \
+    $MDUSER  \
+    ../lib/mdsrc.a \
+    ../lib/mcvfit.a \
+    $STUBS \
+    ${SOLVERLIBS} \
+    $TKLIBS \
+    $MRCLIBS \
+    $METISLIBS \
+    $BLAS   \
+    $SYSLIBS          || \
+    {
+    echo "$0: link failed for $usernoext.o on host `hostname`"
+    exit 1
+    }
+    /bin/rm $userobj
+	/bin/rm $DIRJOB/*.mod
+	/bin/rm $DIRJOB/*.smod

installation/mods_MarcMentat/2019.1/Marc_tools/comp_damask_lmp

@@ -0,0 +1,53 @@
+#!/bin/ksh
+# 1st arg: $DIR
+# 2nd arg: $DIRJOB
+# 3rd arg: $user
+# 4th arg: $program
+DIR=$1
+user=$3
+program=$4
+usernoext=$user
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+
+# add BLAS options for linking
+  BLAS="%BLAS%"
+
+. $DIR/tools/include
+DIRJOB=$2
+cd $DIRJOB
+echo "Compiling and linking user subroutine $user on host `hostname`"
+echo "program: $program"
+        $DFORTRANLOWMP $user || \
+		{
+		echo "$0: compile failed for $user"
+		exit 1
+		}
+        /bin/rm $program 2>/dev/null
+        userobj=$usernoext.o
+
+
+    $LOAD ${program}  $DIR/lib/main.o\
+    $DIR/lib/blkdta.o $DIR/lib/comm?.o \
+    ${userobj-} \
+    $DIR/lib/srclib.a \
+    $MNFLIBS \
+    $MDUSER  \
+    ../lib/mdsrc.a \
+    ../lib/mcvfit.a \
+    $STUBS \
+    ${SOLVERLIBS} \
+    $TKLIBS \
+    $MRCLIBS \
+    $METISLIBS \
+    $BLAS   \
+    $SYSLIBS          || \
+    {
+    echo "$0: link failed for $usernoext.o on host `hostname`"
+    exit 1
+    }
+    /bin/rm $userobj
+	/bin/rm $DIRJOB/*.mod
+	/bin/rm $DIRJOB/*.smod

installation/mods_MarcMentat/2019.1/Marc_tools/comp_damask_mp

@@ -0,0 +1,53 @@
+#!/bin/ksh
+# 1st arg: $DIR
+# 2nd arg: $DIRJOB
+# 3rd arg: $user
+# 4th arg: $program
+DIR=$1
+user=$3
+program=$4
+usernoext=$user
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+
+# add BLAS options for linking
+  BLAS="%BLAS%"
+
+. $DIR/tools/include
+DIRJOB=$2
+cd $DIRJOB
+echo "Compiling and linking user subroutine $user on host `hostname`"
+echo "program: $program"
+        $DFORTRANMP $user || \
+		{
+		echo "$0: compile failed for $user"
+		exit 1
+		}
+        /bin/rm $program 2>/dev/null
+        userobj=$usernoext.o
+
+
+    $LOAD ${program}  $DIR/lib/main.o\
+    $DIR/lib/blkdta.o $DIR/lib/comm?.o \
+    ${userobj-} \
+    $DIR/lib/srclib.a \
+    $MNFLIBS \
+    $MDUSER  \
+    ../lib/mdsrc.a \
+    ../lib/mcvfit.a \
+    $STUBS \
+    ${SOLVERLIBS} \
+    $TKLIBS \
+    $MRCLIBS \
+    $METISLIBS \
+    $BLAS   \
+    $SYSLIBS          || \
+    {
+    echo "$0: link failed for $usernoext.o on host `hostname`"
+    exit 1
+    }
+    /bin/rm $userobj
+	/bin/rm $DIRJOB/*.mod
+	/bin/rm $DIRJOB/*.smod

installation/mods_MarcMentat/2019.1/Marc_tools/comp_user.original

@@ -0,0 +1,41 @@
+#!/bin/ksh
+# 1st arg: $DIR
+# 2nd arg: $DIRJOB
+# 3rd arg: $user
+# 4th arg: $program
+DIR=$1
+user=$3
+program=$4
+. $DIR/tools/include
+DIRJOB=$2
+cd $DIRJOB
+echo "Compiling and linking user subroutine $user.f on host `hostname`"
+echo "program: $program"
+        $FORTRAN $user.f || \
+		{
+		echo "$0: compile failed for $user.f"
+		exit 1
+		}
+        /bin/rm $program 2>/dev/null
+        userobj=$user.o
+
+
+    $LOAD ${program}  $DIR/lib/main.o\
+    $DIR/lib/blkdta.o $DIR/lib/comm?.o \
+    ${userobj-} \
+    $DIR/lib/srclib.a \
+    $MNFLIBS \
+    $MDUSER  \
+    ../lib/mdsrc.a \
+    ../lib/mcvfit.a \
+    $STUBS \
+    ${SOLVERLIBS} \
+    $TKLIBS \
+    $MRCLIBS \
+    $METISLIBS \
+    $SYSLIBS          || \
+    {
+    echo "$0: link failed for $user.o on host `hostname`"
+    exit 1
+    }
+    /bin/rm $userobj

installation/mods_MarcMentat/2019.1/Marc_tools/include_linux64

@@ -0,0 +1,818 @@
+#
+#                 General definitions for the Marc 2019 FP1 version
+#
+#                         EM64T
+#
+#                         Linux RedHat 7.1, 7.3 / SuSE 11 SP4, 12 SP1
+#
+#                         64 bit MPI version
+#
+#                         Intel(R) Fortran Intel(R) 64 Compiler XE for applications 
+#                         running on Intel(R) 64, Version 17.0.5.239 Build 20170817
+#
+#                         Intel(R) C Intel(R) 64 Compiler XE for applications 
+#                         running on Intel(R) 64, Version 17.0.5.239 Build 20170817
+#
+#                         To check the O/S level, type:
+#                           uname -a
+#
+#                         Distributed parallel MPI libraries:
+#                         1) HP MPI 2.3
+#                             To check the mpi version, type:
+#                               mpirun -version
+#                         2) Intel MPI 2017.1
+#                             To check the mpi version, type:
+#                               mpiexec.hydra -version
+#
+#                         To check the Compiler level, type using the compiler
+#                         installation path:
+#                           ifort -V
+#                           icc -V
+#
+#  REMARKS      : This file contains the definitions of variables used during
+#                 compilation loading and use of the MARC programmes . The
+#                 current machine type is identified by means of the variable
+#                 MACHINE , defined below. 
+#
+#
+# MPI_ROOT: root directory in which mpi shared libraries, etc. are located
+# DIRJOB  : directory in which spawned jobs should look for Marc input
+# MPI_ARCH: system architecture
+# MPI_EPATH: path where executable resides
+#
+REVISION="VERSION, BUILD"
+HOSTNAME=`hostname`
+
+# find available memory in Mbyte on the machine
+#   can be set explicitly
+MEMLIMIT=`free -m | awk '/Mem:/ {print $2}'`
+
+# set _OEM_NASTRAN to 1 for MD Nastran build
+# override _OEM_NASTRAN setting with MARC_MD_NASTRAN environment variable
+_OEM_NASTRAN="${MARC_MD_NASTRAN:-0}"
+
+# uncomment the following line for an autoforge build
+#AUTOFORGE=1
+AUTOFORGE=0
+export AUTOFORGE
+
+# integer size
+if test "$MARC_INTEGER_SIZE" = "" ; then
+ INTEGER_PATH=
+else
+ INTEGER_PATH=/$MARC_INTEGER_SIZE
+fi
+
+FCOMP=ifort
+INTELPATH="/opt/intel/compilers_and_libraries_2017/linux"
+
+# find the root directory of the compiler installation:
+# - if ifort is found in $PATH, then the root directory is derived
+#   from the path to ifort
+# - if ifort is not found in $PATH, the root directory is assumed
+#   to be $INTELPATH and the directory in which ifort is found is
+#   added to $PATH
+FCOMPPATH=`which "$FCOMP" 2>/dev/null`
+if test -n "$FCOMPPATH"; then
+ # derive the root directory from $FCOMPPATH
+ FCOMPROOT="${FCOMPPATH%/bin/intel64/$FCOMP}"
+ if test "$FCOMPROOT" = "$FCOMPPATH"; then
+  FCOMPROOT="${FCOMPPATH%/bin/$FCOMP}"
+ fi
+ if test "$FCOMPROOT" = "$FCOMPPATH"; then
+  FCOMPROOT=
+ fi
+elif test -d "$INTELPATH"; then
+ # check for compiler in $INTELPATH
+ if test -d "$INTELPATH/bin/intel64" -a \
+         -x "$INTELPATH/bin/intel64/$FCOMP" ; then
+  FCOMPROOT="$INTELPATH"
+  PATH="$INTELPATH/bin/intel64:$PATH"
+ elif test -d "$INTELPATH/bin" -a \
+           -x "$INTELPATH/bin/$FCOMP"; then
+  FCOMPROOT="$INTELPATH"
+  PATH="$INTELPATH/bin:$PATH"
+ else
+  FCOMPROOT=
+ fi
+else
+ FCOMPROOT=
+fi
+
+# DAMASK uses the HDF5 compiler wrapper around the Intel compiler
+H5FC="$(h5fc -shlib -show)"
+HDF5_LIB=${H5FC//ifort/}
+FCOMP="$H5FC -DDAMASK_HDF5"
+
+# AEM
+if test "$MARCDLLOUTDIR" = ""; then
+ DLLOUTDIR="$MARC_LIB"
+else
+ DLLOUTDIR="$MARCDLLOUTDIR"
+fi
+
+# settings for MKL
+if test "$IMKLDIR" = ""; then
+  MARC_MKL="$FCOMPROOT/mkl/lib/intel64"
+else
+  MARC_MKL=$IMKLDIR/lib/intel64
+fi
+
+#
+# settings for Metis
+#
+METIS="-I$METIS_SOURCE/include"
+METISLIBS="$METISLIB_DIR/libmarcddm.a $METISLIB_DIR/libmarcmetis.a "
+
+#
+# settings for MPI
+#
+# RCP and RSH are used for parallel network runs
+#    replace with similar commands like rsh if needed
+RCP=/usr/bin/scp
+RSH=/usr/bin/ssh
+#
+
+
+MPI_DEFAULT=intelmpi
+MPI_OTHER=hpmpi
+
+MPITYPE=$MPI_DEFAULT
+
+if test $AUTOFORGE
+then
+ if test $AUTOFORGE = 1
+ then
+  MPITYPE=none
+ fi
+fi
+
+
+# overrule MPITYPE setting with environmental variable MARC_MPITYPE
+if test $MARC_MPITYPE
+then
+ MPITYPE=$MARC_MPITYPE
+fi
+
+# always set MPITYPE to none for MD Nastran
+if test "$_OEM_NASTRAN" -ne 0
+then
+ MPITYPE=none
+fi
+
+# Edit following lines to build with GPGPU version of BCS Solver for
+# NVIDIA platforms
+#BCSGPUSOLVER=NONE
+BCSGPUSOLVER=BCSGPU
+
+# Edit following lines to set the openssl library
+if test "$OPENSSL" != "NONE" 
+then
+  OPENSSL_LIB="$MARC_LIB/libcrypto.a"
+fi
+OPENSSL_INCLUDE=-I"$MARC_OPENSSL/include/"
+
+MARCHDF_HDF=HDF
+#MARCHDF_HDF=NONE
+if test "$MARCHDF_HDF" = "HDF"; then
+ HDF_INCLUDE="-I$MARC_HDF/include"
+ HDF_LIBS="$MARC_LIB/libhdf5_fortran.so.100 $MARC_LIB/libhdf5.so.101"
+fi
+
+# activate contact component build if flagged
+AEM_DLL=0
+if test "$AEM_BUILD" = "ON" ; then
+ AEM_DLL=1
+ LINK_MARC_DLL="-shared -fPIC"
+ EXT_DLL="so"
+ MPITYPE=none
+ MPI_OTHER=
+ BCSGPUSOLVER=NONE
+ MUMPSSOLVER=NONE
+ CASISOLVER=NONE
+fi
+
+SOLVERFLAGS=
+if test "$BCSGPUSOLVER" = BCSGPU
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DBCSGPU -DCUDA"
+  BCS_DIR=bcsgpusolver
+else
+  BCS_DIR=bcssolver
+fi
+#
+# settings for MPI
+#
+DDM=
+if test $MPITYPE != none
+then
+ if test $MPITYPE = hpmpi
+ then
+  FCOMPMPI=mpif90
+  export MPI_ROOT=$MARC_HPMPI
+  export MPI_REMSH=$RSH
+  export MPI_F77=$FCOMP
+  ARCHITECTURE=linux_amd64
+  DDM="-I$MPI_ROOT/include/64 -DDDM -DHPMPI"
+  MPI_CLEAN=
+  export MPI_EPATH=$MARC_BIN
+  export LD_LIBRARY_PATH=$MPI_ROOT/lib/$ARCHITECTURE:$MARC_LIB:$MARC_LIB_SHARED:$LD_LIBRARY_PATH
+  export MPIHPSPECIAL="-e MPI_FLAGS=E,T,y1"
+#  Below line is moved in run_marc file
+#  export MPIHPSPECIAL="$MPIHPSPECIAL -e LD_LIBRARY_PATH=$LD_LIBRARY_PATH"
+  export MPIHPSPECIAL="$MPIHPSPECIAL -e BINDIR=$MARC_BIN"
+  if test -n "$MSC_LICENSE_FILE"
+  then
+   export MPIHPSPECIAL="$MPIHPSPECIAL -e MSC_LICENSE_FILE=$MSC_LICENSE_FILE"
+  fi
+  if test -n "$LM_LICENSE_FILE"
+  then
+   export MPIHPSPECIAL="$MPIHPSPECIAL -e LM_LICENSE_FILE=$LM_LICENSE_FILE"
+  fi
+  export MPIHPSPECIAL="$MPIHPSPECIAL -e MPI_LIC_CHECKER=$MPI_ROOT/bin/licensing/amd64_s8/lichk.x"
+  RUN_JOB2="$MPI_ROOT/bin/mpirun ${MPIRUNOPTIONS} -prot -f "
+  RUN_JOB1="$MPI_ROOT/bin/mpirun ${MPIRUNOPTIONS} -prot -w $MPIHPSPECIAL -np "
+  RUN_JOB0=
+ fi
+ if test $MPITYPE = intelmpi
+ then
+  INTELMPI_VERSION=HYDRA
+  FCOMPMPI=mpiifort
+  MPI_ROOT=$MARC_INTELMPI
+  DDM="-I${MPI_ROOT}/include -DDDM"
+  PATH=$MPI_ROOT/bin:$PATH
+  export PATH
+  LD_LIBRARY_PATH=$MPI_ROOT/lib:$LD_LIBRARY_PATH
+  export LD_LIBRARY_PATH
+  if test $INTELMPI_VERSION = HYDRA
+  then
+    RUN_JOB1="${MPI_ROOT}/bin/mpiexec.hydra -genvall -n "
+    RUN_JOB2="${MPI_ROOT}/bin/mpiexec.hydra -genvall"
+  else
+    RUN_JOB1="${MPI_ROOT}/bin/mpiexec -n "
+    RUN_JOB2="${MPI_ROOT}/bin/mpiexec -configfile "
+  fi
+  RUN_JOB0=
+  MPI_CLEAN=
+  MPI_EPATH=$MARC_BIN
+  MPIR_HOME=$MPI_ROOT
+  MPICH_F77=$FCOMP
+  MPICH_F77LINKER=$FCOMP
+  export MPI_ROOT MPI_EPATH MPIR_HOME MPICH_F77 MPICH_F77LINKER
+  I_MPI_PIN_DOMAIN=node
+  export I_MPI_PIN_DOMAIN
+ fi
+else
+  MPI_ROOT=$MARC_DUMMYMPI
+  export MPI_ROOT=$MARC_DUMMYMPI
+  DDM="-I$MPI_ROOT/include"
+fi
+
+#
+#  variables for the "maintain" script
+#
+
+MACHINENAME=LINUX
+MACHINE64BIT=yes
+MACHINE=Linux_EM64T
+DEV=/dev/tape
+GETLOG="whoami"
+CLEAR="clear"
+MY_UNAME=`uname -a`
+
+# Edit following 2 lines to build with VKI Solver
+#VKISOLVER=VKI
+VKISOLVER=NONE
+
+# Edit following 2 lines to build with CASI Solver
+CASISOLVER=CASI
+if test "$MARC_CASISOLVER" = "NONE" ; then
+  CASISOLVER=NONE
+fi
+#CASISOLVER=NONE
+
+# Edit following 2 lines to build with MF2 Solver
+MF2SOLVER=NONE
+#MF2SOLVER=SERIAL
+#MF2SOLVER=MF2PARALLEL
+
+# Edit following lines to build with Intel(c) Multithreaded solver (PARDISO)
+#INTELSOLVER=NONE
+INTELSOLVER=PARDISO
+
+# Edit following lines to build with MUMPS
+if test "$MARC_INTEGER_SIZE" = "i4" ; then
+ #MUMPSSOLVER=NONE
+ MUMPSSOLVER=MUMPS
+else
+ #MUMPSSOLVER=NONE
+ MUMPSSOLVER=MUMPS
+fi
+
+# Edit following 2 lines to build MARC dynamic shared library
+MARC_DLL=MARC_DLL
+MARC_DLL=NONE
+
+# always set VKISOLVER, CASISOLVER, BCSGPUSOLVER, and MARC_DLL to NONE for MD Nastran
+if test "$_OEM_NASTRAN" -ne 0
+then
+ VKISOLVER=NONE
+ CASISOLVER=NONE
+ MF2SOLVER=NONE
+ INTELSOLVER=NONE
+ MUMPSSOLVER=NONE
+ BCSGPUSOLVER=NONE
+ MARC_DLL=NONE
+fi
+if test "$AEM_DLL" -eq 1
+then
+ VKISOLVER=NONE
+ CASISOLVER=NONE
+ MF2SOLVER=NONE
+ INTELSOLVER=NONE
+ MUMPSSOLVER=NONE
+ BCSGPUSOLVER=NONE
+fi
+
+#
+#  define Fortran and C compile syntax
+#
+if test "$VKISOLVER" = VKI
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DVKI"
+fi
+
+if test "$CASISOLVER" = CASI
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DCASI"
+fi
+
+if test "$MF2SOLVER" = MF2PARALLEL
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DMF2PARALLEL"
+fi
+if test "$MF2SOLVER" = MF2SERIAL
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DMF2SERIAL"
+fi
+
+if test "$INTELSOLVER" = PARDISO
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DPARDISO"
+fi
+
+if test "$MUMPSSOLVER" = MUMPS
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DMUMPS"
+fi
+
+
+if test "$MARC_DLL" = MARC_DLL
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DMARC_DLL"
+fi
+
+LINK_OPT=
+DEBUG_OPT=
+C_DEBUG_OPT=
+
+#Uncomment following line to build Marc in debuggable mode
+MARCDEBUG=
+#MARCDEBUG="ON"
+
+if test "$MARCDEBUG" = "ON"
+then
+  LINK_OPT="-debug -traceback"
+  DEBUG_OPT="-debug -traceback"
+  C_DEBUG_OPT="-debug -traceback"
+fi
+
+
+MARCCHECK=
+#MARCCHECK="ON"
+if test "$MARCCHECK" = "ON"
+then
+  DEBUG_OPT="$DEBUG_OPT -fpe0 -fp-stack-check -check all -ftrapuv "
+  C_DEBUG_OPT="$C_DEBUG_OPT -fp-stack-check -check-uninit -Wformat -ftrapuv "
+fi
+
+MARCCODECOV=
+#MARCCODECOV="ON"
+
+MARCCODEPROF=
+#MARCCODEPROF="ON"
+
+if test "$MARC_INTEGER_SIZE" = "i4" ; then
+  I8FFLAGS=
+  I8DEFINES=
+  I8CDEFINES=
+else
+  I8FFLAGS="-i8 -integer-size 64"
+  I8DEFINES="-DI64 -DINT=8"
+  I8CDEFINES="-U_DOUBLE -D_SINGLE"
+fi
+
+MTHREAD=OPENMP
+if test "$MARC_OPENMP" = "NONE" ; then
+  MTHREAD=NONE
+fi
+#MTHREAD=NONE
+if test "$_OEM_NASTRAN" -ne 0
+then
+MTHREAD=NONE
+fi
+if test "$AEM_DLL" -eq 1
+then
+ MTHREAD=NONE
+ CASISOLVER=NONE
+ VKISOLVER=NONE
+ MF2SOLVER=NONE
+ INTELSOLVER=NONE
+ BCSGPUSOLVER=NONE
+ OPENSSL_LIB=
+ MARC_DLL=NONE
+ METISLIBS=
+fi
+
+OMP_COMPAT=NO
+OMP_COMPAT=YES
+if test "$MTHREAD" = "NONE"
+then
+OMP_COMPAT=NO
+fi
+
+CDEFINES=
+FDEFINES=
+
+if test "$_OEM_NASTRAN" -ne 0
+then
+  CDEFINES="$CDEFINES -D_OEM_NASTRAN"
+  FDEFINES="$FDEFINES -D_OEM_NASTRAN"
+fi
+
+FDEFINES="$FDEFINES -D_IMPLICITNONE"
+
+if test "$_OEM_NASTRAN" -eq 0
+then
+  FDEFINES="$FDEFINES -DMKL -DOPENMP"
+fi
+
+if test "$OMP_COMPAT" = "YES"
+then
+  FDEFINES="$FDEFINES -DOMP_COMPAT"
+fi
+
+# -D_MSCMARC
+FDEFINES="$FDEFINES -D_MSCMARC $DEBUG_OPT $MARC_SIMUFACT"
+CDEFINES="$CDEFINES -D_MSCMARC $C_DEBUG_OPT $I8CDEFINES"
+
+if test "$AEM_DLL" -eq 1
+then
+ FDEFINES="$FDEFINES -D_AEMNL -DAAA"
+ CDEFINES="$CDEFINES -D_AEMNL -DAAA"
+fi
+
+CINCL="-I$MARC_SOURCE/mdsrc -I$MARC_SOURCE/csource $METIS -I$LAPI_IMPORTS/common/include"
+if test "$_OEM_NASTRAN" -ne 0
+then
+  CINCL="$CINCL -I../../include"
+fi
+
+CC_OPT=
+if test "$MTHREAD" = "OPENMP"
+then
+  CC_OPT=" $CC_OPT -qopenmp"
+fi
+
+CC="icc -c $CC_OPT -O1 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+CCLOW="icc -c $CC_OPT -O0 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+CCHIGH="icc -c $CC_OPT -O3 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+
+if test "$MARCDEBUG" = "ON"
+then
+  CC="icc -c $CC_OPT -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+  CCLOW="icc $CC_OPT -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+  CCHIGH="icc $CC_OPT -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+fi
+
+LOAD_CC="icc $CC_OPT -O1 -DLinux -DLINUX -DLinux_intel"
+CCT="$CC"
+CCTLOW="$CCLOW"
+CCTHIGH="$CCHIGH"
+
+#PROFILE="-Mprof=func"
+#PROFILE="-Mprof=lines"
+#PROFILE="-Mprof=func,mpi"
+PROFILE=
+#PROFILE="-init=snan,arrays -CB -traceback -fpe0 -fp-stack-check -check all -check uninit -ftrapuv"
+if test "$MARCCODECOV" = "ON"
+then
+PROFILE="-prof-gen=srcpos"
+fi
+if test "$MARCCODEPROF" = "ON"
+then
+PROFILE=" $PROFILE -pg"
+fi
+
+FORT_OPT="-c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name  -safe_cray_ptr -mp1 -WB -fp-model source"
+if test "$MTHREAD" = "OPENMP"
+then
+  FORT_OPT=" $FORT_OPT -qopenmp"
+  if test "$OMP_COMPAT" = "YES"
+  then
+    FORT_OPT=" $FORT_OPT -qopenmp-threadprivate=compat"
+  fi
+else
+#  FORT_OPT=" $FORT_OPT -auto "
+  FORT_OPT=" $FORT_OPT -save -zero"
+fi
+if test "$MARCHDF_HDF" = "HDF"; then
+  FORT_OPT="$FORT_OPT -DMARCHDF=$MARCHDF_HDF"
+fi
+
+FORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+FORTRAN="$FCOMP $FORT_OPT $PROFILE -O1 $I8FFLAGS -I$MARC_SOURCE/common \
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+FORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+FORTNA="$FCOMP $FORT_OPT -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM"
+#  for compiling free form f90 files. high opt, integer(4)
+FORTF90="$FCOMP -c -O3"
+
+# determine DAMASK version
+if test -n "$DAMASK_USER"; then
+  DAMASKROOT=`dirname $DAMASK_USER`/..
+  read DAMASKVERSION < $DAMASKROOT/VERSION
+  DAMASKVERSION="'"$DAMASKVERSION"'"
+else
+  DAMASKVERSION="'N/A'"
+fi
+
+
+# DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
+DFORTLOWMP="$FCOMP -c -O0 -qno-offload -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2019 -DDAMASKVERSION=$DAMASKVERSION \
+ -qopenmp -qopenmp-threadprivate=compat\
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+DFORTRANMP="$FCOMP -c -O1 -qno-offload -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2019 -DDAMASKVERSION=$DAMASKVERSION \
+ -qopenmp -qopenmp-threadprivate=compat\
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+DFORTHIGHMP="$FCOMP -c -O3 -qno-offload -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2019 -DDAMASKVERSION=$DAMASKVERSION \
+ -qopenmp -qopenmp-threadprivate=compat\
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+
+if test "$MARCDEBUG" = "ON"
+then
+  FORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  FORTRAN="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  FORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  FORTNA="$FCOMP $FORT_OPT -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM"
+fi
+
+
+FORTLOWT="$FORTLOW"
+FORTRANT="$FORTRAN"
+FORTHIGHT="$FORTHIGH"
+
+FORTRANMNF="$FCOMP -c $FDEFINES "
+CCMNF="icc -c -O1 -DLinux -DLINUX -DLinux_intel -Dport2egcs -I$MARC_SOURCE/marctoadams/mnf/include -D_LARGEFILE64_SOURCE"
+
+if test $MPITYPE != none
+then
+ if test $MPITYPE = hpmpi
+ then
+  LOAD="$MPI_ROOT/bin/$FCOMPMPI ${LOADOPTIONS} -L$MPI_ROOT/lib/$ARCHITECTURE $PROFILE $LINK_OPT -o "
+  LOADT="$MPI_ROOT/bin/$FCOMPMPI ${LOADOPTIONS} -L$MPI_ROOT/lib/$ARCHITECTURE $PROFILE $LINK_OPT -o "
+ fi
+# Uncomment the following lines to turn on the tracer and commnet out the next 5 lines
+# if test $MPITYPE = intelmpi
+# then
+#  INCLUDEMPI="-I$MPI_ROOT/include -I$VT_ROOT/include"
+#  LOAD="$MPI_ROOT/bin/$FCOMPMPI $PROFILE $INCLUDEMPI -g -t=log $LINK_OPT -o "
+#  LOADT="$MPI_ROOT/bin/$FCOMPMPI $PROFILE $INCLUDEMPI -g -t=log $LINK_OPT -o "
+# fi
+ if test $MPITYPE = intelmpi
+ then
+  LOAD="ifort $PROFILE $LINK_OPT -o "
+  LOADT="ifort $PROFILE $LINK_OPT -o "
+ fi
+else
+ LOAD="$FCOMP $LINK_OPT -o " 
+ LOADT="$FCOMP $LINK_OPT -o "
+fi
+
+if test "$MARC_DLL" = MARC_DLL
+then
+ FORTLOW="$FORTLOW -fpp -fPIC"
+ FORTRAN="$FORTRAN -fpp -fPIC"
+ FORTHIGH="$FORTHIGH -fpp -fPIC"
+ FORTRANMNF="$FORTRANMNF -fpp -fPIC"
+ CC="$CC -fPIC"
+ CCMNF="$CCMNF -fPIC"
+ LINK_EXE_MARC="-L$MARC_LIB -lmarc -L$MARC_LIB_SHARED -lguide -lpthread"
+ LINK_MARC_DLL="-shared -fPIC"
+ LOAD_DLL=$LOAD
+ LOADT_DLL=$LOADT
+ EXT_DLL="so"
+fi
+
+if test "$AEM_DLL" -eq 1
+then
+ FORTLOW="$FORTLOW -fpp -fPIC"
+ FORTRAN="$FORTRAN -fpp -fPIC"
+ FORTHIGH="$FORTHIGH -fpp -fPIC"
+ FORTRANMNF="$FORTRANMNF -fpp -fPIC"
+ CC="$CC -fPIC"
+ CCMNF="$CCMNF -fPIC"
+ LINK_EXE_MARC="-L$MARC_LIB -lmarc -L$MARC_LIB_SHARED -lguide"
+ LINK_MARC_DLL="-shared -fPIC"
+ LOAD_DLL=$LOAD
+ LOADT_DLL=$LOADT
+ EXT_DLL="so"
+fi
+
+
+XLIBS="-L/usr/X11/lib -lX11 "
+
+#
+#  define archive and ranlib syntax
+#
+
+ARC="ar rvl"
+ARD="ar dvl"
+ARX="ar xl"
+RAN=""
+
+#
+#  choose which libraries you want to use ( e.g. blas )
+#
+
+if test "$VKISOLVER" = VKI
+then
+  VKISOLVERLIBS="$MARC_LIB/vkisolver.a"
+else
+  VKISOLVERLIBS=
+fi
+
+if test "$CASISOLVER" = CASI
+then
+  CASISOLVERLIBS="$CASILIB_DIR/libmarccasi.a $CASILIB_DIR/libcasi.a"
+else
+  CASISOLVERLIBS=
+fi
+
+MF2SOLVERLIBS=
+if test "$MF2SOLVER" = MF2PARALLEL
+then
+  MF2SOLVERLIBS="$MARC_LIB/mf2parallel/libseq.a     \
+                 $MARC_LIB/mf2parallel/libsym.a     \
+                 $MARC_LIB/mf2parallel/libmet.a     \
+                 $MARC_LIB/mf2parallel/libmf2.a     \
+                 $MARC_LIB/mf2parallel/libgauss.a   \
+                 $MARC_LIB/mf2parallel/libmf2.a     \
+                 $MARC_LIB/mf2parallel/libgauss.a   \
+                 $MARC_LIB/mf2parallel/libnum.a     \
+                 $MARC_LIB/mf2parallel/libutl.a     \
+                 $MARC_LIB/mf2parallel/libr8.a      \
+                 $MARC_LIB/mf2parallel/libz.a       "
+fi
+
+if test "$MUMPSSOLVER" = MUMPS
+then
+  MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps.a"
+  if test $MPITYPE = none
+  then
+   MUMPSSOLVERLIBS2=
+   echo hello > /dev/null
+  fi
+  if test $MPITYPE = intelmpi
+  then
+   MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps_intelmpi.a"
+   if test "$MARC_INTEGER_SIZE" = "i4" ; then
+    MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_lp64.a "
+   else
+    MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_ilp64.a "
+   fi
+  fi
+  if test $MPITYPE = hpmpi
+  then
+   MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps_hpmpi.a"
+   if test "$MARC_INTEGER_SIZE" = "i4" ; then
+    MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_lp64.a"
+   else
+    MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_ilp64.a"
+   fi
+  fi
+else
+  MUMPSSOLVERLIBS=
+  MUMPSSOLVERLIBS2=
+fi
+
+if test "$BCSGPUSOLVER" = BCSGPU
+then
+  BCSSOLVERLIBS="${BCSLIB_DIR}/bcsgpulib.a "
+  MARCCUDALIBS1="-L${BCSLIB_DIR}/cuda_dummy -lmarccuda "
+  MARCCUDALIBS2="-L${BCSLIB_DIR}/cuda       -lmarccuda "
+  MARCCUDALIBS=$MARCCUDALIBS1
+else
+  BCSSOLVERLIBS="${MARC_LIB}/bcslib.a "
+fi
+if test "$AEM_DLL" -eq 1
+then
+  BCSSOLVERLIBS=
+fi
+
+if test "$MARC_INTEGER_SIZE" = "i4" ; then
+ MKLLIB="$MARC_MKL/libmkl_scalapack_lp64.a  -Wl,--start-group $MARC_MKL/libmkl_intel_lp64.a  $MARC_MKL/libmkl_intel_thread.a $MARC_MKL/libmkl_core.a $MARC_MKL/libmkl_blacs_intelmpi_lp64.a $MUMPSSOLVERLIBS2 -Wl,--end-group"
+else
+ MKLLIB="$MARC_MKL/libmkl_scalapack_ilp64.a -Wl,--start-group $MARC_MKL/libmkl_intel_ilp64.a $MARC_MKL/libmkl_intel_thread.a $MARC_MKL/libmkl_core.a $MARC_MKL/libmkl_blacs_intelmpi_ilp64.a $MUMPSSOLVERLIBS2 -Wl,--end-group"
+fi
+
+SECLIBS="-L$MARC_LIB -llapi"
+
+SOLVERLIBS="${BCSSOLVERLIBS} ${VKISOLVERLIBS} ${CASISOLVERLIBS} ${MF2SOLVERLIBS} \
+  $MKLLIB -L$MARC_MKL -liomp5 \
+  $MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/kdtree2.a $HDF5_LIB"
+
+SOLVERLIBS_DLL=${SOLVERLIBS}
+if test "$AEM_DLL" -eq 1
+then
+SOLVERLIBS_DLL="$MKLLIB -L$MARC_MKL -liomp5 $MARC_LIB/blas_src.a"
+fi
+MRCLIBS="$MARC_LIB/clib.a ${CASISOLVERLIBS}"
+MRCLIBSPAR="$MARC_LIB/clib.a"
+STUBS="$MARC_LIB/stubs.a "
+MNFLIBS="$MARC_LIB/libmnf.a"
+MDUSER="$MARC_LIB/md_user.a"
+if test "X$MARC_SIMUFACT" != "X"
+then
+ SFLIB="-L$SFMATDIR -lMBA_Grain"
+else
+ SFLIB=" "
+fi
+OPENMP="-qopenmp"
+
+if test "$AEM_DLL" -eq 1
+then
+ LOAD_DLL=$LOAD
+ OPENMP=
+ LIBMNF=
+ OPENSSL=NONE
+fi
+
+SYSLIBS=" $OPENMP -lpthread -cxxlib"
+
+# Uncomment the following lines to turn on the trace and comment out the next 4 lines
+# if test $MPITYPE = intelmpi
+# then
+#  SYSLIBS="-L${VT_ROOT}/lib -lVT -ldwarf -lelf -lm -lpthread \
+#           -L${MPI_ROOT}/lib64 -lmpi -lmpiif -lmpigi -lrt"
+# fi
+if test $MPITYPE = intelmpi
+then
+ SYSLIBS="-L${MPI_ROOT}/lib -lmpi_mt -lmpifort -lrt $OPENMP -threads -lpthread -cxxlib"
+fi
+
+
+SYSLIBSPAR=" "
+
+MARC_DLL_CODES="runmarc.f"
+
+
+BLAS_SRC="dzero.f icopy.f izero.f"
+if test "$_OEM_NASTRAN" -ne 0
+then
+  if test "$MARC_INTEGER_SIZE" = "i4" ; then
+   BLAS_SRC="$BLAS_SRC dsctr.f zsctr.f dzasum.f daxpyi.f zaxpyi.f dgthr.f zgthr.f"
+  else
+   BLAS_SRC="ALL"
+  fi
+fi
+
+LOW_OPT_CODES="are163.f contro.f ndext.f omarc.f omarca.f omarcb.f omarcc.f \
+               omars.f fixbc.f triang.f  bet049.f norst3.f eldata.f \
+               elec*.f elct*.f fmeig.f oada00.f ogeig.f updtrbe2.f cycrota.f \
+               cordef.f ogpk.f ogtan.f eldam.f formrbe3.f \
+               inertie.f em_sso072.f cn_fol3d_qpatch6.f cosim_begin.f"
+if test "$MARC_INTEGER_SIZE" = "i8" ; then
+  LOW_OPT_CODES="$LOW_OPT_CODES bbcseg.f"
+fi
+
+HIGH_OPT_CODES="dpsmsa1.f  dpsmsa2.f  dpsmsa3.f   dpsmsa4.f  dpsmsa5.f  dpsmsa6.f \
+                dpsmsa7.f  dpsmsa8.f  dpsmsa9.f  dpsmsa10.f dpsmsa11.f dpsmsa12.f \
+               dpsmsa13.f dpsmsa14.f dpsmsa15.f  dpsmsa16.f dpsmsah.f tpsmsah.f cn_qsort4_11.f \
+                prei11.f prei12.f prei31.f prei32.f prei41.f prei42.f prei61.f prei62.f \
+                prei1n.f prei2n.f cgfullnts1.f cgfullnts2.f cg1n.f cg2n.f cg3n.f \
+                cg4n.f cg5n.f cg6n.f cgnn.f sortab.f sortab1.f triann1.f preinv_nts.f "
+
+
+
+MAXNUM=1000000

installation/mods_MarcMentat/2019.1/Marc_tools/include_linux64.original

@@ -0,0 +1,788 @@
+#
+#                 General definitions for the Marc 2019 FP1 version
+#
+#                         EM64T
+#
+#                         Linux RedHat 7.1, 7.3 / SuSE 11 SP4, 12 SP1
+#
+#                         64 bit MPI version
+#
+#                         Intel(R) Fortran Intel(R) 64 Compiler XE for applications 
+#                         running on Intel(R) 64, Version 17.0.5.239 Build 20170817
+#
+#                         Intel(R) C Intel(R) 64 Compiler XE for applications 
+#                         running on Intel(R) 64, Version 17.0.5.239 Build 20170817
+#
+#                         To check the O/S level, type:
+#                           uname -a
+#
+#                         Distributed parallel MPI libraries:
+#                         1) HP MPI 2.3
+#                             To check the mpi version, type:
+#                               mpirun -version
+#                         2) Intel MPI 2017.1
+#                             To check the mpi version, type:
+#                               mpiexec.hydra -version
+#
+#                         To check the Compiler level, type using the compiler
+#                         installation path:
+#                           ifort -V
+#                           icc -V
+#
+#  REMARKS      : This file contains the definitions of variables used during
+#                 compilation loading and use of the MARC programmes . The
+#                 current machine type is identified by means of the variable
+#                 MACHINE , defined below. 
+#
+#
+# MPI_ROOT: root directory in which mpi shared libraries, etc. are located
+# DIRJOB  : directory in which spawned jobs should look for Marc input
+# MPI_ARCH: system architecture
+# MPI_EPATH: path where executable resides
+#
+REVISION="VERSION, BUILD"
+HOSTNAME=`hostname`
+
+# find available memory in Mbyte on the machine
+#   can be set explicitly
+MEMLIMIT=`free -m | awk '/Mem:/ {print $2}'`
+
+# set _OEM_NASTRAN to 1 for MD Nastran build
+# override _OEM_NASTRAN setting with MARC_MD_NASTRAN environment variable
+_OEM_NASTRAN="${MARC_MD_NASTRAN:-0}"
+
+# uncomment the following line for an autoforge build
+#AUTOFORGE=1
+AUTOFORGE=0
+export AUTOFORGE
+
+# integer size
+if test "$MARC_INTEGER_SIZE" = "" ; then
+ INTEGER_PATH=
+else
+ INTEGER_PATH=/$MARC_INTEGER_SIZE
+fi
+
+FCOMP=ifort
+INTELPATH="/opt/intel/compilers_and_libraries_2017/linux"
+
+# find the root directory of the compiler installation:
+# - if ifort is found in $PATH, then the root directory is derived
+#   from the path to ifort
+# - if ifort is not found in $PATH, the root directory is assumed
+#   to be $INTELPATH and the directory in which ifort is found is
+#   added to $PATH
+FCOMPPATH=`which "$FCOMP" 2>/dev/null`
+if test -n "$FCOMPPATH"; then
+ # derive the root directory from $FCOMPPATH
+ FCOMPROOT="${FCOMPPATH%/bin/intel64/$FCOMP}"
+ if test "$FCOMPROOT" = "$FCOMPPATH"; then
+  FCOMPROOT="${FCOMPPATH%/bin/$FCOMP}"
+ fi
+ if test "$FCOMPROOT" = "$FCOMPPATH"; then
+  FCOMPROOT=
+ fi
+elif test -d "$INTELPATH"; then
+ # check for compiler in $INTELPATH
+ if test -d "$INTELPATH/bin/intel64" -a \
+         -x "$INTELPATH/bin/intel64/$FCOMP" ; then
+  FCOMPROOT="$INTELPATH"
+  PATH="$INTELPATH/bin/intel64:$PATH"
+ elif test -d "$INTELPATH/bin" -a \
+           -x "$INTELPATH/bin/$FCOMP"; then
+  FCOMPROOT="$INTELPATH"
+  PATH="$INTELPATH/bin:$PATH"
+ else
+  FCOMPROOT=
+ fi
+else
+ FCOMPROOT=
+fi
+
+# AEM
+if test "$MARCDLLOUTDIR" = ""; then
+ DLLOUTDIR="$MARC_LIB"
+else
+ DLLOUTDIR="$MARCDLLOUTDIR"
+fi
+
+# settings for MKL
+if test "$IMKLDIR" = ""; then
+  MARC_MKL="$FCOMPROOT/mkl/lib/intel64"
+else
+  MARC_MKL=$IMKLDIR/lib/intel64
+fi
+
+#
+# settings for Metis
+#
+METIS="-I$METIS_SOURCE/include"
+METISLIBS="$METISLIB_DIR/libmarcddm.a $METISLIB_DIR/libmarcmetis.a "
+
+#
+# settings for MPI
+#
+# RCP and RSH are used for parallel network runs
+#    replace with similar commands like rsh if needed
+RCP=/usr/bin/scp
+RSH=/usr/bin/ssh
+#
+
+
+MPI_DEFAULT=intelmpi
+MPI_OTHER=hpmpi
+
+MPITYPE=$MPI_DEFAULT
+
+if test $AUTOFORGE
+then
+ if test $AUTOFORGE = 1
+ then
+  MPITYPE=none
+ fi
+fi
+
+
+# overrule MPITYPE setting with environmental variable MARC_MPITYPE
+if test $MARC_MPITYPE
+then
+ MPITYPE=$MARC_MPITYPE
+fi
+
+# always set MPITYPE to none for MD Nastran
+if test "$_OEM_NASTRAN" -ne 0
+then
+ MPITYPE=none
+fi
+
+# Edit following lines to build with GPGPU version of BCS Solver for
+# NVIDIA platforms
+#BCSGPUSOLVER=NONE
+BCSGPUSOLVER=BCSGPU
+
+# Edit following lines to set the openssl library
+if test "$OPENSSL" != "NONE" 
+then
+  OPENSSL_LIB="$MARC_LIB/libcrypto.a"
+fi
+OPENSSL_INCLUDE=-I"$MARC_OPENSSL/include/"
+
+MARCHDF_HDF=HDF
+#MARCHDF_HDF=NONE
+if test "$MARCHDF_HDF" = "HDF"; then
+ HDF_INCLUDE="-I$MARC_HDF/include"
+ HDF_LIBS="$MARC_LIB/libhdf5_fortran.so.100 $MARC_LIB/libhdf5.so.101"
+fi
+
+# activate contact component build if flagged
+AEM_DLL=0
+if test "$AEM_BUILD" = "ON" ; then
+ AEM_DLL=1
+ LINK_MARC_DLL="-shared -fPIC"
+ EXT_DLL="so"
+ MPITYPE=none
+ MPI_OTHER=
+ BCSGPUSOLVER=NONE
+ MUMPSSOLVER=NONE
+ CASISOLVER=NONE
+fi
+
+SOLVERFLAGS=
+if test "$BCSGPUSOLVER" = BCSGPU
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DBCSGPU -DCUDA"
+  BCS_DIR=bcsgpusolver
+else
+  BCS_DIR=bcssolver
+fi
+#
+# settings for MPI
+#
+DDM=
+if test $MPITYPE != none
+then
+ if test $MPITYPE = hpmpi
+ then
+  FCOMPMPI=mpif90
+  export MPI_ROOT=$MARC_HPMPI
+  export MPI_REMSH=$RSH
+  export MPI_F77=$FCOMP
+  ARCHITECTURE=linux_amd64
+  DDM="-I$MPI_ROOT/include/64 -DDDM -DHPMPI"
+  MPI_CLEAN=
+  export MPI_EPATH=$MARC_BIN
+  export LD_LIBRARY_PATH=$MPI_ROOT/lib/$ARCHITECTURE:$MARC_LIB:$MARC_LIB_SHARED:$LD_LIBRARY_PATH
+  export MPIHPSPECIAL="-e MPI_FLAGS=E,T,y1"
+#  Below line is moved in run_marc file
+#  export MPIHPSPECIAL="$MPIHPSPECIAL -e LD_LIBRARY_PATH=$LD_LIBRARY_PATH"
+  export MPIHPSPECIAL="$MPIHPSPECIAL -e BINDIR=$MARC_BIN"
+  if test -n "$MSC_LICENSE_FILE"
+  then
+   export MPIHPSPECIAL="$MPIHPSPECIAL -e MSC_LICENSE_FILE=$MSC_LICENSE_FILE"
+  fi
+  if test -n "$LM_LICENSE_FILE"
+  then
+   export MPIHPSPECIAL="$MPIHPSPECIAL -e LM_LICENSE_FILE=$LM_LICENSE_FILE"
+  fi
+  export MPIHPSPECIAL="$MPIHPSPECIAL -e MPI_LIC_CHECKER=$MPI_ROOT/bin/licensing/amd64_s8/lichk.x"
+  RUN_JOB2="$MPI_ROOT/bin/mpirun ${MPIRUNOPTIONS} -prot -f "
+  RUN_JOB1="$MPI_ROOT/bin/mpirun ${MPIRUNOPTIONS} -prot -w $MPIHPSPECIAL -np "
+  RUN_JOB0=
+ fi
+ if test $MPITYPE = intelmpi
+ then
+  INTELMPI_VERSION=HYDRA
+  FCOMPMPI=mpiifort
+  MPI_ROOT=$MARC_INTELMPI
+  DDM="-I${MPI_ROOT}/include -DDDM"
+  PATH=$MPI_ROOT/bin:$PATH
+  export PATH
+  LD_LIBRARY_PATH=$MPI_ROOT/lib:$LD_LIBRARY_PATH
+  export LD_LIBRARY_PATH
+  if test $INTELMPI_VERSION = HYDRA
+  then
+    RUN_JOB1="${MPI_ROOT}/bin/mpiexec.hydra -genvall -n "
+    RUN_JOB2="${MPI_ROOT}/bin/mpiexec.hydra -genvall"
+  else
+    RUN_JOB1="${MPI_ROOT}/bin/mpiexec -n "
+    RUN_JOB2="${MPI_ROOT}/bin/mpiexec -configfile "
+  fi
+  RUN_JOB0=
+  MPI_CLEAN=
+  MPI_EPATH=$MARC_BIN
+  MPIR_HOME=$MPI_ROOT
+  MPICH_F77=$FCOMP
+  MPICH_F77LINKER=$FCOMP
+  export MPI_ROOT MPI_EPATH MPIR_HOME MPICH_F77 MPICH_F77LINKER
+  I_MPI_PIN_DOMAIN=node
+  export I_MPI_PIN_DOMAIN
+ fi
+else
+  MPI_ROOT=$MARC_DUMMYMPI
+  export MPI_ROOT=$MARC_DUMMYMPI
+  DDM="-I$MPI_ROOT/include"
+fi
+
+#
+#  variables for the "maintain" script
+#
+
+MACHINENAME=LINUX
+MACHINE64BIT=yes
+MACHINE=Linux_EM64T
+DEV=/dev/tape
+GETLOG="whoami"
+CLEAR="clear"
+MY_UNAME=`uname -a`
+
+# Edit following 2 lines to build with VKI Solver
+#VKISOLVER=VKI
+VKISOLVER=NONE
+
+# Edit following 2 lines to build with CASI Solver
+CASISOLVER=CASI
+if test "$MARC_CASISOLVER" = "NONE" ; then
+  CASISOLVER=NONE
+fi
+#CASISOLVER=NONE
+
+# Edit following 2 lines to build with MF2 Solver
+MF2SOLVER=NONE
+#MF2SOLVER=SERIAL
+#MF2SOLVER=MF2PARALLEL
+
+# Edit following lines to build with Intel(c) Multithreaded solver (PARDISO)
+#INTELSOLVER=NONE
+INTELSOLVER=PARDISO
+
+# Edit following lines to build with MUMPS
+if test "$MARC_INTEGER_SIZE" = "i4" ; then
+ #MUMPSSOLVER=NONE
+ MUMPSSOLVER=MUMPS
+else
+ #MUMPSSOLVER=NONE
+ MUMPSSOLVER=MUMPS
+fi
+
+# Edit following 2 lines to build MARC dynamic shared library
+MARC_DLL=MARC_DLL
+MARC_DLL=NONE
+
+# always set VKISOLVER, CASISOLVER, BCSGPUSOLVER, and MARC_DLL to NONE for MD Nastran
+if test "$_OEM_NASTRAN" -ne 0
+then
+ VKISOLVER=NONE
+ CASISOLVER=NONE
+ MF2SOLVER=NONE
+ INTELSOLVER=NONE
+ MUMPSSOLVER=NONE
+ BCSGPUSOLVER=NONE
+ MARC_DLL=NONE
+fi
+if test "$AEM_DLL" -eq 1
+then
+ VKISOLVER=NONE
+ CASISOLVER=NONE
+ MF2SOLVER=NONE
+ INTELSOLVER=NONE
+ MUMPSSOLVER=NONE
+ BCSGPUSOLVER=NONE
+fi
+
+#
+#  define Fortran and C compile syntax
+#
+if test "$VKISOLVER" = VKI
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DVKI"
+fi
+
+if test "$CASISOLVER" = CASI
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DCASI"
+fi
+
+if test "$MF2SOLVER" = MF2PARALLEL
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DMF2PARALLEL"
+fi
+if test "$MF2SOLVER" = MF2SERIAL
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DMF2SERIAL"
+fi
+
+if test "$INTELSOLVER" = PARDISO
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DPARDISO"
+fi
+
+if test "$MUMPSSOLVER" = MUMPS
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DMUMPS"
+fi
+
+
+if test "$MARC_DLL" = MARC_DLL
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DMARC_DLL"
+fi
+
+LINK_OPT=
+DEBUG_OPT=
+C_DEBUG_OPT=
+
+#Uncomment following line to build Marc in debuggable mode
+MARCDEBUG=
+#MARCDEBUG="ON"
+
+if test "$MARCDEBUG" = "ON"
+then
+  LINK_OPT="-debug -traceback"
+  DEBUG_OPT="-debug -traceback"
+  C_DEBUG_OPT="-debug -traceback"
+fi
+
+
+MARCCHECK=
+#MARCCHECK="ON"
+if test "$MARCCHECK" = "ON"
+then
+  DEBUG_OPT="$DEBUG_OPT -fpe0 -fp-stack-check -check all -ftrapuv "
+  C_DEBUG_OPT="$C_DEBUG_OPT -fp-stack-check -check-uninit -Wformat -ftrapuv "
+fi
+
+MARCCODECOV=
+#MARCCODECOV="ON"
+
+MARCCODEPROF=
+#MARCCODEPROF="ON"
+
+if test "$MARC_INTEGER_SIZE" = "i4" ; then
+  I8FFLAGS=
+  I8DEFINES=
+  I8CDEFINES=
+else
+  I8FFLAGS="-i8"
+  I8DEFINES="-DI64"
+  I8CDEFINES="-U_DOUBLE -D_SINGLE"
+fi
+
+MTHREAD=OPENMP
+if test "$MARC_OPENMP" = "NONE" ; then
+  MTHREAD=NONE
+fi
+#MTHREAD=NONE
+if test "$_OEM_NASTRAN" -ne 0
+then
+MTHREAD=NONE
+fi
+if test "$AEM_DLL" -eq 1
+then
+ MTHREAD=NONE
+ CASISOLVER=NONE
+ VKISOLVER=NONE
+ MF2SOLVER=NONE
+ INTELSOLVER=NONE
+ BCSGPUSOLVER=NONE
+ OPENSSL_LIB=
+ MARC_DLL=NONE
+ METISLIBS=
+fi
+
+OMP_COMPAT=NO
+OMP_COMPAT=YES
+if test "$MTHREAD" = "NONE"
+then
+OMP_COMPAT=NO
+fi
+
+CDEFINES=
+FDEFINES=
+
+if test "$_OEM_NASTRAN" -ne 0
+then
+  CDEFINES="$CDEFINES -D_OEM_NASTRAN"
+  FDEFINES="$FDEFINES -D_OEM_NASTRAN"
+fi
+
+FDEFINES="$FDEFINES -D_IMPLICITNONE"
+
+if test "$_OEM_NASTRAN" -eq 0
+then
+  FDEFINES="$FDEFINES -DMKL -DOPENMP"
+fi
+
+if test "$OMP_COMPAT" = "YES"
+then
+  FDEFINES="$FDEFINES -DOMP_COMPAT"
+fi
+
+# -D_MSCMARC
+FDEFINES="$FDEFINES -D_MSCMARC $DEBUG_OPT $MARC_SIMUFACT"
+CDEFINES="$CDEFINES -D_MSCMARC $C_DEBUG_OPT $I8CDEFINES"
+
+if test "$AEM_DLL" -eq 1
+then
+ FDEFINES="$FDEFINES -D_AEMNL -DAAA"
+ CDEFINES="$CDEFINES -D_AEMNL -DAAA"
+fi
+
+CINCL="-I$MARC_SOURCE/mdsrc -I$MARC_SOURCE/csource $METIS -I$LAPI_IMPORTS/common/include"
+if test "$_OEM_NASTRAN" -ne 0
+then
+  CINCL="$CINCL -I../../include"
+fi
+
+CC_OPT=
+if test "$MTHREAD" = "OPENMP"
+then
+  CC_OPT=" $CC_OPT -qopenmp"
+fi
+
+CC="icc -c $CC_OPT -O1 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+CCLOW="icc -c $CC_OPT -O0 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+CCHIGH="icc -c $CC_OPT -O3 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+
+if test "$MARCDEBUG" = "ON"
+then
+  CC="icc -c $CC_OPT -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+  CCLOW="icc $CC_OPT -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+  CCHIGH="icc $CC_OPT -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+fi
+
+LOAD_CC="icc $CC_OPT -O1 -DLinux -DLINUX -DLinux_intel"
+CCT="$CC"
+CCTLOW="$CCLOW"
+CCTHIGH="$CCHIGH"
+
+#PROFILE="-Mprof=func"
+#PROFILE="-Mprof=lines"
+#PROFILE="-Mprof=func,mpi"
+PROFILE=
+#PROFILE="-init=snan,arrays -CB -traceback -fpe0 -fp-stack-check -check all -check uninit -ftrapuv"
+if test "$MARCCODECOV" = "ON"
+then
+PROFILE="-prof-gen=srcpos"
+fi
+if test "$MARCCODEPROF" = "ON"
+then
+PROFILE=" $PROFILE -pg"
+fi
+
+FORT_OPT="-c -assume byterecl -safe_cray_ptr -mp1 -WB -fp-model source"
+if test "$MTHREAD" = "OPENMP"
+then
+  FORT_OPT=" $FORT_OPT -qopenmp"
+  if test "$OMP_COMPAT" = "YES"
+  then
+    FORT_OPT=" $FORT_OPT -qopenmp-threadprivate=compat"
+  fi
+else
+#  FORT_OPT=" $FORT_OPT -auto "
+  FORT_OPT=" $FORT_OPT -save -zero"
+fi
+if test "$MARCHDF_HDF" = "HDF"; then
+  FORT_OPT="$FORT_OPT -DMARCHDF_HDF=$MARCHDF_HDF $HDF_INCLUDE"
+fi
+
+FORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+FORTRAN="$FCOMP $FORT_OPT $PROFILE -O1 $I8FFLAGS -I$MARC_SOURCE/common \
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+FORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+FORTNA="$FCOMP $FORT_OPT -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM"
+#  for compiling free form f90 files. high opt, integer(4)
+FORTF90="$FCOMP -c -O3"
+
+if test "$MARCDEBUG" = "ON"
+then
+  FORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  FORTRAN="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  FORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  FORTNA="$FCOMP $FORT_OPT -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM"
+fi
+
+FORTLOWT="$FORTLOW"
+FORTRANT="$FORTRAN"
+FORTHIGHT="$FORTHIGH"
+
+FORTRANMNF="$FCOMP -c $FDEFINES "
+CCMNF="icc -c -O1 -DLinux -DLINUX -DLinux_intel -Dport2egcs -I$MARC_SOURCE/marctoadams/mnf/include -D_LARGEFILE64_SOURCE"
+
+if test $MPITYPE != none
+then
+ if test $MPITYPE = hpmpi
+ then
+  LOAD="$MPI_ROOT/bin/$FCOMPMPI ${LOADOPTIONS} -L$MPI_ROOT/lib/$ARCHITECTURE $PROFILE $LINK_OPT -o "
+  LOADT="$MPI_ROOT/bin/$FCOMPMPI ${LOADOPTIONS} -L$MPI_ROOT/lib/$ARCHITECTURE $PROFILE $LINK_OPT -o "
+ fi
+# Uncomment the following lines to turn on the tracer and commnet out the next 5 lines
+# if test $MPITYPE = intelmpi
+# then
+#  INCLUDEMPI="-I$MPI_ROOT/include -I$VT_ROOT/include"
+#  LOAD="$MPI_ROOT/bin/$FCOMPMPI $PROFILE $INCLUDEMPI -g -t=log $LINK_OPT -o "
+#  LOADT="$MPI_ROOT/bin/$FCOMPMPI $PROFILE $INCLUDEMPI -g -t=log $LINK_OPT -o "
+# fi
+ if test $MPITYPE = intelmpi
+ then
+  LOAD="ifort $PROFILE $LINK_OPT -o "
+  LOADT="ifort $PROFILE $LINK_OPT -o "
+ fi
+else
+ LOAD="$FCOMP $LINK_OPT -o " 
+ LOADT="$FCOMP $LINK_OPT -o "
+fi
+
+if test "$MARC_DLL" = MARC_DLL
+then
+ FORTLOW="$FORTLOW -fpp -fPIC"
+ FORTRAN="$FORTRAN -fpp -fPIC"
+ FORTHIGH="$FORTHIGH -fpp -fPIC"
+ FORTRANMNF="$FORTRANMNF -fpp -fPIC"
+ CC="$CC -fPIC"
+ CCMNF="$CCMNF -fPIC"
+ LINK_EXE_MARC="-L$MARC_LIB -lmarc -L$MARC_LIB_SHARED -lguide -lpthread"
+ LINK_MARC_DLL="-shared -fPIC"
+ LOAD_DLL=$LOAD
+ LOADT_DLL=$LOADT
+ EXT_DLL="so"
+fi
+
+if test "$AEM_DLL" -eq 1
+then
+ FORTLOW="$FORTLOW -fpp -fPIC"
+ FORTRAN="$FORTRAN -fpp -fPIC"
+ FORTHIGH="$FORTHIGH -fpp -fPIC"
+ FORTRANMNF="$FORTRANMNF -fpp -fPIC"
+ CC="$CC -fPIC"
+ CCMNF="$CCMNF -fPIC"
+ LINK_EXE_MARC="-L$MARC_LIB -lmarc -L$MARC_LIB_SHARED -lguide"
+ LINK_MARC_DLL="-shared -fPIC"
+ LOAD_DLL=$LOAD
+ LOADT_DLL=$LOADT
+ EXT_DLL="so"
+fi
+
+
+XLIBS="-L/usr/X11/lib -lX11 "
+
+#
+#  define archive and ranlib syntax
+#
+
+ARC="ar rvl"
+ARD="ar dvl"
+ARX="ar xl"
+RAN=""
+
+#
+#  choose which libraries you want to use ( e.g. blas )
+#
+
+if test "$VKISOLVER" = VKI
+then
+  VKISOLVERLIBS="$MARC_LIB/vkisolver.a"
+else
+  VKISOLVERLIBS=
+fi
+
+if test "$CASISOLVER" = CASI
+then
+  CASISOLVERLIBS="$CASILIB_DIR/libmarccasi.a $CASILIB_DIR/libcasi.a"
+else
+  CASISOLVERLIBS=
+fi
+
+MF2SOLVERLIBS=
+if test "$MF2SOLVER" = MF2PARALLEL
+then
+  MF2SOLVERLIBS="$MARC_LIB/mf2parallel/libseq.a     \
+                 $MARC_LIB/mf2parallel/libsym.a     \
+                 $MARC_LIB/mf2parallel/libmet.a     \
+                 $MARC_LIB/mf2parallel/libmf2.a     \
+                 $MARC_LIB/mf2parallel/libgauss.a   \
+                 $MARC_LIB/mf2parallel/libmf2.a     \
+                 $MARC_LIB/mf2parallel/libgauss.a   \
+                 $MARC_LIB/mf2parallel/libnum.a     \
+                 $MARC_LIB/mf2parallel/libutl.a     \
+                 $MARC_LIB/mf2parallel/libr8.a      \
+                 $MARC_LIB/mf2parallel/libz.a       "
+fi
+
+if test "$MUMPSSOLVER" = MUMPS
+then
+  MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps.a"
+  if test $MPITYPE = none
+  then
+   MUMPSSOLVERLIBS2=
+   echo hello > /dev/null
+  fi
+  if test $MPITYPE = intelmpi
+  then
+   MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps_intelmpi.a"
+   if test "$MARC_INTEGER_SIZE" = "i4" ; then
+    MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_lp64.a "
+   else
+    MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_ilp64.a "
+   fi
+  fi
+  if test $MPITYPE = hpmpi
+  then
+   MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps_hpmpi.a"
+   if test "$MARC_INTEGER_SIZE" = "i4" ; then
+    MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_lp64.a"
+   else
+    MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_ilp64.a"
+   fi
+  fi
+else
+  MUMPSSOLVERLIBS=
+  MUMPSSOLVERLIBS2=
+fi
+
+if test "$BCSGPUSOLVER" = BCSGPU
+then
+  BCSSOLVERLIBS="${BCSLIB_DIR}/bcsgpulib.a "
+  MARCCUDALIBS1="-L${BCSLIB_DIR}/cuda_dummy -lmarccuda "
+  MARCCUDALIBS2="-L${BCSLIB_DIR}/cuda       -lmarccuda "
+  MARCCUDALIBS=$MARCCUDALIBS1
+else
+  BCSSOLVERLIBS="${MARC_LIB}/bcslib.a "
+fi
+if test "$AEM_DLL" -eq 1
+then
+  BCSSOLVERLIBS=
+fi
+
+if test "$MARC_INTEGER_SIZE" = "i4" ; then
+ MKLLIB="$MARC_MKL/libmkl_scalapack_lp64.a  -Wl,--start-group $MARC_MKL/libmkl_intel_lp64.a  $MARC_MKL/libmkl_intel_thread.a $MARC_MKL/libmkl_core.a $MUMPSSOLVERLIBS2 -Wl,--end-group"
+else
+ MKLLIB="$MARC_MKL/libmkl_scalapack_ilp64.a -Wl,--start-group $MARC_MKL/libmkl_intel_ilp64.a $MARC_MKL/libmkl_intel_thread.a $MARC_MKL/libmkl_core.a $MUMPSSOLVERLIBS2 -Wl,--end-group"
+fi
+
+SECLIBS="-L$MARC_LIB -llapi"
+
+SOLVERLIBS="${BCSSOLVERLIBS} ${VKISOLVERLIBS} ${CASISOLVERLIBS} ${MF2SOLVERLIBS} \
+  $MKLLIB -L$MARC_MKL -liomp5 \
+  $MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/kdtree2.a $HDF_LIBS"
+
+SOLVERLIBS_DLL=${SOLVERLIBS}
+if test "$AEM_DLL" -eq 1
+then
+SOLVERLIBS_DLL="$MKLLIB -L$MARC_MKL -liomp5 $MARC_LIB/blas_src.a"
+fi
+MRCLIBS="$MARC_LIB/clib.a ${CASISOLVERLIBS}"
+MRCLIBSPAR="$MARC_LIB/clib.a"
+STUBS="$MARC_LIB/stubs.a "
+MNFLIBS="$MARC_LIB/libmnf.a"
+MDUSER="$MARC_LIB/md_user.a"
+if test "X$MARC_SIMUFACT" != "X"
+then
+ SFLIB="-L$SFMATDIR -lMBA_Grain"
+else
+ SFLIB=" "
+fi
+OPENMP="-qopenmp"
+
+if test "$AEM_DLL" -eq 1
+then
+ LOAD_DLL=$LOAD
+ OPENMP=
+ LIBMNF=
+ OPENSSL=NONE
+fi
+
+SYSLIBS=" $OPENMP -lpthread -shared-intel -cxxlib"
+
+# Uncomment the following lines to turn on the trace and comment out the next 4 lines
+# if test $MPITYPE = intelmpi
+# then
+#  SYSLIBS="-L${VT_ROOT}/lib -lVT -ldwarf -lelf -lm -lpthread \
+#           -L${MPI_ROOT}/lib64 -lmpi -lmpiif -lmpigi -lrt"
+# fi
+if test $MPITYPE = intelmpi
+then
+ SYSLIBS="-L${MPI_ROOT}/lib -lmpi_mt -lmpifort -lrt $OPENMP -threads -lpthread -shared-intel -cxxlib"
+fi
+
+
+SYSLIBSPAR=" "
+
+MARC_DLL_CODES="runmarc.f"
+
+
+BLAS_SRC="dzero.f icopy.f izero.f"
+if test "$_OEM_NASTRAN" -ne 0
+then
+  if test "$MARC_INTEGER_SIZE" = "i4" ; then
+   BLAS_SRC="$BLAS_SRC dsctr.f zsctr.f dzasum.f daxpyi.f zaxpyi.f dgthr.f zgthr.f"
+  else
+   BLAS_SRC="ALL"
+  fi
+fi
+
+LOW_OPT_CODES="are163.f contro.f ndext.f omarc.f omarca.f omarcb.f omarcc.f \
+               omars.f fixbc.f triang.f  bet049.f norst3.f eldata.f \
+               elec*.f elct*.f fmeig.f oada00.f ogeig.f updtrbe2.f cycrota.f \
+               cordef.f ogpk.f ogtan.f eldam.f formrbe3.f \
+               inertie.f em_sso072.f cn_fol3d_qpatch6.f cosim_begin.f"
+if test "$MARC_INTEGER_SIZE" = "i8" ; then
+  LOW_OPT_CODES="$LOW_OPT_CODES bbcseg.f"
+fi
+
+HIGH_OPT_CODES="dpsmsa1.f  dpsmsa2.f  dpsmsa3.f   dpsmsa4.f  dpsmsa5.f  dpsmsa6.f \
+                dpsmsa7.f  dpsmsa8.f  dpsmsa9.f  dpsmsa10.f dpsmsa11.f dpsmsa12.f \
+               dpsmsa13.f dpsmsa14.f dpsmsa15.f  dpsmsa16.f dpsmsah.f tpsmsah.f cn_qsort4_11.f \
+                prei11.f prei12.f prei31.f prei32.f prei41.f prei42.f prei61.f prei62.f \
+                prei1n.f prei2n.f cgfullnts1.f cgfullnts2.f cg1n.f cg2n.f cg3n.f \
+                cg4n.f cg5n.f cg6n.f cgnn.f sortab.f sortab1.f triann1.f preinv_nts.f "
+
+
+
+MAXNUM=1000000

installation/mods_MarcMentat/2019.1/Mentat_bin/edit_window

@@ -0,0 +1,5 @@
+#!/bin/sh
+# This script opens a window running an editor.
+# The command to invoke the editor is specified during DAMASK installation
+
+%EDITOR% $*

installation/mods_MarcMentat/2019.1/Mentat_bin/edit_window.original

@@ -0,0 +1,18 @@
+#!/bin/sh
+# This script opens a window running an editor. The default window is an
+# xterm, and the default editor is vi. These may be customized.
+
+dir=
+for d in /usr/bin /usr/bin/X11; do
+  if test -x "$d/xterm"; then
+    dir="$d"
+    break
+  fi
+done
+
+if test -z "$dir"; then
+  echo "$0: Could not find xterm"
+  exit 1
+fi
+
+"$dir/xterm" -T "vi $*" -n "vi $*" -e vi $*

installation/mods_MarcMentat/2019.1/Mentat_bin/kill1.original

@@ -0,0 +1,8 @@
+#!/bin/sh
+
+if [ "$1" = "" ]; then
+ echo "usage: $0 job_name"
+ exit 1
+fi
+
+echo STOP > $1.cnt

installation/mods_MarcMentat/2019.1/Mentat_bin/kill4

@@ -0,0 +1,8 @@
+#!/bin/sh
+
+if [ "$1" = "" ]; then
+ echo "usage: $0 job_name"
+ exit 1
+fi
+
+echo STOP > $1.cnt

installation/mods_MarcMentat/2019.1/Mentat_bin/kill5

@@ -0,0 +1,8 @@
+#!/bin/sh
+
+if [ "$1" = "" ]; then
+ echo "usage: $0 job_name"
+ exit 1
+fi
+
+echo STOP > $1.cnt

installation/mods_MarcMentat/2019.1/Mentat_bin/kill6

@@ -0,0 +1,8 @@
+#!/bin/sh
+
+if [ "$1" = "" ]; then
+ echo "usage: $0 job_name"
+ exit 1
+fi
+
+echo STOP > $1.cnt

installation/mods_MarcMentat/2019.1/Mentat_bin/submit1.original

@@ -0,0 +1,189 @@
+#!/bin/sh
+#
+# The exit status of this script is read by Mentat.
+# Normal exit status is 0.
+#
+
+DIR=/nethome/f.roters/temp/msc/marc2019.1
+if test $MARCDIR1
+then
+ DIR=$MARCDIR1
+fi
+
+if test -z "$DIR"; then
+  REALCOM="`ls -l $0 |awk '{ print $NF; }'`"
+  DIRSCRIPT=`dirname $REALCOM`
+  case $DIRSCRIPT in
+    \/*)
+    ;;
+    *)
+      DIRSCRIPT=`pwd`/$DIRSCRIPT
+      ;;
+  esac
+  . $DIRSCRIPT/getarch
+
+  DIR="$MENTAT_MARCDIR"
+fi
+
+SRCEXT=.f
+SRCEXTC=.F
+RSTEXT=.t08
+PSTEXT=.t19
+PSTEXTB=.t16
+VWFCEXT=.vfs
+
+slv=$1
+version=$2
+ndom_fea_solver=$3
+ndom_preprocessor=$4
+hostfile=$5
+compat=$6
+job=$7
+srcfile=$8
+srcmeth=$9
+shift 9       # cannot use $10, $11, ...
+restart=$1
+postfile=$2
+viewfactorsfile=$3
+copy_datfile="-ci $4"
+copy_postfile="-cr $5"
+scr_dir=$6
+dcoup=$7
+assem_recov_nthread=$8
+nthread=$9
+shift 9       # cannot use $10, $11, ...
+nsolver=$1
+mode=$2
+gpu=$3
+
+if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
+  slv="-iam sfm"
+fi
+if [ "$slv" == "marc" ]; then
+  slv=""
+fi
+if [ "$slv" == "datfit" ]; then
+  slv="-iam datfit"
+fi
+
+if [ "$ndom_fea_solver" != "" -a "$ndom_fea_solver" != "1" ]; then
+  nprocds="-nprocds $ndom_fea_solver"
+else
+  nprocd=""
+  if [ "$ndom_preprocessor" != "" -a "$ndom_preprocessor" != "1" ]; then
+    nprocd="-nprocd $ndom_preprocessor"
+  else
+    nprocd=""
+  fi
+fi
+
+if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
+  srcfile=`echo $srcfile | sed "s/$SRCEXT$//" | sed "s/$SRCEXTC$//"`
+  case "$srcmeth" in
+    -)
+      srcfile="-u $srcfile"
+      ;;
+    compsave)
+      srcfile="-u $srcfile -save y"
+      ;;
+    runsaved)
+      srcfile="-prog $srcfile"
+      ;;
+  esac
+else
+  srcfile=""
+fi
+
+if [ "$restart" != "" -a "$restart" != "-" ]; then
+  restart=`echo $restart | sed "s/$RSTEXT$//"`
+  restart="-r $restart"
+else
+  restart=""
+fi
+
+if [ "$postfile" != "" -a "$postfile" != "-" ]; then
+  postfile=`echo $postfile | sed "s/$PSTEXT$//"`
+  postfile=`echo $postfile | sed "s/$PSTEXTB$//"`
+  postfile="-pid $postfile"
+else
+  postfile=""
+fi
+
+if [ "$viewfactorsfile" != "" -a "$viewfactorsfile" != "-" ]; then
+  viewfactorsfile=`echo $viewfactorsfile | sed "s/$VWFCEXT$//"`
+  viewfactorsfile="-vf $viewfactorsfile"
+else
+  viewfactorsfile=""
+fi
+
+if [ "$hostfile" != "" -a "$hostfile" != "-" ]; then
+  hostfile="-ho $hostfile"
+else
+  hostfile=""
+fi
+
+if [ "$compat" != "" -a "$compat" != "-" ]; then
+  compat="-co $compat"
+else
+  compat=""
+fi
+
+if [ "$scr_dir" != "" -a "$scr_dir" != "-" ]; then
+  scr_dir="-sd $scr_dir"
+else
+  scr_dir=""
+fi
+
+if [ "$dcoup" != "" -a "$dcoup" != "0" ]; then
+  dcoup="-dcoup $dcoup"
+else
+  dcoup=""
+fi
+
+if [ "$assem_recov_nthread" != "" -a "$assem_recov_nthread" != "1" ]; then
+  assem_recov_nthread="-nthread_elem $assem_recov_nthread"
+else
+  assem_recov_nthread=""
+fi
+
+if [ "$nthread" != "" -a "$nthread" != "0" -a "$nthread" != "1" ]; then
+  nthread="-nthread $nthread"
+else
+  nthread=""
+fi
+
+if [ "$nsolver" != "" -a "$nsolver" != "0" ]; then
+  nsolver="-nsolver $nsolver"
+else
+  nsolver=""
+fi
+
+case "$mode" in
+ 4) mode="-mo i4" ;;
+ 8) mode="-mo i8" ;;
+ *) mode= ;;
+esac
+
+if [ "$gpu" != "" -a "$gpu" != "-" ]; then
+ gpu="-gpu $gpu"
+else
+ gpu=""
+fi
+
+rm -f $job.cnt
+rm -f $job.sts
+rm -f $job.out
+rm -f $job.log
+
+# To prevent a mismatch with the python version used by the solver
+#  do *not* prepend $MENTAT_INSTALL_DIR/python/bin to environment variable PATH
+#  unset environment variables PYTHONHOME and PYTHONPATH
+unset PYTHONHOME
+unset PYTHONPATH
+
+"${DIR}/tools/run_marc" $slv -j $job -v n -b y $nprocds $nprocd \
+                        $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                        $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                        $assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
+sleep 1
+exit 0

installation/mods_MarcMentat/2019.1/Mentat_bin/submit4

@@ -0,0 +1,191 @@
+#!/bin/sh
+#
+# The exit status of this script is read by Mentat.
+# Normal exit status is 0.
+#
+
+DIR=%INSTALLDIR%/marc%VERSION%
+
+if test $MARCDIR1
+then
+ DIR=$MARCDIR1
+fi
+
+if test -z "$DIR"; then
+  REALCOM="`ls -l $0 |awk '{ print $NF; }'`"
+  DIRSCRIPT=`dirname $REALCOM`
+  case $DIRSCRIPT in
+    \/*)
+    ;;
+    *)
+      DIRSCRIPT=`pwd`/$DIRSCRIPT
+      ;;
+  esac
+  . $DIRSCRIPT/getarch
+
+  DIR="$MENTAT_MARCDIR"
+fi
+
+SRCEXT=.f
+SRCEXTC=.F
+RSTEXT=.t08
+PSTEXT=.t19
+PSTEXTB=.t16
+VWFCEXT=.vfs
+
+slv=$1
+version=$2
+ndom_fea_solver=$3
+ndom_preprocessor=$4
+hostfile=$5
+compat=$6
+job=$7
+srcfile=$8
+srcmeth=$9
+shift 9       # cannot use $10, $11, ...
+restart=$1
+postfile=$2
+viewfactorsfile=$3
+copy_datfile="-ci $4"
+copy_postfile="-cr $5"
+scr_dir=$6
+dcoup=$7
+assem_recov_nthread=$8
+nthread=$9
+shift 9       # cannot use $10, $11, ...
+nsolver=$1
+mode=$2
+gpu=$3
+
+if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
+  slv="-iam sfm"
+fi
+if [ "$slv" = "marc" ]; then
+  slv=""
+fi
+if [ "$slv" = "datfit" ]; then
+  slv="-iam datfit"
+fi
+
+if [ "$ndom_fea_solver" != "" -a "$ndom_fea_solver" != "1" ]; then
+  nprocds="-nprocds $ndom_fea_solver"
+else
+  nprocd=""
+  if [ "$ndom_preprocessor" != "" -a "$ndom_preprocessor" != "1" ]; then
+    nprocd="-nprocd $ndom_preprocessor"
+  else
+    nprocd=""
+  fi
+fi
+
+if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
+  srcfile=`echo $srcfile | sed "s/$SRCEXT$//" | sed "s/$SRCEXTC$//"`
+  case "$srcmeth" in
+    -)
+      srcfile="-u $srcfile"
+      ;;
+    compsave)
+      srcfile="-u $srcfile -save y"
+      ;;
+    runsaved)
+      srcfile=${srcfile%.*}".marc"
+      srcfile="-prog $srcfile"
+      ;;
+  esac
+else
+  srcfile=""
+fi
+
+if [ "$restart" != "" -a "$restart" != "-" ]; then
+  restart=`echo $restart | sed "s/$RSTEXT$//"`
+  restart="-r $restart"
+else
+  restart=""
+fi
+
+if [ "$postfile" != "" -a "$postfile" != "-" ]; then
+  postfile=`echo $postfile | sed "s/$PSTEXT$//"`
+  postfile=`echo $postfile | sed "s/$PSTEXTB$//"`
+  postfile="-pid $postfile"
+else
+  postfile=""
+fi
+
+if [ "$viewfactorsfile" != "" -a "$viewfactorsfile" != "-" ]; then
+  viewfactorsfile=`echo $viewfactorsfile | sed "s/$VWFCEXT$//"`
+  viewfactorsfile="-vf $viewfactorsfile"
+else
+  viewfactorsfile=""
+fi
+
+if [ "$hostfile" != "" -a "$hostfile" != "-" ]; then
+  hostfile="-ho $hostfile"
+else
+  hostfile=""
+fi
+
+if [ "$compat" != "" -a "$compat" != "-" ]; then
+  compat="-co $compat"
+else
+  compat=""
+fi
+
+if [ "$scr_dir" != "" -a "$scr_dir" != "-" ]; then
+  scr_dir="-sd $scr_dir"
+else
+  scr_dir=""
+fi
+
+if [ "$dcoup" != "" -a "$dcoup" != "0" ]; then
+  dcoup="-dcoup $dcoup"
+else
+  dcoup=""
+fi
+
+if [ "$assem_recov_nthread" != "" -a "$assem_recov_nthread" != "1" ]; then
+  assem_recov_nthread="-nthread_elem $assem_recov_nthread"
+else
+  assem_recov_nthread=""
+fi
+
+if [ "$nthread" != "" -a "$nthread" != "0" -a "$nthread" != "1" ]; then
+  nthread="-nthread $nthread"
+else
+  nthread=""
+fi
+
+if [ "$nsolver" != "" -a "$nsolver" != "0" ]; then
+  nsolver="-nsolver $nsolver"
+else
+  nsolver=""
+fi
+
+case "$mode" in
+ 4) mode="-mo i4" ;;
+ 8) mode="-mo i8" ;;
+ *) mode= ;;
+esac
+
+if [ "$gpu" != "" -a "$gpu" != "-" ]; then
+ gpu="-gpu $gpu"
+else
+ gpu=""
+fi
+
+rm -f $job.cnt
+rm -f $job.sts
+rm -f $job.out
+rm -f $job.log
+
+# To prevent a mismatch with the python version used by the solver
+#  do *not* prepend $MENTAT_INSTALL_DIR/python/bin to environment variable PATH
+#  unset environment variables PYTHONHOME and PYTHONPATH
+unset PYTHONHOME
+unset PYTHONPATH
+
+"${DIR}/tools/run_damask_hmp" $slv -j $job -v n -b y $nprocds $nprocd \
+                        $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                        $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                        $assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
+sleep 1
+exit 0

installation/mods_MarcMentat/2019.1/Mentat_bin/submit5

@@ -0,0 +1,191 @@
+#!/bin/sh
+#
+# The exit status of this script is read by Mentat.
+# Normal exit status is 0.
+#
+
+DIR=%INSTALLDIR%/marc%VERSION%
+
+if test $MARCDIR1
+then
+ DIR=$MARCDIR1
+fi
+
+if test -z "$DIR"; then
+  REALCOM="`ls -l $0 |awk '{ print $NF; }'`"
+  DIRSCRIPT=`dirname $REALCOM`
+  case $DIRSCRIPT in
+    \/*)
+    ;;
+    *)
+      DIRSCRIPT=`pwd`/$DIRSCRIPT
+      ;;
+  esac
+  . $DIRSCRIPT/getarch
+
+  DIR="$MENTAT_MARCDIR"
+fi
+
+SRCEXT=.f
+SRCEXTC=.F
+RSTEXT=.t08
+PSTEXT=.t19
+PSTEXTB=.t16
+VWFCEXT=.vfs
+
+slv=$1
+version=$2
+ndom_fea_solver=$3
+ndom_preprocessor=$4
+hostfile=$5
+compat=$6
+job=$7
+srcfile=$8
+srcmeth=$9
+shift 9       # cannot use $10, $11, ...
+restart=$1
+postfile=$2
+viewfactorsfile=$3
+copy_datfile="-ci $4"
+copy_postfile="-cr $5"
+scr_dir=$6
+dcoup=$7
+assem_recov_nthread=$8
+nthread=$9
+shift 9       # cannot use $10, $11, ...
+nsolver=$1
+mode=$2
+gpu=$3
+
+if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
+  slv="-iam sfm"
+fi
+if [ "$slv" = "marc" ]; then
+  slv=""
+fi
+if [ "$slv" = "datfit" ]; then
+  slv="-iam datfit"
+fi
+
+if [ "$ndom_fea_solver" != "" -a "$ndom_fea_solver" != "1" ]; then
+  nprocds="-nprocds $ndom_fea_solver"
+else
+  nprocd=""
+  if [ "$ndom_preprocessor" != "" -a "$ndom_preprocessor" != "1" ]; then
+    nprocd="-nprocd $ndom_preprocessor"
+  else
+    nprocd=""
+  fi
+fi
+
+if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
+  srcfile=`echo $srcfile | sed "s/$SRCEXT$//" | sed "s/$SRCEXTC$//"`
+  case "$srcmeth" in
+    -)
+      srcfile="-u $srcfile"
+      ;;
+    compsave)
+      srcfile="-u $srcfile -save y"
+      ;;
+    runsaved)
+      srcfile=${srcfile%.*}".marc"
+      srcfile="-prog $srcfile"
+      ;;
+  esac
+else
+  srcfile=""
+fi
+
+if [ "$restart" != "" -a "$restart" != "-" ]; then
+  restart=`echo $restart | sed "s/$RSTEXT$//"`
+  restart="-r $restart"
+else
+  restart=""
+fi
+
+if [ "$postfile" != "" -a "$postfile" != "-" ]; then
+  postfile=`echo $postfile | sed "s/$PSTEXT$//"`
+  postfile=`echo $postfile | sed "s/$PSTEXTB$//"`
+  postfile="-pid $postfile"
+else
+  postfile=""
+fi
+
+if [ "$viewfactorsfile" != "" -a "$viewfactorsfile" != "-" ]; then
+  viewfactorsfile=`echo $viewfactorsfile | sed "s/$VWFCEXT$//"`
+  viewfactorsfile="-vf $viewfactorsfile"
+else
+  viewfactorsfile=""
+fi
+
+if [ "$hostfile" != "" -a "$hostfile" != "-" ]; then
+  hostfile="-ho $hostfile"
+else
+  hostfile=""
+fi
+
+if [ "$compat" != "" -a "$compat" != "-" ]; then
+  compat="-co $compat"
+else
+  compat=""
+fi
+
+if [ "$scr_dir" != "" -a "$scr_dir" != "-" ]; then
+  scr_dir="-sd $scr_dir"
+else
+  scr_dir=""
+fi
+
+if [ "$dcoup" != "" -a "$dcoup" != "0" ]; then
+  dcoup="-dcoup $dcoup"
+else
+  dcoup=""
+fi
+
+if [ "$assem_recov_nthread" != "" -a "$assem_recov_nthread" != "1" ]; then
+  assem_recov_nthread="-nthread_elem $assem_recov_nthread"
+else
+  assem_recov_nthread=""
+fi
+
+if [ "$nthread" != "" -a "$nthread" != "0" -a "$nthread" != "1" ]; then
+  nthread="-nthread $nthread"
+else
+  nthread=""
+fi
+
+if [ "$nsolver" != "" -a "$nsolver" != "0" ]; then
+  nsolver="-nsolver $nsolver"
+else
+  nsolver=""
+fi
+
+case "$mode" in
+ 4) mode="-mo i4" ;;
+ 8) mode="-mo i8" ;;
+ *) mode= ;;
+esac
+
+if [ "$gpu" != "" -a "$gpu" != "-" ]; then
+ gpu="-gpu $gpu"
+else
+ gpu=""
+fi
+
+rm -f $job.cnt
+rm -f $job.sts
+rm -f $job.out
+rm -f $job.log
+
+# To prevent a mismatch with the python version used by the solver
+#  do *not* prepend $MENTAT_INSTALL_DIR/python/bin to environment variable PATH
+#  unset environment variables PYTHONHOME and PYTHONPATH
+unset PYTHONHOME
+unset PYTHONPATH
+
+"${DIR}/tools/run_damask_mp" $slv -j $job -v n -b y $nprocds $nprocd \
+                        $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                        $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                        $assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
+sleep 1
+exit 0

installation/mods_MarcMentat/2019.1/Mentat_bin/submit6

@@ -0,0 +1,191 @@
+#!/bin/sh
+#
+# The exit status of this script is read by Mentat.
+# Normal exit status is 0.
+#
+
+DIR=%INSTALLDIR%/marc%VERSION%
+
+if test $MARCDIR1
+then
+ DIR=$MARCDIR1
+fi
+
+if test -z "$DIR"; then
+  REALCOM="`ls -l $0 |awk '{ print $NF; }'`"
+  DIRSCRIPT=`dirname $REALCOM`
+  case $DIRSCRIPT in
+    \/*)
+    ;;
+    *)
+      DIRSCRIPT=`pwd`/$DIRSCRIPT
+      ;;
+  esac
+  . $DIRSCRIPT/getarch
+
+  DIR="$MENTAT_MARCDIR"
+fi
+
+SRCEXT=.f
+SRCEXTC=.F
+RSTEXT=.t08
+PSTEXT=.t19
+PSTEXTB=.t16
+VWFCEXT=.vfs
+
+slv=$1
+version=$2
+ndom_fea_solver=$3
+ndom_preprocessor=$4
+hostfile=$5
+compat=$6
+job=$7
+srcfile=$8
+srcmeth=$9
+shift 9       # cannot use $10, $11, ...
+restart=$1
+postfile=$2
+viewfactorsfile=$3
+copy_datfile="-ci $4"
+copy_postfile="-cr $5"
+scr_dir=$6
+dcoup=$7
+assem_recov_nthread=$8
+nthread=$9
+shift 9       # cannot use $10, $11, ...
+nsolver=$1
+mode=$2
+gpu=$3
+
+if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
+  slv="-iam sfm"
+fi
+if [ "$slv" = "marc" ]; then
+  slv=""
+fi
+if [ "$slv" = "datfit" ]; then
+  slv="-iam datfit"
+fi
+
+if [ "$ndom_fea_solver" != "" -a "$ndom_fea_solver" != "1" ]; then
+  nprocds="-nprocds $ndom_fea_solver"
+else
+  nprocd=""
+  if [ "$ndom_preprocessor" != "" -a "$ndom_preprocessor" != "1" ]; then
+    nprocd="-nprocd $ndom_preprocessor"
+  else
+    nprocd=""
+  fi
+fi
+
+if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
+  srcfile=`echo $srcfile | sed "s/$SRCEXT$//" | sed "s/$SRCEXTC$//"`
+  case "$srcmeth" in
+    -)
+      srcfile="-u $srcfile"
+      ;;
+    compsave)
+      srcfile="-u $srcfile -save y"
+      ;;
+    runsaved)
+      srcfile=${srcfile%.*}".marc"
+      srcfile="-prog $srcfile"
+      ;;
+  esac
+else
+  srcfile=""
+fi
+
+if [ "$restart" != "" -a "$restart" != "-" ]; then
+  restart=`echo $restart | sed "s/$RSTEXT$//"`
+  restart="-r $restart"
+else
+  restart=""
+fi
+
+if [ "$postfile" != "" -a "$postfile" != "-" ]; then
+  postfile=`echo $postfile | sed "s/$PSTEXT$//"`
+  postfile=`echo $postfile | sed "s/$PSTEXTB$//"`
+  postfile="-pid $postfile"
+else
+  postfile=""
+fi
+
+if [ "$viewfactorsfile" != "" -a "$viewfactorsfile" != "-" ]; then
+  viewfactorsfile=`echo $viewfactorsfile | sed "s/$VWFCEXT$//"`
+  viewfactorsfile="-vf $viewfactorsfile"
+else
+  viewfactorsfile=""
+fi
+
+if [ "$hostfile" != "" -a "$hostfile" != "-" ]; then
+  hostfile="-ho $hostfile"
+else
+  hostfile=""
+fi
+
+if [ "$compat" != "" -a "$compat" != "-" ]; then
+  compat="-co $compat"
+else
+  compat=""
+fi
+
+if [ "$scr_dir" != "" -a "$scr_dir" != "-" ]; then
+  scr_dir="-sd $scr_dir"
+else
+  scr_dir=""
+fi
+
+if [ "$dcoup" != "" -a "$dcoup" != "0" ]; then
+  dcoup="-dcoup $dcoup"
+else
+  dcoup=""
+fi
+
+if [ "$assem_recov_nthread" != "" -a "$assem_recov_nthread" != "1" ]; then
+  assem_recov_nthread="-nthread_elem $assem_recov_nthread"
+else
+  assem_recov_nthread=""
+fi
+
+if [ "$nthread" != "" -a "$nthread" != "0" -a "$nthread" != "1" ]; then
+  nthread="-nthread $nthread"
+else
+  nthread=""
+fi
+
+if [ "$nsolver" != "" -a "$nsolver" != "0" ]; then
+  nsolver="-nsolver $nsolver"
+else
+  nsolver=""
+fi
+
+case "$mode" in
+ 4) mode="-mo i4" ;;
+ 8) mode="-mo i8" ;;
+ *) mode= ;;
+esac
+
+if [ "$gpu" != "" -a "$gpu" != "-" ]; then
+ gpu="-gpu $gpu"
+else
+ gpu=""
+fi
+
+rm -f $job.cnt
+rm -f $job.sts
+rm -f $job.out
+rm -f $job.log
+
+# To prevent a mismatch with the python version used by the solver
+#  do *not* prepend $MENTAT_INSTALL_DIR/python/bin to environment variable PATH
+#  unset environment variables PYTHONHOME and PYTHONPATH
+unset PYTHONHOME
+unset PYTHONPATH
+
+"${DIR}/tools/run_damask_lmp" $slv -j $job -v n -b y $nprocds $nprocd \
+                        $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                        $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                        $assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
+sleep 1
+exit 0

installation/mods_MarcMentat/2019/Marc_tools/comp_damask_hmp

@@ -50,3 +50,4 @@ echo "program: $program"
     }
     /bin/rm $userobj
     /bin/rm $DIRJOB/*.mod
+    /bin/rm $DIRJOB/*.smod

installation/mods_MarcMentat/2019/Marc_tools/comp_damask_lmp

@@ -50,3 +50,4 @@ echo "program: $program"
     }
     /bin/rm $userobj
     /bin/rm $DIRJOB/*.mod
+    /bin/rm $DIRJOB/*.smod

installation/mods_MarcMentat/2019/Marc_tools/comp_damask_mp

@@ -50,3 +50,4 @@ echo "program: $program"
     }
     /bin/rm $userobj
     /bin/rm $DIRJOB/*.mod
+    /bin/rm $DIRJOB/*.smod

installation/mods_MarcMentat/2019/Marc_tools/run_damask_hmp

@@ -3241,6 +3241,7 @@ else
 fi
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 
 #
 # run marc
@@ -3573,6 +3574,7 @@ else # if test $link
 fi   # if test $link
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 
 #
 # run marc
@@ -3907,6 +3909,7 @@ else # if test $link
 fi   # if test $link
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 # done if no job id given
 if test -z "$jid"
 then

installation/mods_MarcMentat/2019/Marc_tools/run_damask_lmp

@@ -3241,6 +3241,7 @@ else
 fi
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 
 #
 # run marc
@@ -3573,6 +3574,7 @@ else # if test $link
 fi   # if test $link
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 
 #
 # run marc
@@ -3907,6 +3909,7 @@ else # if test $link
 fi   # if test $link
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 # done if no job id given
 if test -z "$jid"
 then

installation/mods_MarcMentat/2019/Marc_tools/run_damask_mp

@@ -3241,6 +3241,7 @@ else
 fi
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 
 #
 # run marc
@@ -3573,6 +3574,7 @@ else # if test $link
 fi   # if test $link
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 
 #
 # run marc
@@ -3907,6 +3909,7 @@ else # if test $link
 fi   # if test $link
 /bin/rm $userobj 2>/dev/null
 /bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
 # done if no job id given
 if test -z "$jid"
 then

installation/mods_MarcMentat/apply_DAMASK_modifications.py

@@ -0,0 +1,65 @@
+#!/usr/bin/env python3
+
+import os
+import glob
+import argparse
+from pathlib import Path
+
+import damask
+
+marc_version = float(damask.environment.options['MARC_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',
+     epilog = f'MSC_ROOT={msc_root} and MARC_VERSION={marc_version} (from {damask_root}/env/CONFIG)')
+parser.add_argument('--editor', dest='editor', metavar='string', default='vi',
+                    help='Name of the editor for MSC.Mentat (executable)')
+
+
+def copy_and_replace(in_file,dst):
+    with open(in_file) as f:
+        content = f.read()
+    content = content.replace('%INSTALLDIR%',str(damask_root/'bin'))
+    content = content.replace('%VERSION%',str(marc_version).replace('.0',''))
+    content = content.replace('%EDITOR%', parser.parse_args().editor)
+    with open(dst/Path(in_file).name,'w') as f:
+        f.write(content)
+
+
+print('adapting Marc tools...\n')
+
+src = damask_root/f'installation/mods_MarcMentat/{marc_version}/Marc_tools'
+dst = msc_root/f'marc{marc_version}/tools'
+for in_file in glob.glob(str(src/'*damask*')) + [str(src/'include_linux64')]:
+    copy_and_replace(in_file,dst)
+
+
+print('adapting Mentat scripts and menus...\n')
+
+src = damask_root/f'installation/mods_MarcMentat/{marc_version}/Mentat_bin'
+dst = msc_root/f'mentat{marc_version}/bin'
+for in_file in glob.glob(str(src/'*[!.original]')):
+    copy_and_replace(in_file,dst)
+
+src = damask_root/f'installation/mods_MarcMentat/{marc_version}/Mentat_menus'
+dst = msc_root/f'mentat{marc_version}/menus'
+for in_file in glob.glob(str(src/'job_run.ms')):
+    copy_and_replace(in_file,dst)
+
+
+print('compiling Mentat menu binaries...')
+
+executable = str(msc_root/f'mentat{marc_version}/bin/mentat')
+menu_file  = str(msc_root/f'mentat{marc_version}/menus/linux64/main.msb')
+os.system(f'xvfb-run {executable} -compile {menu_file}')
+
+
+print('setting file access rights...\n')
+
+for pattern in [msc_root/f'marc{marc_version}/tools/*damask*',
+                msc_root/f'mentat{marc_version}/bin/submit?',
+                msc_root/f'mentat{marc_version}/bin/kill?']:
+    for f in glob.glob(str(pattern)):
+        os.chmod(f,0o755)

installation/mods_MarcMentat/apply_DAMASK_modifications.sh

@@ -1,144 +0,0 @@
-#!/usr/bin/env bash
-
-SCRIPTLOCATION="$( cd "$( dirname "$0" )" && pwd )"
-DAMASK_ROOT=$SCRIPTLOCATION/../../
-
-if [ "x$MSC_ROOT" != "x" ]; then
- DEFAULT_DIR=$MSC_ROOT
-fi
-if [ "x$MARC_VERSION" != "x" ]; then
- DEFAULT_VERSION=$MARC_VERSION
-fi
-if [ "x$DAMASK_BIN" != "x" ]; then
- BIN_DIR=$DAMASK_ROOT/bin
-fi
-
-while [ ! -d "$SCRIPTLOCATION/$VERSION" ] || [ -z "$VERSION" ]
-do
-  echo "Input version of MARC/MENTAT installation: [${DEFAULT_VERSION}]"
-  read VERSION
-  if [ -z "$VERSION" ]; then
-    VERSION=${DEFAULT_VERSION}
-  fi
-  [[ -d "$SCRIPTLOCATION/$VERSION" ]] || echo -e "$VERSION not supported..!\n"
-done
-echo "MSC version: $VERSION"
-
-while [ ! -d "$INSTALLDIR" ] || [ -z "$INSTALLDIR" ]
-do
-  echo "Input path of MARC/MENTAT installation: [${DEFAULT_DIR}]"
-  read INSTALLDIR
-  if [ -z "$INSTALLDIR" ]; then
-    INSTALLDIR=${DEFAULT_DIR}
-  fi
-  [[ -d "$INSTALLDIR" ]] || echo -e "$INSTALLDIR not found..!\n"
-done
-
-INSTALLDIR=${INSTALLDIR%/}               # remove trailing slash
-echo "MSC installation path: $INSTALLDIR"
-
-DEFAULT_EDITOR='vi'
-EDITOR=''
-while [ -z "$EDITOR" ]
-do
-  echo "Input command to invoke your preferred editor: [${DEFAULT_EDITOR}]"
-  read EDITOR
-  if [ -z "$EDITOR" ]; then
-    EDITOR=${DEFAULT_EDITOR}
-  fi
-done
-echo "Editor: $EDITOR"
-
-# tools
-echo ''
-echo 'adapting Marc tools...'
-theDIR=$INSTALLDIR/marc$VERSION/tools
-for filename in 'comp_damask_mp' \
-                'comp_damask_lmp' \
-                'comp_damask_hmp' \
-                'run_damask_mp' \
-                'run_damask_lmp' \
-                'run_damask_hmp' \
-                'include_linux64'; do
-  cp $SCRIPTLOCATION/$VERSION/Marc_tools/$filename $theDIR
-  echo $theDIR/$filename | xargs perl -pi -e "s:%INSTALLDIR%:${INSTALLDIR}:g"
-  echo $theDIR/$filename | xargs perl -pi -e "s:%VERSION%:${VERSION}:g"
-  echo $filename
-done
-
-# Mentat scripts
-echo ''
-echo 'adapting Mentat scripts...'
-theDIR=$INSTALLDIR/mentat$VERSION/bin
-for filename in 'edit_window' \
-                'submit4' \
-                'submit5' \
-                'submit6' \
-                'kill4' \
-                'kill5' \
-                'kill6'; do
-  cp $SCRIPTLOCATION/$VERSION/Mentat_bin/$filename $theDIR
-  echo $theDIR/$filename | xargs perl -pi -e "s:%INSTALLDIR%:${INSTALLDIR}:g"
-  echo $theDIR/$filename | xargs perl -pi -e "s:%VERSION%:${VERSION}:g"
-  echo $theDIR/$filename | xargs perl -pi -e "s:%EDITOR%:${EDITOR}:g"
-  echo $filename
-done
-
-# Mentat scripts
-echo -e '\nadapting Mentat menus...'
-theDIR=$INSTALLDIR/mentat$VERSION/menus
-for filename in 'job_run.ms'; do
-  cp $SCRIPTLOCATION/$VERSION/Mentat_menus/$filename $theDIR
-  echo $theDIR/$filename | xargs perl -pi -e "s:%INSTALLDIR%:${INSTALLDIR}:g"
-  echo $theDIR/$filename | xargs perl -pi -e "s:%VERSION%:${VERSION}:g"
-  echo $filename
-done
-
-# compile menus
-echo ''
-echo 'compiling Mentat menu binaries...'
-$(which xvfb-run 2>/dev/null) $INSTALLDIR/mentat$VERSION/bin/mentat -compile $INSTALLDIR/mentat$VERSION/menus/linux64/main.msb
-[[ $? != 0 ]] && echo '...failed. Try installing xvfb-run on your system.'
-
-# setting access rights
-echo ''
-echo 'setting file access rights...'
-for filename in marc$VERSION/tools/run_damask* \
-                marc$VERSION/tools/comp_damask* \
-                mentat$VERSION/bin/submit{4..6} \
-                mentat$VERSION/bin/kill{4..6} ; do
-  chmod 755 $INSTALLDIR/${filename}
-done
-
-#creating symlinks for run_damask_scripts
-
-if [ -d "$BIN_DIR" ]; then
-  echo ''
-  echo "Do you want to create symlinks for run_damask scripts in ${BIN_DIR} [YES/no] ?"
-  read YESNO
-    if [ -z "$YESNO" ]; then
-      YESNO=yes
-    fi
-  case $YESNO in
-   y* | Y* )
-    echo''
-    echo 'creating symlinks ...'
-    echo''
-    theDIR=$INSTALLDIR/marc$VERSION/tools
-    for filename in 'run_damask_mp' \
-                    'run_damask_lmp' \
-                    'run_damask_hmp'; do
-      echo ${filename:4}$VERSION
-      [ -f $BIN_DIR/${filename:4}$VERSION ] && rm $BIN_DIR/${filename:4}$VERSION
-      ln -s $theDIR/$filename $BIN_DIR/${filename:4}$VERSION 
-    done
-    ;;
-  esac
-fi
-
-# precompiling user subroutine
-echo ''
-echo 'precompiling $VERSION HYPELA2 user subroutine...'
-echo 'not yet implemented..!'
-
-echo -e '\ndone.'

installation/mods_MarcMentat/installation.txt

@@ -11,7 +11,7 @@ The Intel Fortran compiler needs to be installed.
 
 1) Install Marc, Mentat and Documentation as usual
    Run the test example including subroutines to confirm that the installation of both Marc/Mentat and the Intel Fortran Compiler is ok!
-2) Run the apply_DAMASK_modifications.sh script from this directory.
+2) Run the apply_DAMASK_modifications.py script from this directory.
 
 
 APPENDIX:

python/damask/__init__.py

@@ -5,9 +5,11 @@ import re as _re
 name = 'damask'
 with open(_Path(__file__).parent/_Path('VERSION')) as _f:
     version = _re.sub(r'^v','',_f.readline().strip())
+    __version__ = version
 
 # make classes directly accessible as damask.Class
-from ._environment import Environment      # noqa
+from ._environment import Environment as _ # noqa
+environment = _()
 from ._table       import Table            # noqa
 from ._vtk         import VTK              # noqa
 from ._colormap    import Colormap         # noqa
@@ -19,6 +21,7 @@ from ._geom        import Geom             # noqa
 from .             import solver           # noqa
 
 # deprecated
+Environment = _
 from ._asciitable  import ASCIItable       # noqa
 from ._test        import Test             # noqa
 from .config       import Material         # noqa

python/damask/_colormap.py

@@ -1,8 +1,11 @@
+import os
 import json
 import functools
 
 import numpy as np
 import matplotlib as mpl
+if os.name == 'posix' and 'DISPLAY' not in os.environ:
+    mpl.use('Agg')
 import matplotlib.pyplot as plt
 from matplotlib import cm
 

python/damask/_environment.py

@@ -3,7 +3,6 @@ from pathlib import Path
 
 class Environment:
 
-    # ToDo: Probably, we don't need a class (just a module with a few functions)
     def __init__(self):
         """Do Nothing."""
         pass

python/damask/_geom.py

@@ -6,9 +6,9 @@ from functools import partial
 import numpy as np
 from scipy import ndimage,spatial
 
+import damask
 from . import VTK
 from . import util
-from . import Environment
 from . import grid_filters
 
 
@@ -362,7 +362,7 @@ class Geom:
             seeds_p   = seeds
             coords    = grid_filters.cell_coord0(grid,size).reshape(-1,3)
 
-        pool = multiprocessing.Pool(processes = int(Environment().options['DAMASK_NUM_THREADS']))
+        pool = multiprocessing.Pool(processes = int(damask.environment.options['DAMASK_NUM_THREADS']))
         result = pool.map_async(partial(Geom._find_closest_seed,seeds_p,weights_p), [coord for coord in coords])
         pool.close()
         pool.join()

python/damask/_lattice.py

@@ -1,11 +1,9 @@
 import numpy as np
 
-from . import Rotation
-
 
 class Symmetry:
     """
-    Symmetry operations for lattice systems.
+    Symmetry-related operations for crystal systems.
 
     References
     ----------
@@ -13,34 +11,34 @@ class Symmetry:
 
     """
 
-    lattices = [None,'orthorhombic','tetragonal','hexagonal','cubic',]
+    crystal_systems = [None,'orthorhombic','tetragonal','hexagonal','cubic']
 
-    def __init__(self, symmetry = None):
+    def __init__(self, system = None):
         """
         Symmetry Definition.
 
         Parameters
         ----------
-        symmetry : str, optional
+        system : {None,'orthorhombic','tetragonal','hexagonal','cubic'}, optional
-            label of the crystal system
+            Name of the crystal system. Defaults to 'None'.
 
         """
-        if symmetry is not None and symmetry.lower() not in Symmetry.lattices:
+        if system is not None and system.lower() not in self.crystal_systems:
-            raise KeyError(f'Symmetry/crystal system "{symmetry}" is unknown')
+            raise KeyError(f'Crystal system "{system}" is unknown')
 
-        self.lattice = symmetry.lower() if isinstance(symmetry,str) else symmetry
+        self.system = system.lower() if isinstance(system,str) else system
 
 
     def __copy__(self):
         """Copy."""
-        return self.__class__(self.lattice)
+        return self.__class__(self.system)
 
     copy = __copy__
 
 
     def __repr__(self):
         """Readable string."""
-        return f'{self.lattice}'
+        return f'{self.system}'
 
 
     def __eq__(self, other):
@@ -53,7 +51,7 @@ class Symmetry:
             Symmetry to check for equality.
 
         """
-        return self.lattice == other.lattice
+        return self.system == other.system
 
     def __neq__(self, other):
         """
@@ -77,14 +75,16 @@ class Symmetry:
             Symmetry to check for for order.
 
         """
-        myOrder    = Symmetry.lattices.index(self.lattice)
+        myOrder    = self.crystal_systems.index(self.system)
-        otherOrder = Symmetry.lattices.index(other.lattice)
+        otherOrder = self.crystal_systems.index(other.system)
         return (myOrder > otherOrder) - (myOrder < otherOrder)
 
-    def symmetryOperations(self,members=[]):
+
-        """List (or single element) of symmetry operations as rotations."""
+    @property
-        if self.lattice == 'cubic':
+    def symmetry_operations(self):
-            symQuats =  [
+        """Symmetry operations as quaternions."""
+        if self.system == 'cubic':
+            sym_quats =  [
                           [ 1.0,            0.0,            0.0,            0.0            ],
                           [ 0.0,            1.0,            0.0,            0.0            ],
                           [ 0.0,            0.0,            1.0,            0.0            ],
@@ -110,8 +110,8 @@ class Symmetry:
                           [-0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0,            0.0            ],
                           [-0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0,            0.0            ],
                         ]
-        elif self.lattice == 'hexagonal':
+        elif self.system == 'hexagonal':
-            symQuats =  [
+            sym_quats =  [
                           [ 1.0,            0.0,            0.0,            0.0            ],
                           [-0.5*np.sqrt(3), 0.0,            0.0,           -0.5            ],
                           [ 0.5,            0.0,            0.0,            0.5*np.sqrt(3) ],
@@ -125,8 +125,8 @@ class Symmetry:
                           [ 0.0,           -0.5,           -0.5*np.sqrt(3), 0.0            ],
                           [ 0.0,            0.5*np.sqrt(3), 0.5,            0.0            ],
                         ]
-        elif self.lattice == 'tetragonal':
+        elif self.system == 'tetragonal':
-            symQuats =  [
+            sym_quats =  [
                           [ 1.0,            0.0,            0.0,            0.0            ],
                           [ 0.0,            1.0,            0.0,            0.0            ],
                           [ 0.0,            0.0,            1.0,            0.0            ],
@@ -136,64 +136,54 @@ class Symmetry:
                           [ 0.5*np.sqrt(2), 0.0,            0.0,            0.5*np.sqrt(2) ],
                           [-0.5*np.sqrt(2), 0.0,            0.0,            0.5*np.sqrt(2) ],
                         ]
-        elif self.lattice == 'orthorhombic':
+        elif self.system == 'orthorhombic':
-            symQuats =  [
+            sym_quats =  [
                           [ 1.0,0.0,0.0,0.0 ],
                           [ 0.0,1.0,0.0,0.0 ],
                           [ 0.0,0.0,1.0,0.0 ],
                           [ 0.0,0.0,0.0,1.0 ],
                         ]
         else:
-            symQuats =  [
+            sym_quats =  [
                           [ 1.0,0.0,0.0,0.0 ],
                         ]
-
+        return np.array(sym_quats)
-        symOps = list(map(Rotation,
-                      np.array(symQuats)[np.atleast_1d(members) if members != [] else range(len(symQuats))]))
-        try:
-            iter(members)                                                                           # asking for (even empty) list of members?
-        except TypeError:
-            return symOps[0]                                                                        # no, return rotation object
-        else:
-            return symOps                                                                           # yes, return list of rotations
 
 
-    def inFZ(self,rodrigues):
+    def in_FZ(self,rho):
         """
-        Check whether given Rodrigues-Frank vector falls into fundamental zone of own symmetry.
+        Check whether given Rodrigues-Frank vector falls into fundamental zone.
 
         Fundamental zone in Rodrigues space is point symmetric around origin.
         """
-        if (len(rodrigues) != 3):
+        if(rho.shape[-1] != 3):
-            raise ValueError('Input is not a Rodrigues-Frank vector.\n')
+            raise ValueError('Input is not a Rodrigues-Frank vector field.')
 
-        if np.any(rodrigues == np.inf): return False
+        rho_abs = np.abs(rho)
 
-        Rabs = abs(rodrigues)
+        with np.errstate(invalid='ignore'):
-
+            # using '*'/prod for 'and'
-        if self.lattice == 'cubic':
+            if self.system == 'cubic':
-            return     np.sqrt(2.0)-1.0 >= Rabs[0] \
+                return np.where(np.prod(np.sqrt(2)-1. >= rho_abs,axis=-1) * \
-                   and np.sqrt(2.0)-1.0 >= Rabs[1] \
+                                (1. >= np.sum(rho_abs,axis=-1)),True,False)
-                   and np.sqrt(2.0)-1.0 >= Rabs[2] \
+            elif self.system == 'hexagonal':
-                   and 1.0 >= Rabs[0] + Rabs[1] + Rabs[2]
+                return np.where(np.prod(1.             >= rho_abs,axis=-1) * \
-        elif self.lattice == 'hexagonal':
+                                (2. >= np.sqrt(3)*rho_abs[...,0] + rho_abs[...,1]) * \
-            return     1.0 >= Rabs[0] and 1.0 >= Rabs[1] and 1.0 >= Rabs[2] \
+                                (2. >= np.sqrt(3)*rho_abs[...,1] + rho_abs[...,0]) * \
-                   and 2.0 >= np.sqrt(3)*Rabs[0] + Rabs[1] \
+                                (2. >= np.sqrt(3) + rho_abs[...,2]),True,False)
-                   and 2.0 >= np.sqrt(3)*Rabs[1] + Rabs[0] \
+            elif self.system == 'tetragonal':
-                   and 2.0 >= np.sqrt(3) + Rabs[2]
+                return np.where(np.prod(1.             >= rho_abs[...,:2],axis=-1) * \
-        elif self.lattice == 'tetragonal':
+                                (np.sqrt(2) >= rho_abs[...,0] + rho_abs[...,1]) * \
-            return     1.0 >= Rabs[0] and 1.0 >= Rabs[1] \
+                                (np.sqrt(2) >= rho_abs[...,2] + 1.),True,False)
-                   and np.sqrt(2.0) >= Rabs[0] + Rabs[1] \
+            elif self.system == 'orthorhombic':
-                   and np.sqrt(2.0) >= Rabs[2] + 1.0
+                return np.where(np.prod(1.             >= rho_abs,axis=-1),True,False)
-        elif self.lattice == 'orthorhombic':
-            return     1.0 >= Rabs[0] and 1.0 >= Rabs[1] and 1.0 >= Rabs[2]
             else:
-            return True
+                return np.where(np.all(np.isfinite(rho_abs),axis=-1),True,False)
 
 
-    def inDisorientationSST(self,rodrigues):
+    def in_disorientation_SST(self,rho):
         """
-        Check whether given Rodrigues-Frank vector (of misorientation) falls into standard stereographic triangle of own symmetry.
+        Check whether given Rodrigues-Frank vector (of misorientation) falls into standard stereographic triangle.
 
         References
         ----------
@@ -201,27 +191,33 @@ class Symmetry:
         https://doi.org/10.1107/S0108767391006864
 
         """
-        if (len(rodrigues) != 3):
+        if(rho.shape[-1] != 3):
-            raise ValueError('Input is not a Rodrigues-Frank vector.\n')
+            raise ValueError('Input is not a Rodrigues-Frank vector field.')
-        R = rodrigues
 
-        epsilon = 0.0
+        with np.errstate(invalid='ignore'):
-        if self.lattice == 'cubic':
+            # using '*' for 'and'
-            return R[0] >= R[1]+epsilon              and R[1] >= R[2]+epsilon and R[2] >= epsilon
+            if self.system == 'cubic':
-        elif self.lattice == 'hexagonal':
+                return np.where((rho[...,0] >= rho[...,1]) * \
-            return R[0] >= np.sqrt(3)*(R[1]-epsilon) and R[1] >= epsilon      and R[2] >= epsilon
+                                (rho[...,1] >= rho[...,2]) * \
-        elif self.lattice == 'tetragonal':
+                                (rho[...,2] >= 0),True,False)
-            return R[0] >= R[1]-epsilon              and R[1] >= epsilon      and R[2] >= epsilon
+            elif self.system == 'hexagonal':
-        elif self.lattice == 'orthorhombic':
+                return np.where((rho[...,0] >= rho[...,1]*np.sqrt(3)) * \
-            return R[0] >= epsilon                   and R[1] >= epsilon      and R[2] >= epsilon
+                                (rho[...,1] >= 0) * \
+                                (rho[...,2] >= 0),True,False)
+            elif self.system == 'tetragonal':
+                return np.where((rho[...,0] >= rho[...,1]) * \
+                                (rho[...,1] >= 0) * \
+                                (rho[...,2] >= 0),True,False)
+            elif self.system == 'orthorhombic':
+                return np.where((rho[...,0] >= 0) * \
+                                (rho[...,1] >= 0) * \
+                                (rho[...,2] >= 0),True,False)
             else:
-            return True
+                return np.ones_like(rho[...,0],dtype=bool)
 
 
-    def inSST(self,
+    #ToDo: IPF color in separate function
-              vector,
+    def in_SST(self,vector,proper=False,color=False):
-              proper = False,
-              color = False):
         """
         Check whether given vector falls into standard stereographic triangle of own symmetry.
 
@@ -244,7 +240,10 @@ class Symmetry:
         ...         }
 
         """
-        if self.lattice == 'cubic':
+        if(vector.shape[-1] != 3):
+            raise ValueError('Input is not a 3D vector field.')
+
+        if self.system == 'cubic':
             basis = {'improper':np.array([ [-1.            ,  0.            ,  1. ],
                                            [ np.sqrt(2.)   , -np.sqrt(2.)   ,  0. ],
                                            [ 0.            ,  np.sqrt(3.)   ,  0. ] ]),
@@ -252,7 +251,7 @@ class Symmetry:
                                            [-np.sqrt(2.)   , np.sqrt(2.)    ,  0. ],
                                            [ np.sqrt(3.)   ,  0.            ,  0. ] ]),
                     }
-        elif self.lattice == 'hexagonal':
+        elif self.system == 'hexagonal':
             basis = {'improper':np.array([ [ 0.            ,  0.            ,  1. ],
                                            [ 1.            , -np.sqrt(3.)   ,  0. ],
                                            [ 0.            ,  2.            ,  0. ] ]),
@@ -260,7 +259,7 @@ class Symmetry:
                                            [-1.            ,  np.sqrt(3.)   ,  0. ],
                                            [ np.sqrt(3.)   , -1.            ,  0. ] ]),
                     }
-        elif self.lattice == 'tetragonal':
+        elif self.system == 'tetragonal':
             basis = {'improper':np.array([ [ 0.            ,  0.            ,  1. ],
                                            [ 1.            , -1.            ,  0. ],
                                            [ 0.            ,  np.sqrt(2.)   ,  0. ] ]),
@@ -268,7 +267,7 @@ class Symmetry:
                                            [-1.            ,  1.            ,  0. ],
                                            [ np.sqrt(2.)   ,  0.            ,  0. ] ]),
                     }
-        elif self.lattice == 'orthorhombic':
+        elif self.system == 'orthorhombic':
             basis = {'improper':np.array([ [ 0., 0., 1.],
                                            [ 1., 0., 0.],
                                            [ 0., 1., 0.] ]),
@@ -278,43 +277,41 @@ class Symmetry:
                     }
         else:                                                                                       # direct exit for unspecified symmetry
             if color:
-                return (True,np.zeros(3,'d'))
+                return (np.ones_like(vector[...,0],bool),np.zeros_like(vector))
             else:
-                return True
+                return  np.ones_like(vector[...,0],bool)
 
-        v = np.array(vector,dtype=float)
+
-        if proper:                                                                                  # check both improper ...
+        b_i = np.broadcast_to(basis['improper'],vector.shape+(3,))
-            theComponents = np.around(np.dot(basis['improper'],v),12)
+        if proper:
-            inSST = np.all(theComponents >= 0.0)
+            b_p = np.broadcast_to(basis['proper'], vector.shape+(3,))
-            if not inSST:                                                                           # ... and proper SST
+            improper = np.all(np.around(np.einsum('...ji,...i',b_i,vector),12)>=0.0,axis=-1,keepdims=True)
-                theComponents = np.around(np.dot(basis['proper'],v),12)
+            theComponents = np.where(np.broadcast_to(improper,vector.shape),
-                inSST = np.all(theComponents >= 0.0)
+                                     np.around(np.einsum('...ji,...i',b_i,vector),12),
+                                     np.around(np.einsum('...ji,...i',b_p,vector),12))
         else:
-            v[2] = abs(v[2])                                                                        # z component projects identical
+            vector_ = np.block([vector[...,0:2],np.abs(vector[...,2:3])])                           # z component projects identical
-            theComponents = np.around(np.dot(basis['improper'],v),12)                               # for positive and negative values
+            theComponents = np.around(np.einsum('...ji,...i',b_i,vector_),12)
-            inSST = np.all(theComponents >= 0.0)
+
+        in_SST = np.all(theComponents >= 0.0,axis=-1)
 
         if color:                                                                                   # have to return color array
-            if inSST:
+            with np.errstate(invalid='ignore',divide='ignore'):
-                rgb = np.power(theComponents/np.linalg.norm(theComponents),0.5)                     # smoothen color ramps
+                rgb = (theComponents/np.linalg.norm(theComponents,axis=-1,keepdims=True))**0.5      # smoothen color ramps
-                rgb = np.minimum(np.ones(3,dtype=float),rgb)                                        # limit to maximum intensity
+                rgb = np.minimum(1.,rgb)                                                            # limit to maximum intensity
-                rgb /= max(rgb)                                                                     # normalize to (HS)V = 1
+                rgb /= np.max(rgb,axis=-1,keepdims=True)                                            # normalize to (HS)V = 1
+            rgb[np.broadcast_to(~in_SST.reshape(vector[...,0].shape+(1,)),vector.shape)] = 0.0
+            return (in_SST,rgb)
         else:
-                rgb = np.zeros(3,dtype=float)
+            return in_SST
-            return (inSST,rgb)
-        else:
-            return inSST
-
-# code derived from https://github.com/ezag/pyeuclid
-# suggested reading: http://web.mit.edu/2.998/www/QuaternionReport1.pdf
 
 
 # ******************************************************************************************
-class Lattice:
+class Lattice: # ToDo: Make a subclass of Symmetry!
     """
-    Lattice system.
+    Bravais lattice.
 
-    Currently, this contains only a mapping from Bravais lattice to symmetry
+    This contains only a mapping from Bravais lattice to symmetry
     and orientation relationships. It could include twin and slip systems.
 
     References
@@ -324,15 +321,15 @@ class Lattice:
     """
 
     lattices = {
-                'triclinic':{'symmetry':None},
+                'triclinic':{'system':None},
-                'bct':{'symmetry':'tetragonal'},
+                'bct':      {'system':'tetragonal'},
-                'hex':{'symmetry':'hexagonal'},
+                'hex':      {'system':'hexagonal'},
-                'fcc':{'symmetry':'cubic','c/a':1.0},
+                'fcc':      {'system':'cubic','c/a':1.0},
-                'bcc':{'symmetry':'cubic','c/a':1.0},
+                'bcc':      {'system':'cubic','c/a':1.0},
                }
 
 
-    def __init__(self, lattice):
+    def __init__(self,lattice,c_over_a=None):
         """
         New lattice of given type.
 
@@ -343,18 +340,23 @@ class Lattice:
 
         """
         self.lattice  = lattice
-        self.symmetry = Symmetry(self.lattices[lattice]['symmetry'])
+        self.symmetry = Symmetry(self.lattices[lattice]['system'])
 
+        # transition to subclass
+        self.system                 = self.symmetry.system
+        self.in_SST                 = self.symmetry.in_SST
+        self.in_FZ                  = self.symmetry.in_FZ
+        self.in_disorientation_SST  = self.symmetry.in_disorientation_SST
 
     def __repr__(self):
         """Report basic lattice information."""
-        return f'Bravais lattice {self.lattice} ({self.symmetry} symmetry)'
+        return f'Bravais lattice {self.lattice} ({self.symmetry} crystal system)'
 
 
     # Kurdjomov--Sachs orientation relationship for fcc <-> bcc transformation
     # from S. Morito et al., Journal of Alloys and Compounds 577:s587-s592, 2013
     # also see K. Kitahara et al., Acta Materialia 54:1279-1288, 2006
-    KS = {'mapping':{'fcc':0,'bcc':1},
+    _KS = {'mapping':{'fcc':0,'bcc':1},
         'planes': np.array([
         [[  1,  1,  1],[  0,  1,  1]],
         [[  1,  1,  1],[  0,  1,  1]],
@@ -408,7 +410,7 @@ class Lattice:
 
     # Greninger--Troiano orientation relationship for fcc <-> bcc transformation
     # from Y. He et al., Journal of Applied Crystallography 39:72-81, 2006
-    GT = {'mapping':{'fcc':0,'bcc':1},
+    _GT = {'mapping':{'fcc':0,'bcc':1},
         'planes': np.array([
         [[  1,  1,  1],[  1,  0,  1]],
         [[  1,  1,  1],[  1,  1,  0]],
@@ -462,7 +464,7 @@ class Lattice:
 
     # Greninger--Troiano' orientation relationship for fcc <-> bcc transformation
     # from Y. He et al., Journal of Applied Crystallography 39:72-81, 2006
-    GTprime = {'mapping':{'fcc':0,'bcc':1},
+    _GTprime = {'mapping':{'fcc':0,'bcc':1},
         'planes': np.array([
         [[  7, 17, 17],[ 12,  5, 17]],
         [[ 17,  7, 17],[ 17, 12,  5]],
@@ -516,7 +518,7 @@ class Lattice:
 
     # Nishiyama--Wassermann orientation relationship for fcc <-> bcc transformation
     # from H. Kitahara et al., Materials Characterization 54:378-386, 2005
-    NW = {'mapping':{'fcc':0,'bcc':1},
+    _NW = {'mapping':{'fcc':0,'bcc':1},
         'planes': np.array([
         [[  1,  1,  1],[  0,  1,  1]],
         [[  1,  1,  1],[  0,  1,  1]],
@@ -546,7 +548,7 @@ class Lattice:
 
     # Pitsch orientation relationship for fcc <-> bcc transformation
     # from Y. He et al., Acta Materialia 53:1179-1190, 2005
-    Pitsch = {'mapping':{'fcc':0,'bcc':1},
+    _Pitsch = {'mapping':{'fcc':0,'bcc':1},
         'planes': np.array([
         [[  0,  1,  0],[ -1,  0,  1]],
         [[  0,  0,  1],[  1, -1,  0]],
@@ -576,7 +578,7 @@ class Lattice:
 
     # Bain orientation relationship for fcc <-> bcc transformation
     # from Y. He et al., Journal of Applied Crystallography 39:72-81, 2006
-    Bain = {'mapping':{'fcc':0,'bcc':1},
+    _Bain = {'mapping':{'fcc':0,'bcc':1},
         'planes': np.array([
         [[  1,  0,  0],[  1,  0,  0]],
         [[  0,  1,  0],[  0,  1,  0]],
@@ -586,7 +588,8 @@ class Lattice:
         [[  0,  0,  1],[  1,  0,  1]],
         [[  1,  0,  0],[  1,  1,  0]]],dtype='float')}
 
-    def relationOperations(self,model):
+
+    def relation_operations(self,model):
         """
         Crystallographic orientation relationships for phase transformations.
 
@@ -608,8 +611,8 @@ class Lattice:
         https://doi.org/10.1016/j.actamat.2004.11.021
 
         """
-        models={'KS':self.KS, 'GT':self.GT, 'GT_prime':self.GTprime,
+        models={'KS':self._KS, 'GT':self._GT,          'GT_prime':self._GTprime,
-                'NW':self.NW, 'Pitsch': self.Pitsch, 'Bain':self.Bain}
+                'NW':self._NW, 'Pitsch': self._Pitsch, 'Bain':self._Bain}
         try:
             relationship = models[model]
         except KeyError :
@@ -635,6 +638,8 @@ class Lattice:
             otherDir    = miller[otherDir_id]/   np.linalg.norm(miller[otherDir_id])
             otherMatrix = np.array([otherDir,np.cross(otherPlane,otherDir),otherPlane])
 
-            r['rotations'].append(Rotation.from_matrix(np.dot(otherMatrix.T,myMatrix)))
+            r['rotations'].append(np.dot(otherMatrix.T,myMatrix))
+
+        r['rotations'] = np.array(r['rotations'])
 
         return r

python/damask/_orientation.py

@@ -3,7 +3,7 @@ import numpy as np
 from . import Lattice
 from . import Rotation
 
-class Orientation:
+class Orientation: # ToDo: make subclass of lattice and Rotation?
     """
     Crystallographic orientation.
 
@@ -39,9 +39,12 @@ class Orientation:
         else:
             self.rotation = Rotation.from_quaternion(rotation)                                      # assume quaternion
 
-        if self.rotation.quaternion.shape != (4,):
+    def __getitem__(self,item):
-            raise NotImplementedError('Support for multiple rotations missing')
+        """Iterate over leading/leftmost dimension of Orientation array."""
+        return self.__class__(self.rotation[item],self.lattice)
 
+
+    # ToDo: Discuss vectorization/calling signature
     def disorientation(self,
                        other,
                        SST = True,
@@ -58,8 +61,8 @@ class Orientation:
         if self.lattice.symmetry != other.lattice.symmetry:
             raise NotImplementedError('disorientation between different symmetry classes not supported yet.')
 
-        mySymEqs    =  self.equivalentOrientations() if SST else self.equivalentOrientations([0])   # take all or only first sym operation
+        mySymEqs    =  self.equivalent if SST else self.equivalent[0] #ToDo: This is just me!       # take all or only first sym operation
-        otherSymEqs = other.equivalentOrientations()
+        otherSymEqs = other.equivalent
 
         for i,sA in enumerate(mySymEqs):
             aInv = sA.rotation.inversed()
@@ -68,8 +71,8 @@ class Orientation:
                 r = b*aInv
                 for k in range(2):
                     r.inverse()
-                    breaker = self.lattice.symmetry.inFZ(r.as_Rodrigues(vector=True)) \
+                    breaker = self.lattice.in_FZ(r.as_Rodrigues(vector=True)) \
-                              and (not SST or other.lattice.symmetry.inDisorientationSST(r.as_Rodrigues(vector=True)))
+                              and (not SST or other.lattice.in_disorientation_SST(r.as_Rodrigues(vector=True)))
                     if breaker: break
                 if breaker: break
             if breaker: break
@@ -77,79 +80,123 @@ class Orientation:
         return (Orientation(r,self.lattice), i,j, k == 1) if symmetries else r                      # disorientation ...
                                                                                                     # ... own sym, other sym,
                                                                                                     # self-->other: True, self<--other: False
-    def inFZ(self):
+
-        return self.lattice.symmetry.inFZ(self.rotation.as_Rodrigues(vector=True))
+    @property
+    def in_FZ(self):
+        """Check if orientations fall into Fundamental Zone."""
+        return self.lattice.in_FZ(self.rotation.as_Rodrigues(vector=True))
 
 
-    def equivalentOrientations(self,members=[]):
+    @property
-        """List of orientations which are symmetrically equivalent."""
+    def equivalent(self):
-        try:
+        """
-            iter(members)                                                                           # asking for (even empty) list of members?
+        Orientations which are symmetrically equivalent.
-        except TypeError:
-            return self.__class__(self.lattice.symmetry.symmetryOperations(members)*self.rotation,self.lattice) # no, return rotation object
-        else:
-            return [self.__class__(q*self.rotation,self.lattice) \
-                                      for q in self.lattice.symmetry.symmetryOperations(members)]   # yes, return list of rotations
 
-    def relatedOrientations(self,model):
+        One dimension (length according to number of symmetrically equivalent orientations)
-        """List of orientations related by the given orientation relationship."""
+        is added to the left of the Rotation array.
-        r = self.lattice.relationOperations(model)
+
-        return [self.__class__(o*self.rotation,r['lattice']) for o in r['rotations']]
+        """
+        o = self.lattice.symmetry.symmetry_operations
+        o = o.reshape(o.shape[:1]+(1,)*len(self.rotation.shape)+(4,))
+        o = Rotation(np.broadcast_to(o,o.shape[:1]+self.rotation.quaternion.shape))
+
+        s = np.broadcast_to(self.rotation.quaternion,o.shape[:1]+self.rotation.quaternion.shape)
+
+        return self.__class__(o@Rotation(s),self.lattice)
 
 
+    def related(self,model):
+        """
+        Orientations related by the given orientation relationship.
+
+        One dimension (length according to number of related orientations)
+        is added to the left of the Rotation array.
+
+        """
+        o = Rotation.from_matrix(self.lattice.relation_operations(model)['rotations']).as_quaternion()
+        o = o.reshape(o.shape[:1]+(1,)*len(self.rotation.shape)+(4,))
+        o = Rotation(np.broadcast_to(o,o.shape[:1]+self.rotation.quaternion.shape))
+
+        s = np.broadcast_to(self.rotation.quaternion,o.shape[:1]+self.rotation.quaternion.shape)
+
+        return self.__class__(o@Rotation(s),self.lattice.relation_operations(model)['lattice'])
+
+
+    @property
     def reduced(self):
         """Transform orientation to fall into fundamental zone according to symmetry."""
-        for me in self.equivalentOrientations():
+        eq = self.equivalent
-            if self.lattice.symmetry.inFZ(me.rotation.as_Rodrigues(vector=True)): break
+        in_FZ = eq.in_FZ
 
-        return self.__class__(me.rotation,self.lattice)
+        # remove duplicates (occur for highly symmetric orientations)
+        found = np.zeros_like(in_FZ[0],dtype=bool)
+        q     = self.rotation.quaternion[0]
+        for s in range(in_FZ.shape[0]):
+            #something fishy... why does q needs to be initialized?
+            q = np.where(np.expand_dims(np.logical_and(in_FZ[s],~found),-1),eq.rotation.quaternion[s],q)
+            found = np.logical_or(in_FZ[s],found)
+
+        return self.__class__(q,self.lattice)
 
 
-    def inversePole(self,
+    def inverse_pole(self,axis,proper=False,SST=True):
-                    axis,
-                    proper = False,
-                    SST = True):
         """Axis rotated according to orientation (using crystal symmetry to ensure location falls into SST)."""
-        if SST:                                                                                     # pole requested to be within SST
+        if SST:
-            for i,o in enumerate(self.equivalentOrientations()):                                    # test all symmetric equivalent quaternions
+            eq = self.equivalent
-                pole = o.rotation*axis                                                              # align crystal direction to axis
+            pole = eq.rotation @ np.broadcast_to(axis/np.linalg.norm(axis),eq.rotation.shape+(3,))
-                if self.lattice.symmetry.inSST(pole,proper): break                                  # found SST version
+            in_SST = self.lattice.in_SST(pole,proper=proper)
+
+            # remove duplicates (occur for highly symmetric orientations)
+            found = np.zeros_like(in_SST[0],dtype=bool)
+            p     = pole[0]
+            for s in range(in_SST.shape[0]):
+                p = np.where(np.expand_dims(np.logical_and(in_SST[s],~found),-1),pole[s],p)
+                found = np.logical_or(in_SST[s],found)
+
+            return p
         else:
-            pole = self.rotation*axis                                                               # align crystal direction to axis
+            return self.rotation @ np.broadcast_to(axis/np.linalg.norm(axis),self.rotation.shape+(3,))
-
-        return (pole,i if SST else 0)
 
 
-    def IPFcolor(self,axis):
+
+    def IPF_color(self,axis): #ToDo axis or direction?
         """TSL color of inverse pole figure for given axis."""
-        color = np.zeros(3,'d')
+        eq = self.equivalent
+        pole = eq.rotation @ np.broadcast_to(axis/np.linalg.norm(axis),eq.rotation.shape+(3,))
+        in_SST, color = self.lattice.in_SST(pole,color=True)
 
-        for o in self.equivalentOrientations():
+        # remove duplicates (occur for highly symmetric orientations)
-            pole = o.rotation*axis                                                                  # align crystal direction to axis
+        found = np.zeros_like(in_SST[0],dtype=bool)
-            inSST,color = self.lattice.symmetry.inSST(pole,color=True)
+        c     = color[0]
-            if inSST: break
+        for s in range(in_SST.shape[0]):
+            c = np.where(np.expand_dims(np.logical_and(in_SST[s],~found),-1),color[s],c)
+            found = np.logical_or(in_SST[s],found)
 
-        return color
+        return c
 
 
+    # ToDo: Discuss vectorization/calling signature
     @staticmethod
-    def fromAverage(orientations,
+    def from_average(orientations,
                     weights = []):
         """Create orientation from average of list of orientations."""
+        # further read: Orientation distribution analysis in deformed grains
+        # https://doi.org/10.1107/S0021889801003077
         if not all(isinstance(item, Orientation) for item in orientations):
             raise TypeError("Only instances of Orientation can be averaged.")
 
         closest = []
         ref = orientations[0]
         for o in orientations:
-            closest.append(o.equivalentOrientations(
+            closest.append(o.equivalent[
                            ref.disorientation(o,
                                               SST = False,                                          # select (o[ther]'s) sym orientation
-                                              symmetries = True)[2]).rotation)                      # with lowest misorientation
+                                              symmetries = True)[2]].rotation)                      # with lowest misorientation
 
-        return Orientation(Rotation.fromAverage(closest,weights),ref.lattice)
+        return Orientation(Rotation.from_average(closest,weights),ref.lattice)
 
 
+    # ToDo: Discuss vectorization/calling signature
     def average(self,other):
         """Calculate the average rotation."""
-        return Orientation.fromAverage([self,other])
+        return Orientation.from_average([self,other])

python/damask/_result.py

@@ -11,13 +11,13 @@ from functools import partial
 
 import h5py
 import numpy as np
+from numpy.lib import recfunctions as rfn
 
 import damask
 from . import VTK
 from . import Table
 from . import Rotation
 from . import Orientation
-from . import Environment
 from . import grid_filters
 from . import mechanics
 from . import util
@@ -736,29 +736,23 @@ class Result:
 
 
     @staticmethod
-    def _add_IPFcolor(q,l):
+    def _add_IPF_color(q,l):
-        d      = np.array(l)
+        m = util.scale_to_coprime(np.array(l))
-        d_unit = d/np.linalg.norm(d)
-        m      = util.scale_to_coprime(d)
-        colors = np.empty((len(q['data']),3),np.uint8)
 
-        lattice   = q['meta']['Lattice']
+        o = Orientation(Rotation(rfn.structured_to_unstructured(q['data'])),
-
+                        lattice = q['meta']['Lattice'])
-        for i,qu in enumerate(q['data']):
-            o = Orientation(np.array([qu['w'],qu['x'],qu['y'],qu['z']]),lattice).reduced()
-            colors[i] = np.uint8(o.IPFcolor(d_unit)*255)
 
         return {
-                'data': colors,
+                'data': np.uint8(o.IPF_color(l)*255),
                 'label': 'IPFcolor_[{} {} {}]'.format(*m),
                 'meta' : {
-                          'Unit':        'RGB (8bit)',
+                          'Unit':        '8-bit RGB',
-                          'Lattice':     lattice,
+                          'Lattice':     q['meta']['Lattice'],
                           'Description': 'Inverse Pole Figure (IPF) colors along sample direction [{} {} {}]'.format(*m),
                           'Creator':     inspect.stack()[0][3][1:]
                          }
                }
-    def add_IPFcolor(self,q,l):
+    def add_IPF_color(self,q,l):
         """
         Add RGB color tuple of inverse pole figure (IPF) color.
 
@@ -770,7 +764,7 @@ class Result:
             Lab frame direction for inverse pole figure.
 
         """
-        self._add_generic_pointwise(self._add_IPFcolor,{'q':q},{'l':l})
+        self._add_generic_pointwise(self._add_IPF_color,{'q':q},{'l':l})
 
 
     @staticmethod
@@ -1070,7 +1064,7 @@ class Result:
             Arguments parsed to func.
 
         """
-        num_threads = Environment().options['DAMASK_NUM_THREADS']
+        num_threads = damask.environment.options['DAMASK_NUM_THREADS']
         pool = mp.Pool(int(num_threads) if num_threads is not None else None)
         lock = mp.Manager().Lock()
 

python/damask/_rotation.py

@@ -53,6 +53,8 @@ class Rotation:
             Use .from_quaternion to perform a sanity check.
 
         """
+        if quaternion.shape[-1] != 4:
+            raise ValueError('Not a quaternion')
         self.quaternion = quaternion.copy()
 
 
@@ -61,6 +63,7 @@ class Rotation:
         return self.quaternion.shape[:-1]
 
 
+    # ToDo: Check difference __copy__ vs __deepcopy__
     def __copy__(self):
         """Copy."""
         return self.__class__(self.quaternion)
@@ -71,7 +74,7 @@ class Rotation:
     def __repr__(self):
         """Orientation displayed as unit quaternion, rotation matrix, and Bunge-Euler angles."""
         if self.quaternion.shape != (4,):
-            raise NotImplementedError('Support for multiple rotations missing')
+            return 'Quaternions:\n'+str(self.quaternion) # ToDo: could be nicer ...
         return '\n'.join([
                'Quaternion: (real={:.3f}, imag=<{:+.3f}, {:+.3f}, {:+.3f}>)'.format(*(self.quaternion)),
                'Matrix:\n{}'.format(np.round(self.as_matrix(),8)),
@@ -79,6 +82,19 @@ class Rotation:
                 ])
 
 
+    def __getitem__(self,item):
+        """Iterate over leading/leftmost dimension of Rotation array."""
+        if self.shape == (): return self.copy()
+        if isinstance(item,tuple) and len(item) >= len(self):
+            raise IndexError('Too many indices')
+        return self.__class__(self.quaternion[item])
+
+
+    def __len__(self):
+        """Length of leading/leftmost dimension of Rotation array."""
+        return 0 if self.shape == () else self.shape[0]
+
+
     def __matmul__(self, other):
         """
         Rotation of vector, second or fourth order tensor, or rotation object.
@@ -88,6 +104,11 @@ class Rotation:
         other : numpy.ndarray or Rotation
             Vector, second or fourth order tensor, or rotation object that is rotated.
 
+        Returns
+        -------
+        other_rot : numpy.ndarray or Rotation
+            Rotated vector, second or fourth order tensor, or rotation object.
+
         """
         if isinstance(other, Rotation):
             q_m = self.quaternion[...,0:1]
@@ -178,7 +199,7 @@ class Rotation:
         """
         if self.quaternion.shape != (4,) or other.quaternion.shape != (4,):
             raise NotImplementedError('Support for multiple rotations missing')
-        return Rotation.fromAverage([self,other])
+        return Rotation.from_average([self,other])
 
 
     ################################################################################################
@@ -273,7 +294,11 @@ class Rotation:
 
         """
         ro = Rotation._qu2ro(self.quaternion)
-        return ro[...,:3]*ro[...,3] if vector else ro
+        if vector:
+            with np.errstate(invalid='ignore'):
+                return ro[...,:3]*ro[...,3:4]
+        else:
+            return ro
 
     def as_homochoric(self):
         """
@@ -299,6 +324,7 @@ class Rotation:
         """
         return Rotation._qu2cu(self.quaternion)
 
+    @property
     def M(self): # ToDo not sure about the name: as_M or M? we do not have a from_M
         """
         Intermediate representation supporting quaternion averaging.
@@ -555,7 +581,7 @@ class Rotation:
 
 
     @staticmethod
-    def fromAverage(rotations,weights = None):
+    def from_average(rotations,weights = None):
         """
         Average rotation.
 
@@ -580,8 +606,8 @@ class Rotation:
             weights = np.ones(N,dtype='i')
 
         for i,(r,n) in enumerate(zip(rotations,weights)):
-            M =          r.M() * n if i == 0 \
+            M =          r.M * n if i == 0 \
-                else M + r.M() * n                                                                  # noqa add (multiples) of this rotation to average noqa
+                else M + r.M * n                                                                    # noqa add (multiples) of this rotation to average noqa
         eig, vec = np.linalg.eig(M/N)
 
         return Rotation.from_quaternion(np.real(vec.T[eig.argmax()]),accept_homomorph = True)
@@ -593,7 +619,7 @@ class Rotation:
         elif hasattr(shape, '__iter__'):
             r = np.random.random(tuple(shape)+(3,))
         else:
-            r = np.random.random((shape,3))
+            r = np.random.rand(shape,3)
 
         A = np.sqrt(r[...,2])
         B = np.sqrt(1.0-r[...,2])
@@ -604,11 +630,9 @@ class Rotation:
 
         return Rotation(q.reshape(r.shape[:-1]+(4,)) if shape is not None else q)._standardize()
 
-
     # for compatibility (old names do not follow convention)
-    asM            = M
-    fromQuaternion = from_quaternion
     fromEulers     = from_Eulers
+    fromQuaternion = from_quaternion
     asAxisAngle    = as_axis_angle
     __mul__        = __matmul__
 
@@ -781,7 +805,7 @@ class Rotation:
         """Rotation matrix to Bunge-Euler angles."""
         with np.errstate(invalid='ignore',divide='ignore'):
             zeta = 1.0/np.sqrt(1.0-om[...,2,2:3]**2)
-            eu = np.where(np.isclose(np.abs(om[...,2,2:3]),1.0,1e-9),
+            eu = np.where(np.isclose(np.abs(om[...,2,2:3]),1.0,0.0),
                           np.block([np.arctan2(om[...,0,1:2],om[...,0,0:1]),
                                     np.pi*0.5*(1-om[...,2,2:3]),
                                     np.zeros(om.shape[:-2]+(1,)),

python/damask/_test.py

@@ -180,7 +180,7 @@ class Test:
 
   def fileInRoot(self,dir,file):
     """Path to a file in the root directory of DAMASK."""
-    return os.path.join(damask.Environment().rootDir(),dir,file)
+    return str(damask.environment.root_dir/dir/file)
 
 
   def fileInReference(self,file):

python/damask/_vtk.py

@@ -9,7 +9,6 @@ from vtk.util.numpy_support import numpy_to_vtkIdTypeArray as np_to_vtkIdTypeArr
 
 import damask
 from . import Table
-from . import Environment
 
 
 class VTK:
@@ -258,7 +257,7 @@ 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(damask.environment.screen_size[0],damask.environment.screen_size[1])
 
         iren = vtk.vtkRenderWindowInteractor()
         iren.SetRenderWindow(window)

python/damask/solver/_marc.py

@@ -3,12 +3,12 @@ import shlex
 import string
 from pathlib import Path
 
-from .._environment import Environment
+import damask
 
 class Marc:
     """Wrapper to run DAMASK with MSCMarc."""
 
-    def __init__(self,version=Environment().options['MARC_VERSION']):
+    def __init__(self,version=damask.environment.options['MARC_VERSION']):
         """
         Create a Marc solver object.
 
@@ -24,7 +24,7 @@ class Marc:
     @property
     def library_path(self):
 
-        path_MSC = Environment().options['MSC_ROOT']
+        path_MSC = damask.environment.options['MSC_ROOT']
         path_lib = Path(f'{path_MSC}/mentat{self.version}/shlib/linux64')
 
         return path_lib if path_lib.is_dir() else None
@@ -33,7 +33,7 @@ class Marc:
     @property
     def tools_path(self):
 
-        path_MSC   = Environment().options['MSC_ROOT']
+        path_MSC   = damask.environment.options['MSC_ROOT']
         path_tools = Path(f'{path_MSC}/marc{self.version}/tools')
 
         return path_tools if path_tools.is_dir() else None
@@ -49,9 +49,8 @@ class Marc:
                   ):
 
 
-        env = Environment()
+        usersub = damask.environment.root_dir/'src/DAMASK_marc'
-
+        usersub = usersub.parent/(usersub.name + ('.f90' if compile else '.marc'))
-        usersub = env.root_dir/Path(f'src/DAMASK_marc{self.version}').with_suffix('.f90' if compile else '.marc')
         if not usersub.is_file():
             raise FileNotFoundError("DAMASK4Marc ({}) '{}' not found".format(('source' if compile else 'binary'),usersub))
 

python/setup.py

@@ -1,8 +1,8 @@
 import setuptools
-import os
+from pathlib import Path
 import re
 
-with open(os.path.join(os.path.dirname(__file__),'damask/VERSION')) as f:
+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(

python/tests/conftest.py

@@ -1,4 +1,5 @@
 from pathlib import Path
+import numpy as np
 
 import pytest
 
@@ -21,3 +22,92 @@ def update(request):
 def reference_dir_base():
     """Directory containing reference results."""
     return Path(__file__).parent/'reference'
+
+@pytest.fixture
+def set_of_quaternions():
+    """A set of n random rotations."""
+    def random_quaternions(N):
+        r = np.random.rand(N,3)
+
+        A = np.sqrt(r[:,2])
+        B = np.sqrt(1.0-r[:,2])
+        qu = np.column_stack([np.cos(2.0*np.pi*r[:,0])*A,
+                              np.sin(2.0*np.pi*r[:,1])*B,
+                              np.cos(2.0*np.pi*r[:,1])*B,
+                              np.sin(2.0*np.pi*r[:,0])*A])
+        qu[:,0]*=np.sign(qu[:,0])
+
+        return qu
+
+    n = 1100
+    scatter=1.e-2
+    specials = np.array([
+                         [1.0, 0.0, 0.0, 0.0],
+                        #----------------------
+                         [0.0, 1.0, 0.0, 0.0],
+                         [0.0, 0.0, 1.0, 0.0],
+                         [0.0, 0.0, 0.0, 1.0],
+                         [0.0,-1.0, 0.0, 0.0],
+                         [0.0, 0.0,-1.0, 0.0],
+                         [0.0, 0.0, 0.0,-1.0],
+                        #----------------------
+                         [1.0, 1.0, 0.0, 0.0],
+                         [1.0, 0.0, 1.0, 0.0],
+                         [1.0, 0.0, 0.0, 1.0],
+                         [0.0, 1.0, 1.0, 0.0],
+                         [0.0, 1.0, 0.0, 1.0],
+                         [0.0, 0.0, 1.0, 1.0],
+                        #----------------------
+                         [1.0,-1.0, 0.0, 0.0],
+                         [1.0, 0.0,-1.0, 0.0],
+                         [1.0, 0.0, 0.0,-1.0],
+                         [0.0, 1.0,-1.0, 0.0],
+                         [0.0, 1.0, 0.0,-1.0],
+                         [0.0, 0.0, 1.0,-1.0],
+                        #----------------------
+                         [0.0, 1.0,-1.0, 0.0],
+                         [0.0, 1.0, 0.0,-1.0],
+                         [0.0, 0.0, 1.0,-1.0],
+                        #----------------------
+                         [0.0,-1.0,-1.0, 0.0],
+                         [0.0,-1.0, 0.0,-1.0],
+                         [0.0, 0.0,-1.0,-1.0],
+                        #----------------------
+                         [1.0, 1.0, 1.0, 0.0],
+                         [1.0, 1.0, 0.0, 1.0],
+                         [1.0, 0.0, 1.0, 1.0],
+                         [1.0,-1.0, 1.0, 0.0],
+                         [1.0,-1.0, 0.0, 1.0],
+                         [1.0, 0.0,-1.0, 1.0],
+                         [1.0, 1.0,-1.0, 0.0],
+                         [1.0, 1.0, 0.0,-1.0],
+                         [1.0, 0.0, 1.0,-1.0],
+                         [1.0,-1.0,-1.0, 0.0],
+                         [1.0,-1.0, 0.0,-1.0],
+                         [1.0, 0.0,-1.0,-1.0],
+                        #----------------------
+                         [0.0, 1.0, 1.0, 1.0],
+                         [0.0, 1.0,-1.0, 1.0],
+                         [0.0, 1.0, 1.0,-1.0],
+                         [0.0,-1.0, 1.0, 1.0],
+                         [0.0,-1.0,-1.0, 1.0],
+                         [0.0,-1.0, 1.0,-1.0],
+                         [0.0,-1.0,-1.0,-1.0],
+                        #----------------------
+                         [1.0, 1.0, 1.0, 1.0],
+                         [1.0,-1.0, 1.0, 1.0],
+                         [1.0, 1.0,-1.0, 1.0],
+                         [1.0, 1.0, 1.0,-1.0],
+                         [1.0,-1.0,-1.0, 1.0],
+                         [1.0,-1.0, 1.0,-1.0],
+                         [1.0, 1.0,-1.0,-1.0],
+                         [1.0,-1.0,-1.0,-1.0],
+                        ])
+    specials /= np.linalg.norm(specials,axis=1).reshape(-1,1)
+    specials_scatter = specials + np.broadcast_to((np.random.rand(4)*2.-1.)*scatter,specials.shape)
+    specials_scatter /= np.linalg.norm(specials_scatter,axis=1).reshape(-1,1)
+    specials_scatter[specials_scatter[:,0]<0]*=-1
+
+    return np.array([s for s in specials] + \
+                    [s for s in specials_scatter] + \
+                    [s for s in random_quaternions(n-2*len(specials))])

python/tests/test_Lattice.py

@@ -3,38 +3,154 @@ import random
 import pytest
 import numpy as np
 
+from damask import Rotation
 from damask import Symmetry
 
+def in_FZ(system,rho):
+    """Non-vectorized version of 'in_FZ'."""
+    rho_abs = abs(rho)
+
+    if system == 'cubic':
+        return     np.sqrt(2.0)-1.0 >= rho_abs[0] \
+               and np.sqrt(2.0)-1.0 >= rho_abs[1] \
+               and np.sqrt(2.0)-1.0 >= rho_abs[2] \
+               and 1.0 >= rho_abs[0] + rho_abs[1] + rho_abs[2]
+    elif system == 'hexagonal':
+        return     1.0 >= rho_abs[0] and 1.0 >= rho_abs[1] and 1.0 >= rho_abs[2] \
+               and 2.0 >= np.sqrt(3)*rho_abs[0] + rho_abs[1] \
+               and 2.0 >= np.sqrt(3)*rho_abs[1] + rho_abs[0] \
+               and 2.0 >= np.sqrt(3) + rho_abs[2]
+    elif system == 'tetragonal':
+        return     1.0 >= rho_abs[0] and 1.0 >= rho_abs[1] \
+               and np.sqrt(2.0) >= rho_abs[0] + rho_abs[1] \
+               and np.sqrt(2.0) >= rho_abs[2] + 1.0
+    elif system == 'orthorhombic':
+        return     1.0 >= rho_abs[0] and 1.0 >= rho_abs[1] and 1.0 >= rho_abs[2]
+    else:
+        return np.all(np.isfinite(rho_abs))
+
+
+def in_disorientation_SST(system,rho):
+    """Non-vectorized version of 'in_Disorientation_SST'."""
+    epsilon = 0.0
+    if system == 'cubic':
+        return rho[0] >= rho[1]+epsilon              and rho[1] >= rho[2]+epsilon and rho[2] >= epsilon
+    elif system == 'hexagonal':
+        return rho[0] >= np.sqrt(3)*(rho[1]-epsilon) and rho[1] >= epsilon        and rho[2] >= epsilon
+    elif system == 'tetragonal':
+        return rho[0] >= rho[1]-epsilon              and rho[1] >= epsilon        and rho[2] >= epsilon
+    elif system == 'orthorhombic':
+        return rho[0] >= epsilon                     and rho[1] >= epsilon        and rho[2] >= epsilon
+    else:
+        return True
+
+
+def in_SST(system,vector,proper = False):
+    """Non-vectorized version of 'in_SST'."""
+    if system == 'cubic':
+        basis = {'improper':np.array([ [-1.            ,  0.            ,  1. ],
+                                       [ np.sqrt(2.)   , -np.sqrt(2.)   ,  0. ],
+                                       [ 0.            ,  np.sqrt(3.)   ,  0. ] ]),
+                   'proper':np.array([ [ 0.            , -1.            ,  1. ],
+                                       [-np.sqrt(2.)   , np.sqrt(2.)    ,  0. ],
+                                       [ np.sqrt(3.)   ,  0.            ,  0. ] ]),
+                }
+    elif system == 'hexagonal':
+        basis = {'improper':np.array([ [ 0.            ,  0.            ,  1. ],
+                                       [ 1.            , -np.sqrt(3.)   ,  0. ],
+                                       [ 0.            ,  2.            ,  0. ] ]),
+                 'proper':np.array([   [ 0.            ,  0.            ,  1. ],
+                                       [-1.            ,  np.sqrt(3.)   ,  0. ],
+                                       [ np.sqrt(3.)   , -1.            ,  0. ] ]),
+                }
+    elif system == 'tetragonal':
+        basis = {'improper':np.array([ [ 0.            ,  0.            ,  1. ],
+                                       [ 1.            , -1.            ,  0. ],
+                                       [ 0.            ,  np.sqrt(2.)   ,  0. ] ]),
+                 'proper':np.array([   [ 0.            ,  0.            ,  1. ],
+                                       [-1.            ,  1.            ,  0. ],
+                                       [ np.sqrt(2.)   ,  0.            ,  0. ] ]),
+                }
+    elif system == 'orthorhombic':
+        basis = {'improper':np.array([ [ 0., 0., 1.],
+                                       [ 1., 0., 0.],
+                                       [ 0., 1., 0.] ]),
+                   'proper':np.array([ [ 0., 0., 1.],
+                                       [-1., 0., 0.],
+                                       [ 0., 1., 0.] ]),
+                }
+    else:
+        return True
+
+    v = np.array(vector,dtype=float)
+    if proper:
+        theComponents = np.around(np.dot(basis['improper'],v),12)
+        inSST = np.all(theComponents >= 0.0)
+        if not inSST:
+            theComponents = np.around(np.dot(basis['proper'],v),12)
+            inSST = np.all(theComponents >= 0.0)
+    else:
+        v[2] = abs(v[2])
+        theComponents = np.around(np.dot(basis['improper'],v),12)
+        inSST = np.all(theComponents >= 0.0)
+
+    return inSST
+
+
+@pytest.fixture
+def set_of_rodrigues(set_of_quaternions):
+    return Rotation(set_of_quaternions).as_Rodrigues(vector=True)[:200]
+
 class TestSymmetry:
 
+    @pytest.mark.parametrize('system',Symmetry.crystal_systems)
+    def test_in_FZ_vectorize(self,set_of_rodrigues,system):
+        result = Symmetry(system).in_FZ(set_of_rodrigues.reshape(50,4,3)).reshape(200)
+        for i,r in enumerate(result):
+            assert r == in_FZ(system,set_of_rodrigues[i])
+
+    @pytest.mark.parametrize('system',Symmetry.crystal_systems)
+    def test_in_disorientation_SST_vectorize(self,set_of_rodrigues,system):
+        result = Symmetry(system).in_disorientation_SST(set_of_rodrigues.reshape(50,4,3)).reshape(200)
+        for i,r in enumerate(result):
+            assert r == in_disorientation_SST(system,set_of_rodrigues[i])
+
+    @pytest.mark.parametrize('proper',[True,False])
+    @pytest.mark.parametrize('system',Symmetry.crystal_systems)
+    def test_in_SST_vectorize(self,system,proper):
+        vecs = np.random.rand(20,4,3)
+        result = Symmetry(system).in_SST(vecs,proper).reshape(20*4)
+        for i,r in enumerate(result):
+            assert r == in_SST(system,vecs.reshape(20*4,3)[i],proper)
+
     @pytest.mark.parametrize('invalid_symmetry',['fcc','bcc','hello'])
     def test_invalid_symmetry(self,invalid_symmetry):
         with pytest.raises(KeyError):
             s = Symmetry(invalid_symmetry)                                                          # noqa
 
     def test_equal(self):
-        symmetry = random.choice(Symmetry.lattices)
+        symmetry = random.choice(Symmetry.crystal_systems)
         print(symmetry)
         assert Symmetry(symmetry) == Symmetry(symmetry)
 
     def test_not_equal(self):
-        symmetries = random.sample(Symmetry.lattices,k=2)
+        symmetries = random.sample(Symmetry.crystal_systems,k=2)
         assert Symmetry(symmetries[0]) != Symmetry(symmetries[1])
 
-    @pytest.mark.parametrize('lattice',Symmetry.lattices)
+    @pytest.mark.parametrize('system',Symmetry.crystal_systems)
-    def test_inFZ(self,lattice):
+    def test_in_FZ(self,system):
-          assert Symmetry(lattice).inFZ(np.zeros(3))
+          assert Symmetry(system).in_FZ(np.zeros(3))
 
-    @pytest.mark.parametrize('lattice',Symmetry.lattices)
+    @pytest.mark.parametrize('system',Symmetry.crystal_systems)
-    def test_inDisorientationSST(self,lattice):
+    def test_in_disorientation_SST(self,system):
-          assert Symmetry(lattice).inDisorientationSST(np.zeros(3))
+          assert Symmetry(system).in_disorientation_SST(np.zeros(3))
 
-    @pytest.mark.parametrize('lattice',Symmetry.lattices)
+    @pytest.mark.parametrize('system',Symmetry.crystal_systems)
     @pytest.mark.parametrize('proper',[True,False])
-    def test_inSST(self,lattice,proper):
+    def test_in_SST(self,system,proper):
-          assert Symmetry(lattice).inSST(np.zeros(3),proper)
+          assert Symmetry(system).in_SST(np.zeros(3),proper)
 
-    @pytest.mark.parametrize('function',['inFZ','inDisorientationSST'])
+    @pytest.mark.parametrize('function',['in_FZ','in_disorientation_SST','in_SST'])
     def test_invalid_argument(self,function):
         s = Symmetry()                                                                              # noqa
         with pytest.raises(ValueError):

python/tests/test_Orientation.py

@@ -11,6 +11,25 @@ from damask import Lattice
 
 n = 1000
 
+def IPF_color(orientation,direction):
+    """TSL color of inverse pole figure for given axis (non-vectorized)."""
+    for o in orientation.equivalent:
+        pole = o.rotation@direction
+        inSST,color = orientation.lattice.in_SST(pole,color=True)
+        if inSST: break
+
+    return color
+
+def inverse_pole(orientation,axis,proper=False,SST=True):
+    if SST:
+        for eq in orientation.equivalent:
+            pole = eq.rotation @ axis/np.linalg.norm(axis)
+            if orientation.lattice.in_SST(pole,proper=proper):
+                return pole
+    else:
+        return orientation.rotation @ axis/np.linalg.norm(axis)
+
+
 @pytest.fixture
 def reference_dir(reference_dir_base):
     """Directory containing reference results."""
@@ -19,6 +38,31 @@ def reference_dir(reference_dir_base):
 
 class TestOrientation:
 
+    @pytest.mark.parametrize('model',['Bain','KS','GT','GT_prime','NW','Pitsch'])
+    @pytest.mark.parametrize('lattice',['fcc','bcc'])
+    def test_relationship_vectorize(self,set_of_quaternions,lattice,model):
+        result = Orientation(set_of_quaternions[:200].reshape(50,4,4),lattice).related(model)
+        ref_qu = result.rotation.quaternion.reshape(-1,200,4)
+        for i in range(200):
+            single = Orientation(set_of_quaternions[i],lattice).related(model).rotation.quaternion
+            assert np.allclose(ref_qu[:,i,:],single)
+
+    @pytest.mark.parametrize('lattice',Lattice.lattices)
+    def test_IPF_vectorize(self,set_of_quaternions,lattice):
+        direction = np.random.random(3)*2.0-1
+        oris = Orientation(Rotation(set_of_quaternions),lattice)[:200]
+        for i,color in enumerate(oris.IPF_color(direction)):
+            assert np.allclose(color,IPF_color(oris[i],direction))
+
+    @pytest.mark.parametrize('SST',[False,True])
+    @pytest.mark.parametrize('proper',[True,False])
+    @pytest.mark.parametrize('lattice',Lattice.lattices)
+    def test_inverse_pole_vectorize(self,set_of_quaternions,lattice,SST,proper):
+        axis = np.random.random(3)*2.0-1
+        oris = Orientation(Rotation(set_of_quaternions),lattice)[:200]
+        for i,pole in enumerate(oris.inverse_pole(axis,SST=SST)):
+            assert np.allclose(pole,inverse_pole(oris[i],axis,SST=SST))
+
     @pytest.mark.parametrize('color',[{'label':'red',  'RGB':[1,0,0],'direction':[0,0,1]},
                                       {'label':'green','RGB':[0,1,0],'direction':[0,1,1]},
                                       {'label':'blue', 'RGB':[0,0,1],'direction':[1,1,1]}])
@@ -26,35 +70,63 @@ class TestOrientation:
     def test_IPF_cubic(self,color,lattice):
         cube = damask.Orientation(damask.Rotation(),lattice)
         for direction in set(permutations(np.array(color['direction']))):
-            assert np.allclose(cube.IPFcolor(np.array(direction)),np.array(color['RGB']))
+            assert np.allclose(cube.IPF_color(np.array(direction)),np.array(color['RGB']))
 
     @pytest.mark.parametrize('lattice',Lattice.lattices)
-    def test_IPF(self,lattice):
+    def test_IPF_equivalent(self,set_of_quaternions,lattice):
         direction = np.random.random(3)*2.0-1
-        for rot in [Rotation.from_random() for r in range(n//100)]:
+        for ori in Orientation(Rotation(set_of_quaternions),lattice)[:200]:
-            R = damask.Orientation(rot,lattice)
+            color = ori.IPF_color(direction)
-            color = R.IPFcolor(direction)
+            for equivalent in ori.equivalent:
-            for equivalent in R.equivalentOrientations():
+                assert np.allclose(color,equivalent.IPF_color(direction))
-                assert np.allclose(color,R.IPFcolor(direction))
+
+    @pytest.mark.parametrize('lattice',Lattice.lattices)
+    def test_reduced(self,set_of_quaternions,lattice):
+        oris = Orientation(Rotation(set_of_quaternions),lattice)
+        reduced = oris.reduced
+        assert np.all(reduced.in_FZ) and oris.rotation.shape == reduced.rotation.shape
+
 
     @pytest.mark.parametrize('model',['Bain','KS','GT','GT_prime','NW','Pitsch'])
     @pytest.mark.parametrize('lattice',['fcc','bcc'])
     def test_relationship_forward_backward(self,model,lattice):
         ori = Orientation(Rotation.from_random(),lattice)
-        for i,r in enumerate(ori.relatedOrientations(model)):
+        for i,r in enumerate(ori.related(model)):
-            ori2 = r.relatedOrientations(model)[i]
+            ori2 = r.related(model)[i]
             misorientation = ori.rotation.misorientation(ori2.rotation)
-            assert misorientation.asAxisAngle(degrees=True)[3]<1.0e-5
+            assert misorientation.as_axis_angle(degrees=True)[3]<1.0e-5
 
     @pytest.mark.parametrize('model',['Bain','KS','GT','GT_prime','NW','Pitsch'])
     @pytest.mark.parametrize('lattice',['fcc','bcc'])
     def test_relationship_reference(self,update,reference_dir,model,lattice):
         reference = os.path.join(reference_dir,f'{lattice}_{model}.txt')
         ori = Orientation(Rotation(),lattice)
-        eu = np.array([o.rotation.as_Eulers(degrees=True) for o in ori.relatedOrientations(model)])
+        eu = np.array([o.rotation.as_Eulers(degrees=True) for o in ori.related(model)])
         if update:
             coords = np.array([(1,i+1) for i,x in enumerate(eu)])
             table = damask.Table(eu,{'Eulers':(3,)})
             table.add('pos',coords)
             table.to_ASCII(reference)
         assert np.allclose(eu,damask.Table.from_ASCII(reference).get('Eulers'))
+
+    @pytest.mark.parametrize('lattice',Lattice.lattices)
+    def test_disorientation360(self,lattice):
+        R_1 = Orientation(Rotation(),lattice)
+        R_2 = Orientation(damask.Rotation.from_Eulers([360,0,0],degrees=True),lattice)
+        assert np.allclose(R_1.disorientation(R_2).as_matrix(),np.eye(3))
+
+    @pytest.mark.parametrize('lattice',Lattice.lattices)
+    @pytest.mark.parametrize('angle',[10,20,30,40])
+    def test_average(self,angle,lattice):
+        R_1 = Orientation(Rotation.from_axis_angle([0,0,1,10],degrees=True),lattice)
+        R_2 = Orientation(Rotation.from_axis_angle([0,0,1,angle],degrees=True),lattice)
+        avg_angle = R_1.average(R_2).rotation.as_axis_angle(degrees=True,pair=True)[1]
+        assert np.isclose(avg_angle,10+(angle-10)/2.)
+
+    @pytest.mark.parametrize('lattice',Lattice.lattices)
+    def test_from_average(self,lattice):
+        R_1 = Orientation(Rotation.from_random(),lattice)
+        eqs = [r for r in R_1.equivalent]
+        R_2 = damask.Orientation.from_average(eqs)
+        assert np.allclose(R_1.rotation.quaternion,R_2.rotation.quaternion)
+

python/tests/test_Result.py

@@ -153,16 +153,16 @@ class TestResult:
         assert np.allclose(in_memory,in_file)
 
     @pytest.mark.parametrize('d',[[1,0,0],[0,1,0],[0,0,1]])
-    def test_add_IPFcolor(self,default,d):
+    def test_add_IPF_color(self,default,d):
-        default.add_IPFcolor('orientation',d)
+        default.add_IPF_color('orientation',d)
         loc = {'orientation': default.get_dataset_location('orientation'),
                'color':       default.get_dataset_location('IPFcolor_[{} {} {}]'.format(*d))}
         qu = default.read_dataset(loc['orientation']).view(np.double).reshape(-1,4)
         crystal_structure = default.get_crystal_structure()
         in_memory = np.empty((qu.shape[0],3),np.uint8)
         for i,q in enumerate(qu):
-            o = damask.Orientation(q,crystal_structure).reduced()
+            o = damask.Orientation(q,crystal_structure).reduced
-            in_memory[i] = np.uint8(o.IPFcolor(np.array(d))*255)
+            in_memory[i] = np.uint8(o.IPF_color(np.array(d))*255)
         in_file = default.read_dataset(loc['color'])
         assert np.allclose(in_memory,in_file)
 
@@ -319,4 +319,4 @@ class TestResult:
 
     def test_XDMF(self,tmp_path,single_phase):
         os.chdir(tmp_path)
-        single_phase.write_XDMF
+        single_phase.write_XDMF()

python/tests/test_Rotation.py

@@ -6,94 +6,21 @@ import numpy as np
 from damask import Rotation
 from damask import _rotation
 
-
-
 n = 1100
 atol=1.e-4
-scatter=1.e-2
-
-@pytest.fixture
-def default():
-    """A set of n rotations (corner cases and random)."""
-    specials = np.array([
-                         [1.0, 0.0, 0.0, 0.0],
-                        #----------------------
-                         [0.0, 1.0, 0.0, 0.0],
-                         [0.0, 0.0, 1.0, 0.0],
-                         [0.0, 0.0, 0.0, 1.0],
-                         [0.0,-1.0, 0.0, 0.0],
-                         [0.0, 0.0,-1.0, 0.0],
-                         [0.0, 0.0, 0.0,-1.0],
-                        #----------------------
-                         [1.0, 1.0, 0.0, 0.0],
-                         [1.0, 0.0, 1.0, 0.0],
-                         [1.0, 0.0, 0.0, 1.0],
-                         [0.0, 1.0, 1.0, 0.0],
-                         [0.0, 1.0, 0.0, 1.0],
-                         [0.0, 0.0, 1.0, 1.0],
-                        #----------------------
-                         [1.0,-1.0, 0.0, 0.0],
-                         [1.0, 0.0,-1.0, 0.0],
-                         [1.0, 0.0, 0.0,-1.0],
-                         [0.0, 1.0,-1.0, 0.0],
-                         [0.0, 1.0, 0.0,-1.0],
-                         [0.0, 0.0, 1.0,-1.0],
-                        #----------------------
-                         [0.0, 1.0,-1.0, 0.0],
-                         [0.0, 1.0, 0.0,-1.0],
-                         [0.0, 0.0, 1.0,-1.0],
-                        #----------------------
-                         [0.0,-1.0,-1.0, 0.0],
-                         [0.0,-1.0, 0.0,-1.0],
-                         [0.0, 0.0,-1.0,-1.0],
-                        #----------------------
-                         [1.0, 1.0, 1.0, 0.0],
-                         [1.0, 1.0, 0.0, 1.0],
-                         [1.0, 0.0, 1.0, 1.0],
-                         [1.0,-1.0, 1.0, 0.0],
-                         [1.0,-1.0, 0.0, 1.0],
-                         [1.0, 0.0,-1.0, 1.0],
-                         [1.0, 1.0,-1.0, 0.0],
-                         [1.0, 1.0, 0.0,-1.0],
-                         [1.0, 0.0, 1.0,-1.0],
-                         [1.0,-1.0,-1.0, 0.0],
-                         [1.0,-1.0, 0.0,-1.0],
-                         [1.0, 0.0,-1.0,-1.0],
-                        #----------------------
-                         [0.0, 1.0, 1.0, 1.0],
-                         [0.0, 1.0,-1.0, 1.0],
-                         [0.0, 1.0, 1.0,-1.0],
-                         [0.0,-1.0, 1.0, 1.0],
-                         [0.0,-1.0,-1.0, 1.0],
-                         [0.0,-1.0, 1.0,-1.0],
-                         [0.0,-1.0,-1.0,-1.0],
-                        #----------------------
-                         [1.0, 1.0, 1.0, 1.0],
-                         [1.0,-1.0, 1.0, 1.0],
-                         [1.0, 1.0,-1.0, 1.0],
-                         [1.0, 1.0, 1.0,-1.0],
-                         [1.0,-1.0,-1.0, 1.0],
-                         [1.0,-1.0, 1.0,-1.0],
-                         [1.0, 1.0,-1.0,-1.0],
-                         [1.0,-1.0,-1.0,-1.0],
-                        ])
-    specials /= np.linalg.norm(specials,axis=1).reshape(-1,1)
-    specials_scatter = specials + np.broadcast_to(np.random.rand(4)*scatter,specials.shape)
-    specials_scatter /= np.linalg.norm(specials_scatter,axis=1).reshape(-1,1)
-    specials_scatter[specials_scatter[:,0]<0]*=-1
-
-    return [Rotation.from_quaternion(s) for s in specials] + \
-           [Rotation.from_quaternion(s) for s in specials_scatter] + \
-           [Rotation.from_random() for _ in range(n-len(specials)-len(specials_scatter))]
 
 @pytest.fixture
 def reference_dir(reference_dir_base):
     """Directory containing reference results."""
     return os.path.join(reference_dir_base,'Rotation')
 
+@pytest.fixture
+def set_of_rotations(set_of_quaternions):
+    return [Rotation.from_quaternion(s) for s in set_of_quaternions]
+
 
 ####################################################################################################
-# Code below available according to the following conditions on https://github.com/MarDiehl/3Drotations
+# Code below available according to the following conditions
 ####################################################################################################
 # Copyright (c) 2017-2019, Martin Diehl/Max-Planck-Institut für Eisenforschung GmbH
 # Copyright (c) 2013-2014, Marc De Graef/Carnegie Mellon University
@@ -203,27 +130,27 @@ def qu2ho(qu):
 
 
 #---------- Rotation matrix ----------
-def om2qu(a):
+def om2qu(om):
-    trace = a[0,0] + a[1,1] + a[2,2]
+    trace = om.trace()
     if trace > 0:
         s = 0.5 / np.sqrt(trace+ 1.0)
-        qu = np.array([0.25 / s,( a[2,1] - a[1,2] ) * s,( a[0,2] - a[2,0] ) * s,( a[1,0] - a[0,1] ) * s])
+        qu = np.array([0.25 / s,( om[2,1] - om[1,2] ) * s,( om[0,2] - om[2,0] ) * s,( om[1,0] - om[0,1] ) * s])
     else:
-        if ( a[0,0] > a[1,1] and a[0,0] > a[2,2] ):
+        if ( om[0,0] > om[1,1] and om[0,0] > om[2,2] ):
-            s = 2.0 * np.sqrt( 1.0 + a[0,0] - a[1,1] - a[2,2])
+            s = 2.0 * np.sqrt( 1.0 + om[0,0] - om[1,1] - om[2,2])
-            qu = np.array([ (a[2,1] - a[1,2]) / s,0.25 * s,(a[0,1] + a[1,0]) / s,(a[0,2] + a[2,0]) / s])
+            qu = np.array([ (om[2,1] - om[1,2]) / s,0.25 * s,(om[0,1] + om[1,0]) / s,(om[0,2] + om[2,0]) / s])
-        elif (a[1,1] > a[2,2]):
+        elif (om[1,1] > om[2,2]):
-            s = 2.0 * np.sqrt( 1.0 + a[1,1] - a[0,0] - a[2,2])
+            s = 2.0 * np.sqrt( 1.0 + om[1,1] - om[0,0] - om[2,2])
-            qu = np.array([ (a[0,2] - a[2,0]) / s,(a[0,1] + a[1,0]) / s,0.25 * s,(a[1,2] + a[2,1]) / s])
+            qu = np.array([ (om[0,2] - om[2,0]) / s,(om[0,1] + om[1,0]) / s,0.25 * s,(om[1,2] + om[2,1]) / s])
         else:
-            s = 2.0 * np.sqrt( 1.0 + a[2,2] - a[0,0] - a[1,1] )
+            s = 2.0 * np.sqrt( 1.0 + om[2,2] - om[0,0] - om[1,1] )
-            qu = np.array([ (a[1,0] - a[0,1]) / s,(a[0,2] + a[2,0]) / s,(a[1,2] + a[2,1]) / s,0.25 * s])
+            qu = np.array([ (om[1,0] - om[0,1]) / s,(om[0,2] + om[2,0]) / s,(om[1,2] + om[2,1]) / s,0.25 * s])
     if qu[0]<0: qu*=-1
     return qu*np.array([1.,_P,_P,_P])
 
 def om2eu(om):
     """Rotation matrix to Bunge-Euler angles."""
-    if not np.isclose(np.abs(om[2,2]),1.0,1.e-9):
+    if not np.isclose(np.abs(om[2,2]),1.0,0.0):
         zeta = 1.0/np.sqrt(1.0-om[2,2]**2)
         eu = np.array([np.arctan2(om[2,0]*zeta,-om[2,1]*zeta),
                        np.arccos(om[2,2]),
@@ -236,7 +163,6 @@ def om2eu(om):
 
 def om2ax(om):
     """Rotation matrix to axis angle pair."""
-    #return qu2ax(om2qu(om)) # HOTFIX
     ax=np.empty(4)
 
     # first get the rotation angle
@@ -519,11 +445,6 @@ def mul(me, other):
     other : numpy.ndarray or Rotation
         Vector, second or fourth order tensor, or rotation object that is rotated.
 
-    Todo
-    ----
-    Document details active/passive)
-    consider rotation of (3,3,3,3)-matrix
-
     """
     if me.quaternion.shape != (4,):
         raise NotImplementedError('Support for multiple rotations missing')
@@ -567,9 +488,9 @@ class TestRotation:
                                                  (Rotation._qu2ro,Rotation._ro2qu),
                                                  (Rotation._qu2ho,Rotation._ho2qu),
                                                  (Rotation._qu2cu,Rotation._cu2qu)])
-    def test_quaternion_internal(self,default,forward,backward):
+    def test_quaternion_internal(self,set_of_rotations,forward,backward):
         """Ensure invariance of conversion from quaternion and back."""
-        for rot in default:
+        for rot in set_of_rotations:
             m = rot.as_quaternion()
             o = backward(forward(m))
             ok = np.allclose(m,o,atol=atol)
@@ -584,9 +505,9 @@ class TestRotation:
                                                  (Rotation._om2ro,Rotation._ro2om),
                                                  (Rotation._om2ho,Rotation._ho2om),
                                                  (Rotation._om2cu,Rotation._cu2om)])
-    def test_matrix_internal(self,default,forward,backward):
+    def test_matrix_internal(self,set_of_rotations,forward,backward):
         """Ensure invariance of conversion from rotation matrix and back."""
-        for rot in default:
+        for rot in set_of_rotations:
             m = rot.as_matrix()
             o = backward(forward(m))
             ok = np.allclose(m,o,atol=atol)
@@ -599,9 +520,9 @@ class TestRotation:
                                                  (Rotation._eu2ro,Rotation._ro2eu),
                                                  (Rotation._eu2ho,Rotation._ho2eu),
                                                  (Rotation._eu2cu,Rotation._cu2eu)])
-    def test_Eulers_internal(self,default,forward,backward):
+    def test_Eulers_internal(self,set_of_rotations,forward,backward):
         """Ensure invariance of conversion from Euler angles and back."""
-        for rot in default:
+        for rot in set_of_rotations:
             m = rot.as_Eulers()
             o = backward(forward(m))
             u = np.array([np.pi*2,np.pi,np.pi*2])
@@ -619,9 +540,9 @@ class TestRotation:
                                                  (Rotation._ax2ro,Rotation._ro2ax),
                                                  (Rotation._ax2ho,Rotation._ho2ax),
                                                  (Rotation._ax2cu,Rotation._cu2ax)])
-    def test_axis_angle_internal(self,default,forward,backward):
+    def test_axis_angle_internal(self,set_of_rotations,forward,backward):
         """Ensure invariance of conversion from axis angle angles pair and back."""
-        for rot in default:
+        for rot in set_of_rotations:
             m = rot.as_axis_angle()
             o = backward(forward(m))
             ok = np.allclose(m,o,atol=atol)
@@ -636,10 +557,10 @@ class TestRotation:
                                                  (Rotation._ro2ax,Rotation._ax2ro),
                                                  (Rotation._ro2ho,Rotation._ho2ro),
                                                  (Rotation._ro2cu,Rotation._cu2ro)])
-    def test_Rodrigues_internal(self,default,forward,backward):
+    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))
-        for rot in default:
+        for rot in set_of_rotations:
             m = rot.as_Rodrigues()
             o = backward(forward(m))
             ok = np.allclose(np.clip(m,None,cutoff),np.clip(o,None,cutoff),atol=atol)
@@ -653,9 +574,9 @@ class TestRotation:
                                                  (Rotation._ho2ax,Rotation._ax2ho),
                                                  (Rotation._ho2ro,Rotation._ro2ho),
                                                  (Rotation._ho2cu,Rotation._cu2ho)])
-    def test_homochoric_internal(self,default,forward,backward):
+    def test_homochoric_internal(self,set_of_rotations,forward,backward):
         """Ensure invariance of conversion from homochoric vector and back."""
-        for rot in default:
+        for rot in set_of_rotations:
             m = rot.as_homochoric()
             o = backward(forward(m))
             ok = np.allclose(m,o,atol=atol)
@@ -668,9 +589,9 @@ class TestRotation:
                                                  (Rotation._cu2ax,Rotation._ax2cu),
                                                  (Rotation._cu2ro,Rotation._ro2cu),
                                                  (Rotation._cu2ho,Rotation._ho2cu)])
-    def test_cubochoric_internal(self,default,forward,backward):
+    def test_cubochoric_internal(self,set_of_rotations,forward,backward):
         """Ensure invariance of conversion from cubochoric vector and back."""
-        for rot in default:
+        for rot in set_of_rotations:
             m = rot.as_cubochoric()
             o = backward(forward(m))
             ok = np.allclose(m,o,atol=atol)
@@ -684,9 +605,9 @@ class TestRotation:
                                                    (Rotation._qu2ax,qu2ax),
                                                    (Rotation._qu2ro,qu2ro),
                                                    (Rotation._qu2ho,qu2ho)])
-    def test_quaternion_vectorization(self,default,vectorized,single):
+    def test_quaternion_vectorization(self,set_of_quaternions,vectorized,single):
         """Check vectorized implementation for quaternion against single point calculation."""
-        qu = np.array([rot.as_quaternion() for rot in default])
+        qu = np.array(set_of_quaternions)
         vectorized(qu.reshape(qu.shape[0]//2,-1,4))
         co = vectorized(qu)
         for q,c in zip(qu,co):
@@ -697,9 +618,9 @@ class TestRotation:
     @pytest.mark.parametrize('vectorized, single',[(Rotation._om2qu,om2qu),
                                                    (Rotation._om2eu,om2eu),
                                                    (Rotation._om2ax,om2ax)])
-    def test_matrix_vectorization(self,default,vectorized,single):
+    def test_matrix_vectorization(self,set_of_rotations,vectorized,single):
         """Check vectorized implementation for rotation matrix against single point calculation."""
-        om = np.array([rot.as_matrix() for rot in default])
+        om = np.array([rot.as_matrix() for rot in set_of_rotations])
         vectorized(om.reshape(om.shape[0]//2,-1,3,3))
         co = vectorized(om)
         for o,c in zip(om,co):
@@ -710,9 +631,9 @@ class TestRotation:
                                                    (Rotation._eu2om,eu2om),
                                                    (Rotation._eu2ax,eu2ax),
                                                    (Rotation._eu2ro,eu2ro)])
-    def test_Eulers_vectorization(self,default,vectorized,single):
+    def test_Eulers_vectorization(self,set_of_rotations,vectorized,single):
         """Check vectorized implementation for Euler angles against single point calculation."""
-        eu = np.array([rot.as_Eulers() for rot in default])
+        eu = np.array([rot.as_Eulers() for rot in set_of_rotations])
         vectorized(eu.reshape(eu.shape[0]//2,-1,3))
         co = vectorized(eu)
         for e,c in zip(eu,co):
@@ -723,9 +644,9 @@ class TestRotation:
                                                    (Rotation._ax2om,ax2om),
                                                    (Rotation._ax2ro,ax2ro),
                                                    (Rotation._ax2ho,ax2ho)])
-    def test_axis_angle_vectorization(self,default,vectorized,single):
+    def test_axis_angle_vectorization(self,set_of_rotations,vectorized,single):
         """Check vectorized implementation for axis angle pair against single point calculation."""
-        ax = np.array([rot.as_axis_angle() for rot in default])
+        ax = np.array([rot.as_axis_angle() for rot in set_of_rotations])
         vectorized(ax.reshape(ax.shape[0]//2,-1,4))
         co = vectorized(ax)
         for a,c in zip(ax,co):
@@ -735,9 +656,9 @@ class TestRotation:
 
     @pytest.mark.parametrize('vectorized, single',[(Rotation._ro2ax,ro2ax),
                                                    (Rotation._ro2ho,ro2ho)])
-    def test_Rodrigues_vectorization(self,default,vectorized,single):
+    def test_Rodrigues_vectorization(self,set_of_rotations,vectorized,single):
         """Check vectorized implementation for Rodrigues-Frank vector against single point calculation."""
-        ro = np.array([rot.as_Rodrigues() for rot in default])
+        ro = np.array([rot.as_Rodrigues() for rot in set_of_rotations])
         vectorized(ro.reshape(ro.shape[0]//2,-1,4))
         co = vectorized(ro)
         for r,c in zip(ro,co):
@@ -746,9 +667,9 @@ class TestRotation:
 
     @pytest.mark.parametrize('vectorized, single',[(Rotation._ho2ax,ho2ax),
                                                    (Rotation._ho2cu,ho2cu)])
-    def test_homochoric_vectorization(self,default,vectorized,single):
+    def test_homochoric_vectorization(self,set_of_rotations,vectorized,single):
         """Check vectorized implementation for homochoric vector against single point calculation."""
-        ho = np.array([rot.as_homochoric() for rot in default])
+        ho = np.array([rot.as_homochoric() for rot in set_of_rotations])
         vectorized(ho.reshape(ho.shape[0]//2,-1,3))
         co = vectorized(ho)
         for h,c in zip(ho,co):
@@ -756,9 +677,9 @@ class TestRotation:
             assert np.allclose(single(h),c) and np.allclose(single(h),vectorized(h))
 
     @pytest.mark.parametrize('vectorized, single',[(Rotation._cu2ho,cu2ho)])
-    def test_cubochoric_vectorization(self,default,vectorized,single):
+    def test_cubochoric_vectorization(self,set_of_rotations,vectorized,single):
         """Check vectorized implementation for cubochoric vector against single point calculation."""
-        cu = np.array([rot.as_cubochoric() for rot in default])
+        cu = np.array([rot.as_cubochoric() for rot in set_of_rotations])
         vectorized(cu.reshape(cu.shape[0]//2,-1,3))
         co = vectorized(cu)
         for u,c in zip(cu,co):
@@ -766,8 +687,8 @@ class TestRotation:
             assert np.allclose(single(u),c) and np.allclose(single(u),vectorized(u))
 
     @pytest.mark.parametrize('degrees',[True,False])
-    def test_Eulers(self,default,degrees):
+    def test_Eulers(self,set_of_rotations,degrees):
-        for rot in default:
+        for rot in set_of_rotations:
             m = rot.as_quaternion()
             o = Rotation.from_Eulers(rot.as_Eulers(degrees),degrees).as_quaternion()
             ok = np.allclose(m,o,atol=atol)
@@ -779,9 +700,9 @@ class TestRotation:
     @pytest.mark.parametrize('P',[1,-1])
     @pytest.mark.parametrize('normalise',[True,False])
     @pytest.mark.parametrize('degrees',[True,False])
-    def test_axis_angle(self,default,degrees,normalise,P):
+    def test_axis_angle(self,set_of_rotations,degrees,normalise,P):
         c = np.array([P*-1,P*-1,P*-1,1.])
-        for rot in default:
+        for rot in set_of_rotations:
             m = rot.as_Eulers()
             o = Rotation.from_axis_angle(rot.as_axis_angle(degrees)*c,degrees,normalise,P).as_Eulers()
             u = np.array([np.pi*2,np.pi,np.pi*2])
@@ -793,8 +714,8 @@ class TestRotation:
             print(m,o,rot.as_quaternion())
             assert ok and (np.zeros(3)-1.e-9 <= o).all() and (o <= np.array([np.pi*2.,np.pi,np.pi*2.])+1.e-9).all()
 
-    def test_matrix(self,default):
+    def test_matrix(self,set_of_rotations):
-        for rot in default:
+        for rot in set_of_rotations:
             m = rot.as_axis_angle()
             o = Rotation.from_axis_angle(rot.as_axis_angle()).as_axis_angle()
             ok = np.allclose(m,o,atol=atol)
@@ -805,9 +726,9 @@ class TestRotation:
 
     @pytest.mark.parametrize('P',[1,-1])
     @pytest.mark.parametrize('normalise',[True,False])
-    def test_Rodrigues(self,default,normalise,P):
+    def test_Rodrigues(self,set_of_rotations,normalise,P):
         c = np.array([P*-1,P*-1,P*-1,1.])
-        for rot in default:
+        for rot in set_of_rotations:
             m = rot.as_matrix()
             o = Rotation.from_Rodrigues(rot.as_Rodrigues()*c,normalise,P).as_matrix()
             ok = np.allclose(m,o,atol=atol)
@@ -815,9 +736,9 @@ class TestRotation:
             assert ok and np.isclose(np.linalg.det(o),1.0)
 
     @pytest.mark.parametrize('P',[1,-1])
-    def test_homochoric(self,default,P):
+    def test_homochoric(self,set_of_rotations,P):
         cutoff = np.tan(np.pi*.5*(1.-1e-4))
-        for rot in default:
+        for rot in set_of_rotations:
             m = rot.as_Rodrigues()
             o = Rotation.from_homochoric(rot.as_homochoric()*P*-1,P).as_Rodrigues()
             ok = np.allclose(np.clip(m,None,cutoff),np.clip(o,None,cutoff),atol=atol)
@@ -826,8 +747,8 @@ class TestRotation:
             assert ok and np.isclose(np.linalg.norm(o[:3]),1.0)
 
     @pytest.mark.parametrize('P',[1,-1])
-    def test_cubochoric(self,default,P):
+    def test_cubochoric(self,set_of_rotations,P):
-        for rot in default:
+        for rot in set_of_rotations:
             m = rot.as_homochoric()
             o = Rotation.from_cubochoric(rot.as_cubochoric()*P*-1,P).as_homochoric()
             ok = np.allclose(m,o,atol=atol)
@@ -836,9 +757,9 @@ class TestRotation:
 
     @pytest.mark.parametrize('P',[1,-1])
     @pytest.mark.parametrize('accept_homomorph',[True,False])
-    def test_quaternion(self,default,P,accept_homomorph):
+    def test_quaternion(self,set_of_rotations,P,accept_homomorph):
         c = np.array([1,P*-1,P*-1,P*-1]) * (-1 if accept_homomorph else 1)
-        for rot in default:
+        for rot in set_of_rotations:
             m = rot.as_cubochoric()
             o = Rotation.from_quaternion(rot.as_quaternion()*c,accept_homomorph,P).as_cubochoric()
             ok = np.allclose(m,o,atol=atol)
@@ -848,8 +769,8 @@ class TestRotation:
             assert ok and o.max() < np.pi**(2./3.)*0.5+1.e-9
 
     @pytest.mark.parametrize('reciprocal',[True,False])
-    def test_basis(self,default,reciprocal):
+    def test_basis(self,set_of_rotations,reciprocal):
-        for rot in default:
+        for rot in set_of_rotations:
             om = rot.as_matrix() + 0.1*np.eye(3)
             rot = Rotation.from_basis(om,False,reciprocal=reciprocal)
             assert np.isclose(np.linalg.det(rot.as_matrix()),1.0)
@@ -923,8 +844,8 @@ class TestRotation:
     @pytest.mark.parametrize('data',[np.random.rand(5,3),
                                      np.random.rand(5,3,3),
                                      np.random.rand(5,3,3,3,3)])
-    def test_rotate_vectorization(self,default,data):
+    def test_rotate_vectorization(self,set_of_rotations,data):
-        for rot in default:
+        for rot in set_of_rotations:
             v = rot.broadcast_to((5,)) @ data
             for i in range(data.shape[0]):
                 print(i-data[i])
@@ -978,3 +899,15 @@ class TestRotation:
     def test_misorientation(self):
         R = Rotation.from_random()
         assert np.allclose(R.misorientation(R).as_matrix(),np.eye(3))
+
+    def test_misorientation360(self):
+        R_1 = Rotation()
+        R_2 = Rotation.from_Eulers([360,0,0],degrees=True)
+        assert np.allclose(R_1.misorientation(R_2).as_matrix(),np.eye(3))
+
+    @pytest.mark.parametrize('angle',[10,20,30,40,50,60,70,80,90,100,120])
+    def test_average(self,angle):
+        R_1 = Rotation.from_axis_angle([0,0,1,10],degrees=True)
+        R_2 = Rotation.from_axis_angle([0,0,1,angle],degrees=True)
+        avg_angle = R_1.average(R_2).as_axis_angle(degrees=True,pair=True)[1]
+        assert np.isclose(avg_angle,10+(angle-10)/2.)

src/CPFEM.f90

@@ -51,6 +51,18 @@ module CPFEM
 
   type(tNumerics), private :: num
  
+  type, private :: tDebugOptions
+    logical :: &
+      basic, &
+      extensive, &
+      selective
+    integer:: &
+      element, &
+      ip
+  end type tDebugOptions
+ 
+  type(tDebugOptions), private :: debugCPFEM
+ 
   public :: &
     CPFEM_general, &
     CPFEM_initAll, &
@@ -93,7 +105,8 @@ end subroutine CPFEM_initAll
 subroutine CPFEM_init
 
   class(tNode), pointer :: &
-    num_commercialFEM
+    num_commercialFEM, &
+    debug_CPFEM
 
   write(6,'(/,a)')   ' <<<+-  CPFEM init  -+>>>'
   flush(6)
@@ -107,9 +120,18 @@ subroutine CPFEM_init
   num_commercialFEM => numerics_root%get('commercialFEM',defaultVal=emptyDict)
   num%iJacoStiffness = num_commercialFEM%get_asInt('ijacostiffness',defaultVal=1)
   if (num%iJacoStiffness < 1)  call IO_error(301,ext_msg='iJacoStiffness')
-!------------------------------------------------------------------------------
 
-  if (iand(debug_level(debug_CPFEM), debug_levelBasic) /= 0) then
+!------------------------------------------------------------------------------
+! read debug options 
+
+  debug_CPFEM => debug_root%get('cpfem',defaultVal=emptyList)
+  debugCPFEM%basic     = debug_CPFEM%contains('basic')
+  debugCPFEM%extensive = debug_CPFEM%contains('extensive')
+  debugCPFEM%selective = debug_CPFEM%contains('selective')
+  debugCPFEM%element   = debug_root%get_asInt('element',defaultVal = 1)
+  debugCPFEM%ip        = debug_root%get_asInt('integrationpoint',defaultVal = 1)
+
+  if(debugCPFEM%basic) then
     write(6,'(a32,1x,6(i8,1x))')   'CPFEM_cs:              ', shape(CPFEM_cs)
     write(6,'(a32,1x,6(i8,1x))')   'CPFEM_dcsdE:           ', shape(CPFEM_dcsdE)
     write(6,'(a32,1x,6(i8,1x),/)') 'CPFEM_dcsdE_knownGood: ', shape(CPFEM_dcsdE_knownGood)
@@ -150,8 +172,7 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
 
   elCP = mesh_FEM2DAMASK_elem(elFE)
 
-  if (iand(debug_level(debug_CPFEM), debug_levelBasic) /= 0_pInt &
+  if (debugCPFEM%basic .and. elCP == debugCPFEM%element .and. ip == debugCPFEM%ip) then
-      .and. elCP == debug_e .and. ip == debug_i) then
     write(6,'(/,a)') '#############################################'
     write(6,'(a1,a22,1x,i8,a13)')   '#','element',        elCP,         '#'
     write(6,'(a1,a22,1x,i8,a13)')   '#','ip',             ip,           '#'
@@ -189,7 +210,7 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
       updateJaco = mod(cycleCounter,num%iJacoStiffness) == 0
       FEsolving_execElem = elCP
       FEsolving_execIP   = ip
-      if (iand(debug_level(debug_CPFEM), debug_levelExtensive) /=  0_pInt) &
+      if (debugCPFEM%extensive) &
         write(6,'(a,i8,1x,i2)') '<< CPFEM >> calculation for elFE ip ',elFE,ip
       call materialpoint_stressAndItsTangent(updateJaco, dt)
 
@@ -226,9 +247,8 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
       endif terminalIllness
     endif validCalculation
 
-    if ((iand(debug_level(debug_CPFEM), debug_levelExtensive) /= 0_pInt) &
+    if (debugCPFEM%extensive &
-         .and. ((debug_e == elCP .and. debug_i == ip) &
+         .and. ((debugCPFEM%element == elCP .and. debugCPFEM%ip == ip) .or. .not. debugCPFEM%selective)) then
-                .or. .not. iand(debug_level(debug_CPFEM), debug_levelSelective) /= 0_pInt)) then
         write(6,'(a,i8,1x,i2,/,12x,6(f10.3,1x)/)') &
           '<< CPFEM >> stress/MPa at elFE ip ',   elFE, ip, CPFEM_cs(1:6,ip,elCP)*1.0e-6_pReal
         write(6,'(a,i8,1x,i2,/,6(12x,6(f10.3,1x)/))') &

src/C_routines.c

@@ -2,11 +2,10 @@
 #include <stdio.h>
 #include <unistd.h>
 #include <dirent.h>
-#include <sys/types.h>
-#include <sys/stat.h>
-#include <stdio.h>
 #include <string.h>
 #include <signal.h>
+#include <sys/types.h>
+#include <sys/stat.h>
 
 /* http://stackoverflow.com/questions/30279228/is-there-an-alternative-to-getcwd-in-fortran-2003-2008 */
 

src/DAMASK_marc.f90

@@ -176,6 +176,7 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
   use prec
   use DAMASK_interface
   use numerics
+  use YAML_types
   use FEsolving
   use debug
   use discretization_marc
@@ -252,9 +253,12 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
   logical, save :: &
     lastIncConverged  = .false., &                                                                  !< needs description
     outdatedByNewInc  = .false., &                                                                  !< needs description
-    CPFEM_init_done   = .false.                                                                     !< remember whether init has been done already
+    CPFEM_init_done   = .false., &                                                                     !< remember whether init has been done already
+    debug_basic       = .true.
+  class(tNode), pointer :: &
+    debug_Marc                                                                                      ! pointer to Marc debug options
 
-  if (iand(debug_level(debug_MARC),debug_LEVELBASIC) /= 0) then
+  if(debug_basic) then
     write(6,'(a,/,i8,i8,i2)') ' MSC.MARC information on shape of element(2), IP:', m, nn
     write(6,'(a,2(i1))')      ' Jacobian:                      ', ngens,ngens
     write(6,'(a,i1)')         ' Direct stress:                 ', ndi
@@ -275,6 +279,8 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
   if (.not. CPFEM_init_done) then
     CPFEM_init_done = .true.
     call CPFEM_initAll
+    debug_Marc => debug_root%get('marc',defaultVal=emptyList)
+    debug_basic = debug_Marc%contains('basic')
   endif
 
   computationMode = 0                                                                               ! save initialization value, since it does not result in any calculation

src/DAMASK_marc2018.1.f90

@@ -1 +0,0 @@
-DAMASK_marc.f90

src/DAMASK_marc2018.f90

@@ -1 +0,0 @@
-DAMASK_marc.f90

src/DAMASK_marc2019.f90

@@ -1 +0,0 @@
-DAMASK_marc.f90

src/IO.f90

@@ -529,6 +529,8 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
       msg = 'unknown material parameter:'
     case (211)
       msg = 'material parameter out of bounds:'
+    case (212)
+      msg = 'nonlocal model not supported'
 
 !--------------------------------------------------------------------------------------------------
 ! numerics error messages

src/commercialFEM_fileList.f90

@@ -26,16 +26,8 @@
 #endif
 #include "material.f90"
 #include "lattice.f90"
-#include "source_thermal_dissipation.f90"
-#include "source_thermal_externalheat.f90"
-#include "source_damage_isoBrittle.f90"
-#include "source_damage_isoDuctile.f90"
-#include "source_damage_anisoBrittle.f90"
-#include "source_damage_anisoDuctile.f90"
-#include "kinematics_cleavage_opening.f90"
-#include "kinematics_slipplane_opening.f90"
-#include "kinematics_thermal_expansion.f90"
 #include "constitutive.f90"
+#include "constitutive_plastic.f90"
 #include "constitutive_plastic_none.f90"
 #include "constitutive_plastic_isotropic.f90"
 #include "constitutive_plastic_phenopowerlaw.f90"
@@ -43,6 +35,17 @@
 #include "constitutive_plastic_dislotwin.f90"
 #include "constitutive_plastic_disloUCLA.f90"
 #include "constitutive_plastic_nonlocal.f90"
+#include "constitutive_thermal.f90"
+#include "source_thermal_dissipation.f90"
+#include "source_thermal_externalheat.f90"
+#include "kinematics_thermal_expansion.f90"
+#include "constitutive_damage.f90"
+#include "source_damage_isoBrittle.f90"
+#include "source_damage_isoDuctile.f90"
+#include "source_damage_anisoBrittle.f90"
+#include "source_damage_anisoDuctile.f90"
+#include "kinematics_cleavage_opening.f90"
+#include "kinematics_slipplane_opening.f90"
 #include "crystallite.f90"
 #include "thermal_isothermal.f90"
 #include "thermal_adiabatic.f90"

src/config.f90

@@ -4,7 +4,6 @@
 !> @details Reads the material configuration file, where solverJobName.materialConfig takes
 !! precedence over material.config. Stores the raw strings and the positions of delimiters for the
 !! parts 'homogenization', 'crystallite', 'phase', 'texture', and 'microstucture'
-!! Reads numerics.config and debug.config
 !--------------------------------------------------------------------------------------------------
 module config
   use prec
@@ -25,9 +24,6 @@ module config
     config_texture, &
     config_crystallite
 
-  type(tPartitionedStringList), public, protected :: &
-    config_debug
- 
   character(len=pStringLen),    public, protected, allocatable, dimension(:) :: &
     config_name_phase, &                                                                            !< name of each phase
     config_name_homogenization, &                                                                   !< name of each homogenization
@@ -53,11 +49,14 @@ subroutine config_init
     line, &
     part
   character(len=pStringLen), dimension(:), allocatable :: fileContent
+  class(tNode), pointer :: &
+    debug_material
  logical :: fileExists
 
   write(6,'(/,a)') ' <<<+-  config init  -+>>>'; flush(6)
 
-  verbose = iand(debug_level(debug_material),debug_levelBasic) /= 0
+  debug_material => debug_root%get('material',defaultVal=emptyList)
+  verbose = debug_material%contains('basic')
 
   inquire(file=trim(getSolverJobName())//'.materialConfig',exist=fileExists)
   if(fileExists) then
@@ -110,13 +109,6 @@ subroutine config_init
     call IO_error(160,ext_msg='<texture>')
  
 
-  inquire(file='debug.config', exist=fileExists)
-  if (fileExists) then
-    write(6,'(/,a)') ' reading debug.config'; flush(6)
-    fileContent = IO_read_ASCII('debug.config')
-    call parse_debugAndNumericsConfig(config_debug,fileContent)
-  endif
-
 contains
 
 
@@ -238,23 +230,6 @@ subroutine parse_materialConfig(sectionNames,part,line, &
 
 end subroutine parse_materialConfig
 
-
-!--------------------------------------------------------------------------------------------------
-!> @brief parses the material.config file
-!--------------------------------------------------------------------------------------------------
-subroutine parse_debugAndNumericsConfig(config_list, &
-                                        fileContent)
-
-  type(tPartitionedStringList),              intent(out) :: config_list
-  character(len=pStringLen),   dimension(:), intent(in)  :: fileContent
-  integer :: i
-
-  do i = 1, size(fileContent)
-    call config_list%add(trim(adjustl(fileContent(i))))
-  enddo
-
-end subroutine parse_debugAndNumericsConfig
-
 end subroutine config_init
 
 
@@ -279,9 +254,6 @@ subroutine config_deallocate(what)
     case('material.config/texture')
       deallocate(config_texture)
      
-    case('debug.config')
-      call config_debug%free
-     
     case default
       call IO_error(0,ext_msg='config_deallocate')
 

src/constitutive.f90

@@ -1,7 +1,7 @@
 !--------------------------------------------------------------------------------------------------
 !> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH
 !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief elasticity, plasticity, internal microstructure state
+!> @brief elasticity, plasticity, damage & thermal internal microstructure state
 !--------------------------------------------------------------------------------------------------
 module constitutive
   use prec
@@ -15,16 +15,8 @@ module constitutive
   use results
   use lattice
   use discretization
-  use geometry_plastic_nonlocal
+  use geometry_plastic_nonlocal, only: &
-  use source_thermal_dissipation
+    geometry_plastic_nonlocal_disable
-  use source_thermal_externalheat
-  use source_damage_isoBrittle
-  use source_damage_isoDuctile
-  use source_damage_anisoBrittle
-  use source_damage_anisoDuctile
-  use kinematics_cleavage_opening
-  use kinematics_slipplane_opening
-  use kinematics_thermal_expansion
 
   implicit none
   private
@@ -35,128 +27,14 @@ module constitutive
 
   interface
 
-    module subroutine plastic_none_init
+    module subroutine plastic_init
-    end subroutine plastic_none_init
+    end subroutine plastic_init
 
-    module subroutine plastic_isotropic_init
+    module subroutine damage_init
-    end subroutine plastic_isotropic_init
+    end subroutine damage_init
 
-    module subroutine plastic_phenopowerlaw_init
+    module subroutine thermal_init
-    end subroutine plastic_phenopowerlaw_init
+    end subroutine thermal_init
-
-    module subroutine plastic_kinehardening_init
-    end subroutine plastic_kinehardening_init
-
-    module subroutine plastic_dislotwin_init
-    end subroutine plastic_dislotwin_init
-
-    module subroutine plastic_disloUCLA_init
-    end subroutine plastic_disloUCLA_init
-
-    module subroutine plastic_nonlocal_init
-    end subroutine plastic_nonlocal_init
-
-
-    module subroutine plastic_isotropic_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
-      real(pReal), dimension(3,3),     intent(out) :: &
-        Lp                                                                                          !< plastic velocity gradient
-      real(pReal), dimension(3,3,3,3), intent(out) :: &
-        dLp_dMp                                                                                     !< derivative of Lp with respect to the Mandel stress
-
-      real(pReal), dimension(3,3),     intent(in) :: &
-        Mp                                                                                          !< Mandel stress
-      integer,                         intent(in) :: &
-        instance, &
-        of
-    end subroutine plastic_isotropic_LpAndItsTangent
-
-    pure module subroutine plastic_phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
-      real(pReal), dimension(3,3),     intent(out) :: &
-        Lp                                                                                          !< plastic velocity gradient
-      real(pReal), dimension(3,3,3,3), intent(out) :: &
-        dLp_dMp                                                                                     !< derivative of Lp with respect to the Mandel stress
-
-      real(pReal), dimension(3,3),     intent(in) :: &
-        Mp                                                                                          !< Mandel stress
-      integer,                         intent(in) :: &
-        instance, &
-        of
-    end subroutine plastic_phenopowerlaw_LpAndItsTangent
-
-    pure module subroutine plastic_kinehardening_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
-      real(pReal), dimension(3,3),     intent(out) :: &
-        Lp                                                                                          !< plastic velocity gradient
-      real(pReal), dimension(3,3,3,3), intent(out) :: &
-        dLp_dMp                                                                                     !< derivative of Lp with respect to the Mandel stress
-
-      real(pReal), dimension(3,3),     intent(in) :: &
-        Mp                                                                                          !< Mandel stress
-      integer,                         intent(in) :: &
-        instance, &
-        of
-    end subroutine plastic_kinehardening_LpAndItsTangent
-
-    module subroutine plastic_dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,instance,of)
-      real(pReal), dimension(3,3),     intent(out) :: &
-        Lp                                                                                          !< plastic velocity gradient
-      real(pReal), dimension(3,3,3,3), intent(out) :: &
-        dLp_dMp                                                                                     !< derivative of Lp with respect to the Mandel stress
-
-      real(pReal), dimension(3,3),     intent(in) :: &
-        Mp                                                                                          !< Mandel stress
-      real(pReal),                     intent(in) :: &
-        T
-      integer,                         intent(in) :: &
-        instance, &
-        of
-    end subroutine plastic_dislotwin_LpAndItsTangent
-
-    pure module subroutine plastic_disloUCLA_LpAndItsTangent(Lp,dLp_dMp,Mp,T,instance,of)
-      real(pReal), dimension(3,3),     intent(out) :: &
-        Lp                                                                                          !< plastic velocity gradient
-      real(pReal), dimension(3,3,3,3), intent(out) :: &
-        dLp_dMp                                                                                     !< derivative of Lp with respect to the Mandel stress
-
-      real(pReal), dimension(3,3),     intent(in) :: &
-        Mp                                                                                          !< Mandel stress
-      real(pReal),                     intent(in) :: &
-        T
-      integer,                         intent(in) :: &
-        instance, &
-        of
-    end subroutine plastic_disloUCLA_LpAndItsTangent
-
-    module subroutine plastic_nonlocal_LpAndItsTangent(Lp,dLp_dMp, &
-                                                       Mp,Temperature,instance,of,ip,el)
-      real(pReal), dimension(3,3),     intent(out) :: &
-        Lp                                                                                          !< plastic velocity gradient
-      real(pReal), dimension(3,3,3,3), intent(out) :: &
-        dLp_dMp                                                                                     !< derivative of Lp with respect to the Mandel stress
-
-      real(pReal), dimension(3,3),     intent(in) :: &
-        Mp                                                                                          !< Mandel stress
-      real(pReal),                     intent(in) :: &
-        Temperature
-      integer,                         intent(in) :: &
-        instance, &
-        of, &
-        ip, &                                                                                       !< current integration point
-        el                                                                                          !< current element number
-    end subroutine plastic_nonlocal_LpAndItsTangent
-
-
-    module subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dMi,Mi,instance,of)
-      real(pReal), dimension(3,3),     intent(out) :: &
-        Li                                                                                          !< inleastic velocity gradient
-      real(pReal), dimension(3,3,3,3), intent(out)  :: &
-        dLi_dMi                                                                                     !< derivative of Li with respect to Mandel stress
-
-      real(pReal), dimension(3,3),     intent(in) :: &
-        Mi                                                                                          !< Mandel stress
-      integer,                         intent(in) :: &
-        instance, &
-        of
-    end subroutine plastic_isotropic_LiAndItsTangent
 
 
     module subroutine plastic_isotropic_dotState(Mp,instance,of)
@@ -221,30 +99,135 @@ module constitutive
     end subroutine plastic_nonlocal_dotState
 
    
-    module subroutine plastic_dislotwin_dependentState(T,instance,of)
+    module subroutine source_damage_anisoBrittle_dotState(S, ipc, ip, el)
       integer, intent(in) :: &
-        instance, &
+        ipc, &                                                                                      !< component-ID of integration point
+        ip, &                                                                                       !< integration point
+        el                                                                                          !< element
+      real(pReal),  intent(in), dimension(3,3) :: &
+        S
+    end subroutine source_damage_anisoBrittle_dotState
+
+    module subroutine source_damage_anisoDuctile_dotState(ipc, ip, el)
+      integer, intent(in) :: &
+        ipc, &                                                                                      !< component-ID of integration point
+        ip, &                                                                                       !< integration point
+        el                                                                                          !< element
+    end subroutine source_damage_anisoDuctile_dotState
+
+    module subroutine source_damage_isoDuctile_dotState(ipc, ip, el)
+      integer, intent(in) :: &
+        ipc, &                                                                                      !< component-ID of integration point
+        ip, &                                                                                       !< integration point
+        el                                                                                          !< element
+    end subroutine source_damage_isoDuctile_dotState
+
+    module subroutine source_thermal_externalheat_dotState(phase, of)
+      integer, intent(in) :: &
+        phase, &
         of
+    end subroutine source_thermal_externalheat_dotState
+
+    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
+    end subroutine constitutive_damage_getRateAndItsTangents
+
+    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
-    end subroutine plastic_dislotwin_dependentState
+      real(pReal),  intent(in), dimension(:,:,:,:,:) :: &
+        S, &                                                                                        !< current 2nd Piola Kitchoff stress vector
+        Lp                                                                                          !< plastic velocity gradient
+      real(pReal), intent(inout) :: &
+        TDot, &
+        dTDot_dT
+    end subroutine constitutive_thermal_getRateAndItsTangents
 
-    module subroutine plastic_disloUCLA_dependentState(instance,of)
+    module function plastic_dislotwin_homogenizedC(ipc,ip,el) result(homogenizedC)
+      real(pReal), dimension(6,6) :: &
+        homogenizedC
+      integer,     intent(in) :: &
+        ipc, &                                                                                      !< component-ID of integration point
+        ip, &                                                                                       !< integration point
+        el                                                                                          !< element
+    end function plastic_dislotwin_homogenizedC
+
+    pure module function kinematics_thermal_expansion_initialStrain(homog,phase,offset) result(initialStrain)
+     integer, intent(in) :: &
+       phase, &
+       homog, &
+       offset
+     real(pReal), dimension(3,3) :: &
+       initialStrain
+    end function kinematics_thermal_expansion_initialStrain
+ 
+    module subroutine plastic_nonlocal_updateCompatibility(orientation,instance,i,e)
+      integer, intent(in) :: &
+        instance, &
+        i, &
+        e
+      type(rotation), dimension(1,discretization_nIP,discretization_nElem), intent(in) :: &
+        orientation                                                                                 !< crystal orientation
+    end subroutine plastic_nonlocal_updateCompatibility
+
+    module subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dMi,Mi,instance,of)
+      real(pReal), dimension(3,3),     intent(out) :: &
+        Li                                                                                          !< inleastic velocity gradient
+      real(pReal), dimension(3,3,3,3), intent(out)  :: &
+        dLi_dMi                                                                                     !< derivative of Li with respect to Mandel stress
+      real(pReal), dimension(3,3),     intent(in) :: &
+        Mi                                                                                          !< Mandel stress
       integer,                         intent(in) :: &
         instance, &
         of
-    end subroutine plastic_disloUCLA_dependentState
+    end subroutine plastic_isotropic_LiAndItsTangent
 
-    module subroutine plastic_nonlocal_dependentState(F, Fp, instance, of, ip, el)
+    module subroutine kinematics_cleavage_opening_LiAndItsTangent(Ld, dLd_dTstar, S, ipc, ip, el)
-      real(pReal), dimension(3,3), intent(in) :: &
-        F, &
-        Fp
       integer, intent(in) :: &
-        instance, &
+        ipc, &                                                                                      !< grain number
-        of, &
+        ip, &                                                                                       !< integration point number
-        ip, &
+        el                                                                                          !< element number
-        el
+      real(pReal),   intent(in),  dimension(3,3) :: &
-    end subroutine plastic_nonlocal_dependentState
+        S
+      real(pReal),   intent(out), dimension(3,3) :: &
+        Ld                                                                                          !< damage velocity gradient
+      real(pReal),   intent(out), dimension(3,3,3,3) :: &
+        dLd_dTstar                                                                                  !< derivative of Ld with respect to Tstar (4th-order tensor)
+    end subroutine kinematics_cleavage_opening_LiAndItsTangent
+
+    module subroutine kinematics_slipplane_opening_LiAndItsTangent(Ld, dLd_dTstar, S, ipc, ip, el)
+      integer, intent(in) :: &
+        ipc, &                                                                                      !< grain number
+        ip, &                                                                                       !< integration point number
+        el                                                                                          !< element number
+      real(pReal),   intent(in),  dimension(3,3) :: &
+        S
+      real(pReal),   intent(out), dimension(3,3) :: &
+        Ld                                                                                          !< damage velocity gradient
+      real(pReal),   intent(out), dimension(3,3,3,3) :: &
+        dLd_dTstar                                                                                  !< derivative of Ld with respect to Tstar (4th-order tensor)
+    end subroutine kinematics_slipplane_opening_LiAndItsTangent
+
+    module subroutine kinematics_thermal_expansion_LiAndItsTangent(Li, dLi_dTstar, ipc, ip, el)
+      integer, intent(in) :: &
+        ipc, &                                                                                      !< grain number
+        ip, &                                                                                       !< integration point number
+        el                                                                                          !< element number
+      real(pReal),   intent(out), dimension(3,3) :: &
+        Li                                                                                          !< thermal velocity gradient
+      real(pReal),   intent(out), dimension(3,3,3,3) :: &
+        dLi_dTstar                                                                                  !< derivative of Li with respect to Tstar (4th-order tensor defined to be zero)
+    end subroutine kinematics_thermal_expansion_LiAndItsTangent 
 
 
     module subroutine plastic_kinehardening_deltaState(Mp,instance,of)
@@ -265,195 +248,28 @@ module constitutive
         el
     end subroutine plastic_nonlocal_deltaState
 
-
+    module subroutine source_damage_isoBrittle_deltaState(C, Fe, ipc, ip, el)
-    module function plastic_dislotwin_homogenizedC(ipc,ip,el) result(homogenizedC)
-      real(pReal), dimension(6,6) :: &
-        homogenizedC
-      integer,     intent(in) :: &
-        ipc, &                                                                                      !< component-ID of integration point
-        ip, &                                                                                       !< integration point
-        el                                                                                          !< element
-    end function plastic_dislotwin_homogenizedC
-
-    module subroutine plastic_nonlocal_updateCompatibility(orientation,instance,i,e)
-      integer, intent(in) :: &
-        instance, &
-        i, &
-        e
-      type(rotation), dimension(1,discretization_nIP,discretization_nElem), intent(in) :: &
-        orientation                                                                                 !< crystal orientation
-    end subroutine plastic_nonlocal_updateCompatibility
-
-
-    module subroutine plastic_isotropic_results(instance,group)
-      integer,          intent(in) :: instance
-      character(len=*), intent(in) :: group
-    end subroutine plastic_isotropic_results
-
-    module subroutine plastic_phenopowerlaw_results(instance,group)
-      integer,          intent(in) :: instance
-      character(len=*), intent(in) :: group
-    end subroutine plastic_phenopowerlaw_results
-
-    module subroutine plastic_kinehardening_results(instance,group)
-      integer,          intent(in) :: instance
-      character(len=*), intent(in) :: group
-    end subroutine plastic_kinehardening_results
-
-    module subroutine plastic_dislotwin_results(instance,group)
-      integer,          intent(in) :: instance
-      character(len=*), intent(in) :: group
-    end subroutine plastic_dislotwin_results
-
-    module subroutine plastic_disloUCLA_results(instance,group)
-      integer,          intent(in) :: instance
-      character(len=*), intent(in) :: group
-    end subroutine plastic_disloUCLA_results
-
-    module subroutine plastic_nonlocal_results(instance,group)
-      integer,          intent(in) :: instance
-      character(len=*), intent(in) :: group
-    end subroutine plastic_nonlocal_results
-
-  end interface
-
-  public :: &
-    plastic_nonlocal_updateCompatibility, &
-    constitutive_init, &
-    constitutive_homogenizedC, &
-    constitutive_dependentState, &
-    constitutive_LpAndItsTangents, &
-    constitutive_LiAndItsTangents, &
-    constitutive_initialFi, &
-    constitutive_SandItsTangents, &
-    constitutive_collectDotState, &
-    constitutive_deltaState, &
-    constitutive_results
-
-contains
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief allocates arrays pointing to array of the various constitutive modules
-!--------------------------------------------------------------------------------------------------
-subroutine constitutive_init
-
-  integer :: &
-    ph, &                                                                                           !< counter in phase loop
-    s                                                                                               !< counter in source loop
-
-!--------------------------------------------------------------------------------------------------
-! initialized plasticity
-  if (any(phase_plasticity == PLASTICITY_NONE_ID))          call plastic_none_init
-  if (any(phase_plasticity == PLASTICITY_ISOTROPIC_ID))     call plastic_isotropic_init
-  if (any(phase_plasticity == PLASTICITY_PHENOPOWERLAW_ID)) call plastic_phenopowerlaw_init
-  if (any(phase_plasticity == PLASTICITY_KINEHARDENING_ID)) call plastic_kinehardening_init
-  if (any(phase_plasticity == PLASTICITY_DISLOTWIN_ID))     call plastic_dislotwin_init
-  if (any(phase_plasticity == PLASTICITY_DISLOUCLA_ID))     call plastic_disloucla_init
-  if (any(phase_plasticity == PLASTICITY_NONLOCAL_ID)) then
-    call plastic_nonlocal_init
-  else
-    call geometry_plastic_nonlocal_disable
-  endif
-!--------------------------------------------------------------------------------------------------
-! initialize source mechanisms
-  if (any(phase_source == SOURCE_thermal_dissipation_ID))     call source_thermal_dissipation_init
-  if (any(phase_source == SOURCE_thermal_externalheat_ID))    call source_thermal_externalheat_init
-  if (any(phase_source == SOURCE_damage_isoBrittle_ID))       call source_damage_isoBrittle_init
-  if (any(phase_source == SOURCE_damage_isoDuctile_ID))       call source_damage_isoDuctile_init
-  if (any(phase_source == SOURCE_damage_anisoBrittle_ID))     call source_damage_anisoBrittle_init
-  if (any(phase_source == SOURCE_damage_anisoDuctile_ID))     call source_damage_anisoDuctile_init
-
-!--------------------------------------------------------------------------------------------------
-! initialize kinematic mechanisms
-  if (any(phase_kinematics == KINEMATICS_cleavage_opening_ID))  call kinematics_cleavage_opening_init
-  if (any(phase_kinematics == KINEMATICS_slipplane_opening_ID)) call kinematics_slipplane_opening_init
-  if (any(phase_kinematics == KINEMATICS_thermal_expansion_ID)) call kinematics_thermal_expansion_init
-
-  write(6,'(/,a)')   ' <<<+-  constitutive init  -+>>>'; flush(6)
-
-  constitutive_source_maxSizeDotState = 0
-  PhaseLoop2:do ph = 1,material_Nphase
-!--------------------------------------------------------------------------------------------------
-! partition and initialize state
-    plasticState(ph)%partionedState0 = plasticState(ph)%state0
-    plasticState(ph)%state           = plasticState(ph)%partionedState0
-    forall(s = 1:phase_Nsources(ph))
-      sourceState(ph)%p(s)%partionedState0 = sourceState(ph)%p(s)%state0
-      sourceState(ph)%p(s)%state           = sourceState(ph)%p(s)%partionedState0
-    end forall
-!--------------------------------------------------------------------------------------------------
-! determine max size of source state
-    constitutive_source_maxSizeDotState   = max(constitutive_source_maxSizeDotState, &
-                                                maxval(sourceState(ph)%p%sizeDotState))
-  enddo PhaseLoop2
-  constitutive_plasticity_maxSizeDotState = maxval(plasticState%sizeDotState)
-
-end subroutine constitutive_init
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief returns the homogenize elasticity matrix
-!> ToDo: homogenizedC66 would be more consistent
-!--------------------------------------------------------------------------------------------------
-function constitutive_homogenizedC(ipc,ip,el)
-
-  real(pReal), dimension(6,6) :: constitutive_homogenizedC
-  integer, intent(in) :: &
-    ipc, &                                                                                          !< component-ID of integration point
-    ip, &                                                                                           !< integration point
-    el                                                                                              !< element
-
-  plasticityType: select case (phase_plasticity(material_phaseAt(ipc,el)))
-    case (PLASTICITY_DISLOTWIN_ID) plasticityType
-      constitutive_homogenizedC = plastic_dislotwin_homogenizedC(ipc,ip,el)
-    case default plasticityType
-      constitutive_homogenizedC = lattice_C66(1:6,1:6,material_phaseAt(ipc,el))
-  end select plasticityType
-
-end function constitutive_homogenizedC
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief calls microstructure function of the different constitutive models
-!--------------------------------------------------------------------------------------------------
-subroutine constitutive_dependentState(F, Fp, ipc, ip, el)
-
       integer, intent(in) :: &
         ipc, &                                                                                      !< component-ID of integration point
         ip, &                                                                                       !< integration point
         el                                                                                          !< element
       real(pReal),  intent(in), dimension(3,3) :: &
-    F, &                                                                                           !< elastic deformation gradient
+        Fe
-    Fp                                                                                              !< plastic deformation gradient
+      real(pReal),  intent(in), dimension(6,6) :: &
-  integer :: &
+        C
-    ho, &                                                                                           !< homogenization
+    end subroutine source_damage_isoBrittle_deltaState
-    tme, &                                                                                          !< thermal member position
-    instance, of
 
-  ho  = material_homogenizationAt(el)
+    module subroutine plastic_results
-  tme = thermalMapping(ho)%p(ip,el)
+    end subroutine plastic_results
-  of  = material_phasememberAt(ipc,ip,el)
-  instance = phase_plasticityInstance(material_phaseAt(ipc,el))
  
-  plasticityType: select case (phase_plasticity(material_phaseAt(ipc,el)))
+    module subroutine damage_results
-    case (PLASTICITY_DISLOTWIN_ID) plasticityType
+    end subroutine damage_results
-      call plastic_dislotwin_dependentState(temperature(ho)%p(tme),instance,of)
-    case (PLASTICITY_DISLOUCLA_ID) plasticityType
-      call plastic_disloUCLA_dependentState(instance,of)
-    case (PLASTICITY_NONLOCAL_ID) plasticityType
-      call plastic_nonlocal_dependentState (F,Fp,instance,of,ip,el)
-  end select plasticityType
 
-end subroutine constitutive_dependentState
+  end interface
 
+  interface constitutive_LpAndItsTangents
 
-!--------------------------------------------------------------------------------------------------
+    module subroutine constitutive_plastic_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, &
-!> @brief  contains the constitutive equation for calculating the velocity gradient
-! ToDo: Discuss whether it makes sense if crystallite handles the configuration conversion, i.e.
-! Mp in, dLp_dMp out
-!--------------------------------------------------------------------------------------------------
-subroutine constitutive_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, &
                                          S, Fi, ipc, ip, el)
       integer, intent(in) :: &
         ipc, &                                                                                      !< component-ID of integration point
@@ -467,56 +283,122 @@ subroutine constitutive_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, &
       real(pReal),   intent(out), dimension(3,3,3,3) :: &
         dLp_dS, &
         dLp_dFi                                                                                     !< derivative of Lp with respect to Fi
-  real(pReal), dimension(3,3,3,3) :: &
+    end subroutine constitutive_plastic_LpAndItsTangents
-    dLp_dMp                                                                                         !< derivative of Lp with respect to Mandel stress
-  real(pReal), dimension(3,3) :: &
-    Mp                                                                                              !< Mandel stress work conjugate with Lp
-  integer :: &
-    ho, &                                                                                           !< homogenization
-    tme                                                                                             !< thermal member position
-  integer :: &
-    i, j, instance, of
 
-  ho = material_homogenizationAt(el)
+  end interface constitutive_LpAndItsTangents
-  tme = thermalMapping(ho)%p(ip,el)
  
-  Mp = matmul(matmul(transpose(Fi),Fi),S)
+
-  of = material_phasememberAt(ipc,ip,el)
+  interface constitutive_dependentState
-  instance = phase_plasticityInstance(material_phaseAt(ipc,el))
+
+    module subroutine constitutive_plastic_dependentState(F, Fp, ipc, ip, el)
+      integer, intent(in) :: &
+        ipc, &                                                                                      !< component-ID of integration point
+        ip, &                                                                                       !< integration point
+        el                                                                                          !< element
+      real(pReal),   intent(in), dimension(3,3) :: &
+        F, &                                                                                        !< elastic deformation gradient
+        Fp                                                                                          !< plastic deformation gradient
+    end subroutine constitutive_plastic_dependentState 
+
+  end interface constitutive_dependentState
+
+
+  type :: tDebugOptions
+    logical :: &
+      basic, &
+      extensive, &
+      selective
+    integer :: &
+      element, &
+      ip, &
+      grain
+  end type tDebugOptions
+
+  type(tDebugOptions) :: debugConstitutive
+  
+  public :: &
+    constitutive_init, &
+    constitutive_homogenizedC, &
+    constitutive_LpAndItsTangents, &
+    constitutive_dependentState, &
+    constitutive_LiAndItsTangents, &
+    constitutive_initialFi, &
+    constitutive_SandItsTangents, &
+    constitutive_collectDotState, &
+    constitutive_deltaState, &
+    plastic_nonlocal_updateCompatibility, &
+    constitutive_damage_getRateAndItsTangents, &
+    constitutive_thermal_getRateAndItsTangents, &
+    constitutive_results
+
+contains
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Initialze constitutive models for individual physics 
+!--------------------------------------------------------------------------------------------------
+subroutine constitutive_init
+
+  integer :: &
+    ph, &                                                                                           !< counter in phase loop
+    s                                                                                               !< counter in source loop
+  class (tNode), pointer :: &
+    debug_constitutive
+
+  debug_constitutive => debug_root%get('constitutive', defaultVal=emptyList)
+  debugConstitutive%basic      =  debug_constitutive%contains('basic') 
+  debugConstitutive%extensive  =  debug_constitutive%contains('extensive') 
+  debugConstitutive%selective  =  debug_constitutive%contains('selective')
+  debugConstitutive%element    =  debug_root%get_asInt('element',defaultVal = 1) 
+  debugConstitutive%ip         =  debug_root%get_asInt('integrationpoint',defaultVal = 1) 
+  debugConstitutive%grain      =  debug_root%get_asInt('grain',defaultVal = 1)
+
+
+  call plastic_init
+  call damage_init
+  call thermal_init
+
+  write(6,'(/,a)')   ' <<<+-  constitutive init  -+>>>'; flush(6)
+
+  constitutive_source_maxSizeDotState = 0
+  PhaseLoop2:do ph = 1,material_Nphase
+!--------------------------------------------------------------------------------------------------
+! partition and initialize state
+    plasticState(ph)%partionedState0 = plasticState(ph)%state0
+    plasticState(ph)%state           = plasticState(ph)%partionedState0
+    forall(s = 1:phase_Nsources(ph))
+      sourceState(ph)%p(s)%partionedState0 = sourceState(ph)%p(s)%state0
+      sourceState(ph)%p(s)%state           = sourceState(ph)%p(s)%partionedState0
+    end forall
+
+    constitutive_source_maxSizeDotState   = max(constitutive_source_maxSizeDotState, &
+                                                maxval(sourceState(ph)%p%sizeDotState))
+  enddo PhaseLoop2
+  constitutive_plasticity_maxSizeDotState = maxval(plasticState%sizeDotState)
+
+end subroutine constitutive_init
+
+!--------------------------------------------------------------------------------------------------
+!> @brief returns the homogenize elasticity matrix
+!> ToDo: homogenizedC66 would be more consistent
+!--------------------------------------------------------------------------------------------------
+function constitutive_homogenizedC(ipc,ip,el)
+
+  real(pReal), dimension(6,6) :: &
+    constitutive_homogenizedC
+  integer,      intent(in)     :: &
+    ipc, &                                                                                          !< component-ID of integration point
+    ip, &                                                                                           !< integration point
+    el                                                                                              !< element
 
   plasticityType: select case (phase_plasticity(material_phaseAt(ipc,el)))
-
-    case (PLASTICITY_NONE_ID) plasticityType
-      Lp = 0.0_pReal
-      dLp_dMp = 0.0_pReal
-
-    case (PLASTICITY_ISOTROPIC_ID) plasticityType
-      call plastic_isotropic_LpAndItsTangent   (Lp,dLp_dMp,Mp,instance,of)
-
-    case (PLASTICITY_PHENOPOWERLAW_ID) plasticityType
-      call plastic_phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
-
-    case (PLASTICITY_KINEHARDENING_ID) plasticityType
-      call plastic_kinehardening_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
-
-    case (PLASTICITY_NONLOCAL_ID) plasticityType
-      call plastic_nonlocal_LpAndItsTangent     (Lp,dLp_dMp,Mp, temperature(ho)%p(tme),instance,of,ip,el)
-
     case (PLASTICITY_DISLOTWIN_ID) plasticityType
-      call plastic_dislotwin_LpAndItsTangent    (Lp,dLp_dMp,Mp,temperature(ho)%p(tme),instance,of)
+     constitutive_homogenizedC = plastic_dislotwin_homogenizedC(ipc,ip,el)
-
+    case default plasticityType
-    case (PLASTICITY_DISLOUCLA_ID) plasticityType
+     constitutive_homogenizedC = lattice_C66(1:6,1:6,material_phaseAt(ipc,el))
-      call plastic_disloucla_LpAndItsTangent    (Lp,dLp_dMp,Mp,temperature(ho)%p(tme),instance,of)
-
   end select plasticityType
 
-  do i=1,3; do j=1,3
+end function constitutive_homogenizedC
-    dLp_dFi(i,j,1:3,1:3) = matmul(matmul(Fi,S),transpose(dLp_dMp(i,j,1:3,1:3))) + &
-                           matmul(matmul(Fi,dLp_dMp(i,j,1:3,1:3)),S)
-    dLp_dS(i,j,1:3,1:3)  = matmul(matmul(transpose(Fi),Fi),dLp_dMp(i,j,1:3,1:3))                     ! ToDo: @PS: why not:   dLp_dMp:(FiT Fi)
-  enddo; enddo
-
-end subroutine constitutive_LpAndItsTangents
 
 
 !--------------------------------------------------------------------------------------------------
@@ -769,7 +651,7 @@ function constitutive_collectDotState(S, FArray, Fi, FpArray, subdt, ipc, ip, el
     sourceType: select case (phase_source(i,phase))
 
       case (SOURCE_damage_anisoBrittle_ID) sourceType
-        call source_damage_anisoBrittle_dotState (S, ipc, ip, el) !< correct stress?
+        call source_damage_anisoBrittle_dotState (S, ipc, ip, el) ! correct stress?
 
       case (SOURCE_damage_isoDuctile_ID) sourceType
         call source_damage_isoDuctile_dotState   (   ipc, ip, el)
@@ -872,37 +754,8 @@ end function constitutive_deltaState
 !--------------------------------------------------------------------------------------------------
 subroutine constitutive_results
 
-  integer :: p
+  call plastic_results
-  character(len=pStringLen) :: group
+  call damage_results
-  do p=1,size(config_name_phase)
-    group = trim('current/constituent')//'/'//trim(config_name_phase(p))
-    call results_closeGroup(results_addGroup(group))
-
-    group = trim(group)//'/plastic'
-
-    call results_closeGroup(results_addGroup(group))
-    select case(phase_plasticity(p))
-
-      case(PLASTICITY_ISOTROPIC_ID)
-        call plastic_isotropic_results(phase_plasticityInstance(p),group)
-
-      case(PLASTICITY_PHENOPOWERLAW_ID)
-        call plastic_phenopowerlaw_results(phase_plasticityInstance(p),group)
-
-      case(PLASTICITY_KINEHARDENING_ID)
-        call plastic_kinehardening_results(phase_plasticityInstance(p),group)
-
-      case(PLASTICITY_DISLOTWIN_ID)
-        call plastic_dislotwin_results(phase_plasticityInstance(p),group)
-
-      case(PLASTICITY_DISLOUCLA_ID)
-        call plastic_disloUCLA_results(phase_plasticityInstance(p),group)
-
-      case(PLASTICITY_NONLOCAL_ID)
-        call plastic_nonlocal_results(phase_plasticityInstance(p),group)
-    end select
-
-  enddo
 
 end subroutine constitutive_results
 

src/constitutive_damage.f90

@@ -0,0 +1,202 @@
+!----------------------------------------------------------------------------------------------------
+!> @brief internal microstructure state for all damage sources and kinematics constitutive models  
+!----------------------------------------------------------------------------------------------------
+submodule(constitutive) constitutive_damage
+
+  interface
+
+  module subroutine source_damage_anisoBrittle_init
+  end subroutine source_damage_anisoBrittle_init 
+
+  module subroutine source_damage_anisoDuctile_init
+  end subroutine source_damage_anisoDuctile_init
+
+  module subroutine source_damage_isoBrittle_init
+  end subroutine source_damage_isoBrittle_init
+
+  module subroutine source_damage_isoDuctile_init
+  end subroutine source_damage_isoDuctile_init   
+
+  module subroutine kinematics_cleavage_opening_init
+  end subroutine kinematics_cleavage_opening_init
+
+  module subroutine kinematics_slipplane_opening_init
+  end subroutine 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
+
+! initialize source mechanisms
+  if (any(phase_source == SOURCE_damage_isoBrittle_ID))         call source_damage_isoBrittle_init
+  if (any(phase_source == SOURCE_damage_isoDuctile_ID))         call source_damage_isoDuctile_init
+  if (any(phase_source == SOURCE_damage_anisoBrittle_ID))       call source_damage_anisoBrittle_init
+  if (any(phase_source == SOURCE_damage_anisoDuctile_ID))       call source_damage_anisoDuctile_init
+
+!--------------------------------------------------------------------------------------------------
+! initialize kinematic mechanisms
+  if (any(phase_kinematics == KINEMATICS_cleavage_opening_ID))  call kinematics_cleavage_opening_init
+  if (any(phase_kinematics == KINEMATICS_slipplane_opening_ID)) call kinematics_slipplane_opening_init
+
+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_Ngrains(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 resultsvto HDF5 output file
+!----------------------------------------------------------------------------------------------
+module subroutine damage_results
+
+  integer :: p,i
+  character(len=pStringLen) :: group
+
+  do p = 1, size(config_name_phase)
+    sourceLoop: do i = 1, phase_Nsources(p)
+    group = trim('current/constituent')//'/'//trim(config_name_phase(p))
+    group = trim(group)//'/sources'
+    call results_closeGroup(results_addGroup(group))
+
+      sourceType: select case (phase_source(i,p))
+
+        case (SOURCE_damage_anisoBrittle_ID) sourceType
+          call source_damage_anisoBrittle_results(p,group)
+        case (SOURCE_damage_anisoDuctile_ID) sourceType
+          call source_damage_anisoDuctile_results(p,group)
+        case (SOURCE_damage_isoBrittle_ID) sourceType
+          call source_damage_isoBrittle_results(p,group)
+        case (SOURCE_damage_isoDuctile_ID) sourceType
+          call source_damage_isoDuctile_results(p,group)
+      end select sourceType
+
+    enddo SourceLoop
+  enddo
+
+end subroutine damage_results
+
+
+end submodule constitutive_damage

src/constitutive_plastic.f90

@@ -0,0 +1,348 @@
+!----------------------------------------------------------------------------------------------------
+!> @brief internal microstructure state for all plasticity constitutive models  
+!----------------------------------------------------------------------------------------------------
+submodule(constitutive) constitutive_plastic
+
+  interface
+
+    module subroutine plastic_none_init
+    end subroutine plastic_none_init
+
+    module subroutine plastic_isotropic_init
+    end subroutine plastic_isotropic_init
+
+    module subroutine plastic_phenopowerlaw_init
+    end subroutine plastic_phenopowerlaw_init
+
+    module subroutine plastic_kinehardening_init
+    end subroutine plastic_kinehardening_init
+
+    module subroutine plastic_dislotwin_init
+    end subroutine plastic_dislotwin_init
+
+    module subroutine plastic_disloUCLA_init
+    end subroutine plastic_disloUCLA_init
+
+    module subroutine plastic_nonlocal_init
+    end subroutine plastic_nonlocal_init
+
+
+    module subroutine plastic_isotropic_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
+      real(pReal), dimension(3,3),     intent(out) :: &
+        Lp                                                                                          !< plastic velocity gradient
+      real(pReal), dimension(3,3,3,3), intent(out) :: &
+        dLp_dMp                                                                                     !< derivative of Lp with respect to the Mandel stress
+
+      real(pReal), dimension(3,3),     intent(in) :: &
+        Mp                                                                                          !< Mandel stress
+      integer,                         intent(in) :: &
+        instance, &
+        of
+    end subroutine plastic_isotropic_LpAndItsTangent
+
+    pure module subroutine plastic_phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
+      real(pReal), dimension(3,3),     intent(out) :: &
+        Lp                                                                                          !< plastic velocity gradient
+      real(pReal), dimension(3,3,3,3), intent(out) :: &
+        dLp_dMp                                                                                     !< derivative of Lp with respect to the Mandel stress
+      real(pReal), dimension(3,3),     intent(in) :: &
+        Mp                                                                                          !< Mandel stress
+      integer,                         intent(in) :: &
+        instance, &
+        of
+    end subroutine plastic_phenopowerlaw_LpAndItsTangent
+
+    pure module subroutine plastic_kinehardening_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
+      real(pReal), dimension(3,3),     intent(out) :: &
+        Lp                                                                                          !< plastic velocity gradient
+      real(pReal), dimension(3,3,3,3), intent(out) :: &
+        dLp_dMp                                                                                     !< derivative of Lp with respect to the Mandel stress
+
+      real(pReal), dimension(3,3),     intent(in) :: &
+        Mp                                                                                          !< Mandel stress
+      integer,                         intent(in) :: &
+        instance, &
+        of
+    end subroutine plastic_kinehardening_LpAndItsTangent
+
+    module subroutine plastic_dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,instance,of)
+      real(pReal), dimension(3,3),     intent(out) :: &
+        Lp                                                                                          !< plastic velocity gradient
+      real(pReal), dimension(3,3,3,3), intent(out) :: &
+        dLp_dMp                                                                                     !< derivative of Lp with respect to the Mandel stress
+
+      real(pReal), dimension(3,3),     intent(in) :: &
+        Mp                                                                                          !< Mandel stress
+      real(pReal),                     intent(in) :: &
+        T
+      integer,                         intent(in) :: &
+        instance, &
+        of
+    end subroutine plastic_dislotwin_LpAndItsTangent
+
+    pure module subroutine plastic_disloUCLA_LpAndItsTangent(Lp,dLp_dMp,Mp,T,instance,of)
+      real(pReal), dimension(3,3),     intent(out) :: &
+        Lp                                                                                          !< plastic velocity gradient
+      real(pReal), dimension(3,3,3,3), intent(out) :: &
+        dLp_dMp                                                                                     !< derivative of Lp with respect to the Mandel stress
+
+      real(pReal), dimension(3,3),     intent(in) :: &
+        Mp                                                                                          !< Mandel stress
+      real(pReal),                     intent(in) :: &
+        T
+      integer,                         intent(in) :: &
+        instance, &
+        of
+    end subroutine plastic_disloUCLA_LpAndItsTangent
+
+    module subroutine plastic_nonlocal_LpAndItsTangent(Lp,dLp_dMp, &
+                                                       Mp,Temperature,instance,of,ip,el)
+      real(pReal), dimension(3,3),     intent(out) :: &
+        Lp                                                                                          !< plastic velocity gradient
+      real(pReal), dimension(3,3,3,3), intent(out) :: &
+        dLp_dMp                                                                                     !< derivative of Lp with respect to the Mandel stress
+
+      real(pReal), dimension(3,3),     intent(in) :: &
+        Mp                                                                                          !< Mandel stress
+      real(pReal),                     intent(in) :: &
+        Temperature
+      integer,                         intent(in) :: &
+        instance, &
+        of, &
+        ip, &                                                                                       !< current integration point
+        el                                                                                          !< current element number
+    end subroutine plastic_nonlocal_LpAndItsTangent
+
+
+    module subroutine plastic_dislotwin_dependentState(T,instance,of)
+      integer,       intent(in) :: &
+        instance, &
+        of
+      real(pReal),   intent(in) :: &
+        T
+    end subroutine plastic_dislotwin_dependentState
+
+    module subroutine plastic_disloUCLA_dependentState(instance,of)
+      integer,       intent(in) :: &
+        instance, &
+        of
+    end subroutine plastic_disloUCLA_dependentState
+
+    module subroutine plastic_nonlocal_dependentState(F, Fp, instance, of, ip, el)
+      real(pReal), dimension(3,3), intent(in) :: &
+        F, &                                                                                        !< deformation gradient
+        Fp                                                                                          !< plastic deformation gradient
+      integer, intent(in) :: &
+        instance, &
+        of, &
+        ip, &                                                                                       !< current integration point
+        el                                                                                          !< current element number
+    end subroutine plastic_nonlocal_dependentState
+
+    module subroutine plastic_isotropic_results(instance,group)
+      integer,          intent(in) :: instance
+      character(len=*), intent(in) :: group
+    end subroutine plastic_isotropic_results
+
+    module subroutine plastic_phenopowerlaw_results(instance,group)
+      integer,          intent(in) :: instance
+      character(len=*), intent(in) :: group
+    end subroutine plastic_phenopowerlaw_results
+
+    module subroutine plastic_kinehardening_results(instance,group)
+      integer,          intent(in) :: instance
+      character(len=*), intent(in) :: group
+    end subroutine plastic_kinehardening_results
+
+    module subroutine plastic_dislotwin_results(instance,group)
+      integer,          intent(in) :: instance
+      character(len=*), intent(in) :: group
+    end subroutine plastic_dislotwin_results
+
+    module subroutine plastic_disloUCLA_results(instance,group)
+      integer,          intent(in) :: instance
+      character(len=*), intent(in) :: group
+    end subroutine plastic_disloUCLA_results
+
+    module subroutine plastic_nonlocal_results(instance,group)
+      integer,          intent(in) :: instance
+      character(len=*), intent(in) :: group
+    end subroutine plastic_nonlocal_results
+
+
+  end interface
+
+
+contains
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Initialize constitutive models for plasticity
+!--------------------------------------------------------------------------------------------------
+module subroutine plastic_init
+
+  if (any(phase_plasticity == PLASTICITY_NONE_ID))          call plastic_none_init
+  if (any(phase_plasticity == PLASTICITY_ISOTROPIC_ID))     call plastic_isotropic_init
+  if (any(phase_plasticity == PLASTICITY_PHENOPOWERLAW_ID)) call plastic_phenopowerlaw_init
+  if (any(phase_plasticity == PLASTICITY_KINEHARDENING_ID)) call plastic_kinehardening_init
+  if (any(phase_plasticity == PLASTICITY_DISLOTWIN_ID))     call plastic_dislotwin_init
+  if (any(phase_plasticity == PLASTICITY_DISLOUCLA_ID))     call plastic_disloucla_init
+  if (any(phase_plasticity == PLASTICITY_NONLOCAL_ID)) then
+    call plastic_nonlocal_init
+  else
+    call geometry_plastic_nonlocal_disable
+  endif
+
+end subroutine plastic_init
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief calls microstructure function of the different plasticity constitutive models
+!--------------------------------------------------------------------------------------------------
+module subroutine constitutive_plastic_dependentState(F, Fp, ipc, ip, el)
+
+  integer, intent(in) :: &
+    ipc, &                                                                                          !< component-ID of integration point
+    ip, &                                                                                           !< integration point
+    el                                                                                              !< element
+  real(pReal),   intent(in), dimension(3,3) :: &
+    F, &                                                                                            !< elastic deformation gradient
+    Fp                                                                                              !< plastic deformation gradient
+
+  integer :: &
+    ho, &                                                                                           !< homogenization
+    tme, &                                                                                          !< thermal member position
+    instance, of
+
+  ho  = material_homogenizationAt(el)
+  tme = thermalMapping(ho)%p(ip,el)
+  of  = material_phasememberAt(ipc,ip,el)
+  instance = phase_plasticityInstance(material_phaseAt(ipc,el))
+
+  plasticityType: select case (phase_plasticity(material_phaseAt(ipc,el)))
+    case (PLASTICITY_DISLOTWIN_ID) plasticityType
+      call plastic_dislotwin_dependentState(temperature(ho)%p(tme),instance,of)
+    case (PLASTICITY_DISLOUCLA_ID) plasticityType
+      call plastic_disloUCLA_dependentState(instance,of)
+    case (PLASTICITY_NONLOCAL_ID) plasticityType
+      call plastic_nonlocal_dependentState (F,Fp,instance,of,ip,el)
+  end select plasticityType
+
+end subroutine constitutive_plastic_dependentState
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief  contains the constitutive equation for calculating the velocity gradient
+! ToDo: Discuss whether it makes sense if crystallite handles the configuration conversion, i.e.
+! Mp in, dLp_dMp out
+!--------------------------------------------------------------------------------------------------
+module subroutine constitutive_plastic_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, &
+                                     S, Fi, ipc, ip, el)
+  integer, intent(in) :: &
+    ipc, &                                                                                          !< component-ID of integration point
+    ip, &                                                                                           !< integration point
+    el                                                                                              !< element
+  real(pReal),   intent(in),  dimension(3,3) :: &
+    S, &                                                                                            !< 2nd Piola-Kirchhoff stress
+    Fi                                                                                              !< intermediate deformation gradient
+  real(pReal),   intent(out), dimension(3,3) :: &
+    Lp                                                                                              !< plastic velocity gradient
+  real(pReal),   intent(out), dimension(3,3,3,3) :: &
+    dLp_dS, &
+    dLp_dFi                                                                                         !< derivative of Lp with respect to Fi
+
+  real(pReal), dimension(3,3,3,3) :: &
+    dLp_dMp                                                                                         !< derivative of Lp with respect to Mandel stress
+  real(pReal), dimension(3,3) :: &
+    Mp                                                                                              !< Mandel stress work conjugate with Lp
+  integer :: &
+    ho, &                                                                                           !< homogenization
+    tme                                                                                             !< thermal member position
+  integer :: &
+    i, j, instance, of
+
+  ho = material_homogenizationAt(el)
+  tme = thermalMapping(ho)%p(ip,el)
+
+  Mp = matmul(matmul(transpose(Fi),Fi),S)
+  of = material_phasememberAt(ipc,ip,el)
+  instance = phase_plasticityInstance(material_phaseAt(ipc,el))
+
+  plasticityType: select case (phase_plasticity(material_phaseAt(ipc,el)))
+
+    case (PLASTICITY_NONE_ID) plasticityType
+      Lp = 0.0_pReal
+      dLp_dMp = 0.0_pReal
+
+    case (PLASTICITY_ISOTROPIC_ID) plasticityType
+      call plastic_isotropic_LpAndItsTangent   (Lp,dLp_dMp,Mp,instance,of)
+
+    case (PLASTICITY_PHENOPOWERLAW_ID) plasticityType
+      call plastic_phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
+
+    case (PLASTICITY_KINEHARDENING_ID) plasticityType
+      call plastic_kinehardening_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
+
+    case (PLASTICITY_NONLOCAL_ID) plasticityType
+      call plastic_nonlocal_LpAndItsTangent     (Lp,dLp_dMp,Mp, temperature(ho)%p(tme),instance,of,ip,el)
+
+    case (PLASTICITY_DISLOTWIN_ID) plasticityType
+      call plastic_dislotwin_LpAndItsTangent    (Lp,dLp_dMp,Mp,temperature(ho)%p(tme),instance,of)
+
+    case (PLASTICITY_DISLOUCLA_ID) plasticityType
+      call plastic_disloucla_LpAndItsTangent    (Lp,dLp_dMp,Mp,temperature(ho)%p(tme),instance,of)
+
+  end select plasticityType
+
+  do i=1,3; do j=1,3
+    dLp_dFi(i,j,1:3,1:3) = matmul(matmul(Fi,S),transpose(dLp_dMp(i,j,1:3,1:3))) + &
+                           matmul(matmul(Fi,dLp_dMp(i,j,1:3,1:3)),S)
+    dLp_dS(i,j,1:3,1:3)  = matmul(matmul(transpose(Fi),Fi),dLp_dMp(i,j,1:3,1:3))                     ! ToDo: @PS: why not:   dLp_dMp:(FiT Fi)
+  enddo; enddo
+
+end subroutine constitutive_plastic_LpAndItsTangents
+
+
+!--------------------------------------------------------------------------------------------
+!> @brief writes plasticity constitutive results to HDF5 output file
+!-------------------------------------------------------------------------------------------- 
+module subroutine plastic_results
+
+  integer :: p
+  character(len=pStringLen) :: group
+
+  plasticityLoop:  do p=1,size(config_name_phase)
+    group = trim('current/constituent')//'/'//trim(config_name_phase(p))
+    call results_closeGroup(results_addGroup(group))
+
+    group = trim(group)//'/plastic'
+
+    call results_closeGroup(results_addGroup(group))
+    select case(phase_plasticity(p))
+
+      case(PLASTICITY_ISOTROPIC_ID)
+        call plastic_isotropic_results(phase_plasticityInstance(p),group)
+
+      case(PLASTICITY_PHENOPOWERLAW_ID)
+        call plastic_phenopowerlaw_results(phase_plasticityInstance(p),group)
+
+      case(PLASTICITY_KINEHARDENING_ID)
+        call plastic_kinehardening_results(phase_plasticityInstance(p),group)
+
+      case(PLASTICITY_DISLOTWIN_ID)
+        call plastic_dislotwin_results(phase_plasticityInstance(p),group)
+
+      case(PLASTICITY_DISLOUCLA_ID)
+        call plastic_disloUCLA_results(phase_plasticityInstance(p),group)
+
+      case(PLASTICITY_NONLOCAL_ID)
+        call plastic_nonlocal_results(phase_plasticityInstance(p),group)
+    end select
+
+  enddo plasticityLoop
+
+end subroutine plastic_results
+
+
+end submodule constitutive_plastic
+

src/constitutive_plastic_disloUCLA.f90

@@ -5,7 +5,7 @@
 !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
 !> @brief crystal plasticity model for bcc metals, especially Tungsten
 !--------------------------------------------------------------------------------------------------
-submodule(constitutive) plastic_disloUCLA
+submodule(constitutive:constitutive_plastic) plastic_disloUCLA
 
   real(pReal), parameter :: &
     kB = 1.38e-23_pReal                                                                             !< Boltzmann constant in J/Kelvin
@@ -91,14 +91,13 @@ module subroutine plastic_disloUCLA_init
   character(len=pStringLen) :: &
     extmsg = ''
 
-  write(6,'(/,a)') ' <<<+-  plastic_'//PLASTICITY_DISLOUCLA_LABEL//' init  -+>>>'; flush(6)
+  write(6,'(/,a)') ' <<<+-  plastic_'//PLASTICITY_DISLOUCLA_LABEL//' init  -+>>>'
 
   write(6,'(/,a)') ' Cereceda et al., International Journal of Plasticity 78:242–256, 2016'
   write(6,'(a)')   ' https://dx.doi.org/10.1016/j.ijplas.2015.09.002'
 
   Ninstance = count(phase_plasticity == PLASTICITY_DISLOUCLA_ID)
-  if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
+  write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
-    write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
 
   allocate(param(Ninstance))
   allocate(state(Ninstance))

src/constitutive_plastic_dislotwin.f90

@@ -7,7 +7,7 @@
 !> @brief material subroutine incoprorating dislocation and twinning physics
 !> @details to be done
 !--------------------------------------------------------------------------------------------------
-submodule(constitutive) plastic_dislotwin
+submodule(constitutive:constitutive_plastic) plastic_dislotwin
 
   real(pReal), parameter :: &
     kB = 1.38e-23_pReal                                                                             !< Boltzmann constant in J/Kelvin
@@ -138,7 +138,7 @@ module subroutine plastic_dislotwin_init
   character(len=pStringLen) :: &
     extmsg = ''
 
-  write(6,'(/,a)') ' <<<+-  constitutive_'//PLASTICITY_DISLOTWIN_LABEL//' init  -+>>>'; flush(6)
+  write(6,'(/,a)') ' <<<+-  constitutive_'//PLASTICITY_DISLOTWIN_LABEL//' init  -+>>>'
 
   write(6,'(/,a)') ' Ma and Roters, Acta Materialia 52(12):3603–3612, 2004'
   write(6,'(a)')   ' https://doi.org/10.1016/j.actamat.2004.04.012'
@@ -150,9 +150,7 @@ module subroutine plastic_dislotwin_init
   write(6,'(a,/)') ' https://doi.org/10.1016/j.actamat.2016.07.032'
 
   Ninstance = count(phase_plasticity == PLASTICITY_DISLOTWIN_ID)
-
+  write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
-  if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
-    write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
 
   allocate(param(Ninstance))
   allocate(state(Ninstance))
@@ -590,7 +588,7 @@ module subroutine plastic_dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,instance,of)
   shearBandingContribution: if(dNeq0(prm%sbVelocity)) then
 
     BoltzmannRatio = prm%E_sb/(kB*T)
-    call math_eigh33(Mp,eigValues,eigVectors)                                                       ! is Mp symmetric by design?
+    call math_eigh33(eigValues,eigVectors,Mp)                                                       ! is Mp symmetric by design?
 
     do i = 1,6
       P_sb = 0.5_pReal * math_outer(matmul(eigVectors,sb_sComposition(1:3,i)),&

src/constitutive_plastic_isotropic.f90

@@ -7,7 +7,7 @@
 !! resolving the stress on the slip systems. Will give the response of phenopowerlaw for an
 !! untextured polycrystal
 !--------------------------------------------------------------------------------------------------
-submodule(constitutive) plastic_isotropic
+submodule(constitutive:constitutive_plastic) plastic_isotropic
 
   type :: tParameters
     real(pReal) :: &
@@ -61,14 +61,13 @@ module subroutine plastic_isotropic_init
   character(len=pStringLen) :: &
     extmsg = ''
 
-  write(6,'(/,a)') ' <<<+-  plastic_'//PLASTICITY_ISOTROPIC_LABEL//' init  -+>>>'; flush(6)
+  write(6,'(/,a)') ' <<<+-  plastic_'//PLASTICITY_ISOTROPIC_LABEL//' init  -+>>>'
 
   write(6,'(/,a)') ' Maiti and Eisenlohr, Scripta Materialia 145:37–40, 2018'
   write(6,'(a)')   ' https://doi.org/10.1016/j.scriptamat.2017.09.047'
 
   Ninstance = count(phase_plasticity == PLASTICITY_ISOTROPIC_ID)
-  if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
+  write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
-    write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
 
   allocate(param(Ninstance))
   allocate(state(Ninstance))
@@ -84,8 +83,8 @@ module subroutine plastic_isotropic_init
     prm%output = config%getStrings('(output)',defaultVal=emptyStringArray)
 
 #ifdef DEBUG
-    if  (p==material_phaseAt(debug_g,debug_e)) &
+    if  (p==material_phaseAt(debugConstitutive%grain,debugConstitutive%element)) &
-      prm%of_debug = material_phasememberAt(debug_g,debug_i,debug_e)
+      prm%of_debug = material_phasememberAt(debugConstitutive%grain,debugConstitutive%ip,debugConstitutive%element)
 #endif
 
     xi_0            = config%getFloat('tau0')
@@ -183,8 +182,7 @@ module subroutine plastic_isotropic_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
 
     Lp = dot_gamma/prm%M * Mp_dev/norm_Mp_dev
 #ifdef DEBUG
-    if (iand(debug_level(debug_constitutive), debug_levelExtensive) /= 0 &
+    if (debugConstitutive%extensive .and. (of == prm%of_debug .or. .not. debugConstitutive%selective)) then
-        .and. (of == prm%of_debug .or. .not. iand(debug_level(debug_constitutive),debug_levelSelective) /= 0)) then
       write(6,'(/,a,/,3(12x,3(f12.4,1x)/))') '<< CONST isotropic >> Tstar (dev) / MPa', &
                                        transpose(Mp_dev)*1.0e-6_pReal
       write(6,'(/,a,/,f12.5)') '<< CONST isotropic >> norm Tstar / MPa', norm_Mp_dev*1.0e-6_pReal
@@ -239,8 +237,7 @@ module subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dMi,Mi,instance,of)
        * tr * abs(tr)**(prm%n-1.0_pReal)
 
 #ifdef DEBUG
-    if (iand(debug_level(debug_constitutive), debug_levelExtensive) /= 0 &
+    if (debugConstitutive%extensive .and. (of == prm%of_debug .or. .not. debugConstitutive%selective)) then
-        .and. (of == prm%of_debug .or. .not. iand(debug_level(debug_constitutive),debug_levelSelective) /= 0)) then
       write(6,'(/,a,/,f12.5)') '<< CONST isotropic >> pressure / MPa', tr/3.0_pReal*1.0e-6_pReal
       write(6,'(/,a,/,f12.5)') '<< CONST isotropic >> gdot', prm%dot_gamma_0 * (3.0_pReal*prm%M*stt%xi(of))**(-prm%n) &
                                                            * tr * abs(tr)**(prm%n-1.0_pReal)

src/constitutive_plastic_kinehardening.f90

@@ -5,7 +5,7 @@
 !> @brief  Phenomenological crystal plasticity using a power law formulation for the shear rates
 !! and a Voce-type kinematic hardening rule
 !--------------------------------------------------------------------------------------------------
-submodule(constitutive) plastic_kinehardening
+submodule(constitutive:constitutive_plastic) plastic_kinehardening
 
   type :: tParameters
     real(pReal) :: &
@@ -74,11 +74,10 @@ module subroutine plastic_kinehardening_init
   character(len=pStringLen) :: &
     extmsg = ''
 
-  write(6,'(/,a)') ' <<<+-  plastic_'//PLASTICITY_KINEHARDENING_LABEL//' init  -+>>>'; flush(6)
+  write(6,'(/,a)') ' <<<+-  plastic_'//PLASTICITY_KINEHARDENING_LABEL//' init  -+>>>'
 
   Ninstance = count(phase_plasticity == PLASTICITY_KINEHARDENING_ID)
-  if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
+  write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
-    write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
 
   allocate(param(Ninstance))
   allocate(state(Ninstance))
@@ -96,8 +95,8 @@ module subroutine plastic_kinehardening_init
     prm%output = config%getStrings('(output)',defaultVal=emptyStringArray)
 
 #ifdef DEBUG
-    if  (p==material_phaseAt(debug_g,debug_e)) then
+    if  (p==material_phaseAt(debugConstitutive%grain,debugConstitutive%element)) then
-      prm%of_debug = material_phasememberAt(debug_g,debug_i,debug_e)
+      prm%of_debug = material_phasememberAt(debugConstitutive%grain,debugConstitutive%ip,debugConstitutive%element)
     endif
 #endif
 
@@ -328,9 +327,8 @@ module subroutine plastic_kinehardening_deltaState(Mp,instance,of)
                 dEq0(gdot_pos+gdot_neg,1e-10_pReal))                                                ! current sense of shear direction
 
 #ifdef DEBUG
-  if (iand(debug_level(debug_constitutive), debug_levelExtensive) /= 0 &
+  if (debugConstitutive%extensive &
-             .and. (of == prm%of_debug &
+             .and. (of == prm%of_debug  .or. .not. debugConstitutive%selective)) then
-                    .or. .not. iand(debug_level(debug_constitutive),debug_levelSelective) /= 0)) then
     write(6,'(a)') '======= kinehardening delta state ======='
     write(6,*) sense,state(instance)%sense(:,of)
   endif

src/constitutive_plastic_none.f90

@@ -4,7 +4,7 @@
 !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
 !> @brief Dummy plasticity for purely elastic material
 !--------------------------------------------------------------------------------------------------
-submodule(constitutive) plastic_none
+submodule(constitutive:constitutive_plastic) plastic_none
 
 contains
 
@@ -19,11 +19,10 @@ module subroutine plastic_none_init
     p, &
     NipcMyPhase
 
-  write(6,'(/,a)') ' <<<+-  plastic_'//PLASTICITY_NONE_LABEL//' init  -+>>>'; flush(6)
+  write(6,'(/,a)') ' <<<+-  plastic_'//PLASTICITY_NONE_LABEL//' init  -+>>>'
 
   Ninstance = count(phase_plasticity == PLASTICITY_NONE_ID)
-  if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
+  write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
-    write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
 
   do p = 1, size(phase_plasticity)
     if (phase_plasticity(p) /= PLASTICITY_NONE_ID) cycle

src/constitutive_plastic_nonlocal.f90

@@ -4,7 +4,7 @@
 !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
 !> @brief material subroutine for plasticity including dislocation flux
 !--------------------------------------------------------------------------------------------------
-submodule(constitutive) plastic_nonlocal
+submodule(constitutive:constitutive_plastic) plastic_nonlocal
   use geometry_plastic_nonlocal, only: &
     nIPneighbors    => geometry_plastic_nonlocal_nIPneighbors, &
     IPneighborhood  => geometry_plastic_nonlocal_IPneighborhood, &
@@ -179,7 +179,7 @@ module subroutine plastic_nonlocal_init
   type(tInitialParameters) :: &
     ini
 
-  write(6,'(/,a)') ' <<<+-  constitutive_'//PLASTICITY_NONLOCAL_LABEL//' init  -+>>>'; flush(6)
+  write(6,'(/,a)') ' <<<+-  constitutive_'//PLASTICITY_NONLOCAL_LABEL//' init  -+>>>'
 
   write(6,'(/,a)') ' Reuber et al., Acta Materialia 71:333–348, 2014'
   write(6,'(a)')   ' https://doi.org/10.1016/j.actamat.2014.03.012'
@@ -188,8 +188,7 @@ module subroutine plastic_nonlocal_init
   write(6,'(a)')   ' http://publications.rwth-aachen.de/record/229993'
 
   Ninstance = count(phase_plasticity == PLASTICITY_NONLOCAL_ID)
-  if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
+  write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
-    write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
 
   allocate(param(Ninstance))
   allocate(state(Ninstance))
@@ -388,6 +387,10 @@ module subroutine plastic_nonlocal_init
     call material_allocateState(plasticState(p),NipcMyPhase,sizeState,sizeDotState,sizeDeltaState)
 
     plasticState(p)%nonlocal = config%KeyExists('/nonlocal/')
+    if(plasticState(p)%nonlocal .and. .not. allocated(IPneighborhood)) &
+      call IO_error(212,ext_msg='IPneighborhood does not exist')
+
+
     plasticState(p)%offsetDeltaState = 0                                                            ! ToDo: state structure does not follow convention
 
     st0%rho => plasticState(p)%state0                             (0*prm%sum_N_sl+1:10*prm%sum_N_sl,:)
@@ -710,9 +713,9 @@ module subroutine plastic_nonlocal_dependentState(F, Fp, instance, of, ip, el)
   endif
 
 #ifdef DEBUG
-  if (iand(debug_level(debug_constitutive),debug_levelExtensive) /= 0 &
+  if (debugConstitutive%extensive &
-      .and. ((debug_e == el .and. debug_i == ip)&
+      .and. ((debugConstitutive%element == el .and. debugConstitutive%ip == ip)&
-             .or. .not. iand(debug_level(debug_constitutive),debug_levelSelective) /= 0)) then
+             .or. .not. debugConstitutive%selective)) then
     write(6,'(/,a,i8,1x,i2,1x,i1,/)') '<< CONST >> nonlocal_microstructure at el ip ',el,ip
     write(6,'(a,/,12x,12(e10.3,1x))') '<< CONST >> rhoForest', stt%rho_forest(:,of)
     write(6,'(a,/,12x,12(f10.5,1x))') '<< CONST >> tauThreshold / MPa', dst%tau_pass(:,of)*1e-6
@@ -927,9 +930,9 @@ module subroutine plastic_nonlocal_deltaState(Mp,instance,of,ip,el)
   del%rho(:,of) = reshape(deltaRhoRemobilization + deltaRhoDipole2SingleStress, [10*ns])
 
 #ifdef DEBUG
-  if (iand(debug_level(debug_constitutive),debug_levelExtensive) /= 0 &
+  if (debugConstitutive%extensive &
-      .and. ((debug_e == el .and. debug_i == ip)&
+      .and. ((debugConstitutive%element == el .and. debugConstitutive%ip == ip)&
-             .or. .not. iand(debug_level(debug_constitutive),debug_levelSelective) /= 0 )) then
+             .or. .not. debugConstitutive%selective)) then
     write(6,'(a,/,8(12x,12(e12.5,1x),/))')    '<< CONST >> dislocation remobilization', deltaRhoRemobilization(:,1:8)
     write(6,'(a,/,10(12x,12(e12.5,1x),/),/)') '<< CONST >> dipole dissociation by stress increase', deltaRhoDipole2SingleStress
   endif
@@ -1016,9 +1019,9 @@ module subroutine plastic_nonlocal_dotState(Mp, F, Fp, Temperature,timestep, &
   gdot = rhoSgl(:,1:4) * v * spread(prm%burgers,2,4)
 
 #ifdef DEBUG
-    if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0 &
+    if (debugConstitutive%basic &
-        .and. ((debug_e == el .and. debug_i == ip)&
+        .and. ((debugConstitutive%element == el .and. debugConstitutive%ip == ip) &
-               .or. .not. iand(debug_level(debug_constitutive),debug_levelSelective) /= 0 )) then
+               .or. .not. debugConstitutive%selective)) then
       write(6,'(a,/,10(12x,12(e12.5,1x),/))') '<< CONST >> rho / 1/m^2', rhoSgl, rhoDip
       write(6,'(a,/,4(12x,12(e12.5,1x),/))') '<< CONST >> gdot / 1/s',gdot
     endif
@@ -1127,7 +1130,7 @@ module subroutine plastic_nonlocal_dotState(Mp, F, Fp, Temperature,timestep, &
   if (    any(rho(:,mob) + rhoDot(:,1:4)  * timestep < -prm%atol_rho) &
      .or. any(rho(:,dip) + rhoDot(:,9:10) * timestep < -prm%atol_rho)) then
 #ifdef DEBUG
-    if (iand(debug_level(debug_constitutive),debug_levelExtensive) /= 0) then
+    if (debugConstitutive%extensive) then
       write(6,'(a,i5,a,i2)') '<< CONST >> evolution rate leads to negative density at el ',el,' ip ',ip
       write(6,'(a)') '<< CONST >> enforcing cutback !!!'
     endif
@@ -1239,7 +1242,7 @@ function rhoDotFlux(F,Fp,timestep,  instance,of,ip,el)
             .and. prm%CFLfactor * abs(v0) * timestep &
                 > IPvolume(ip,el) / maxval(IParea(:,ip,el)))) then                                  ! ...with velocity above critical value (we use the reference volume and area for simplicity here)
 #ifdef DEBUG
-    if (iand(debug_level(debug_constitutive),debug_levelExtensive) /= 0) then
+    if (debugConstitutive%extensive) then
       write(6,'(a,i5,a,i2)') '<< CONST >> CFL condition not fullfilled at el ',el,' ip ',ip
       write(6,'(a,e10.3,a,e10.3)') '<< CONST >> velocity is at  ', &
         maxval(abs(v0), abs(gdot) > 0.0_pReal &

src/constitutive_plastic_phenopowerlaw.f90

@@ -4,7 +4,7 @@
 !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
 !> @brief  phenomenological crystal plasticity formulation using a powerlaw fitting
 !--------------------------------------------------------------------------------------------------
-submodule(constitutive) plastic_phenopowerlaw
+submodule(constitutive:constitutive_plastic) plastic_phenopowerlaw
 
   type :: tParameters
     real(pReal) :: &
@@ -83,11 +83,10 @@ module subroutine plastic_phenopowerlaw_init
   character(len=pStringLen) :: &
     extmsg = ''
 
-  write(6,'(/,a)') ' <<<+-  plastic_'//PLASTICITY_PHENOPOWERLAW_LABEL//' init  -+>>>'; flush(6)
+  write(6,'(/,a)') ' <<<+-  plastic_'//PLASTICITY_PHENOPOWERLAW_LABEL//' init  -+>>>'
 
   Ninstance = count(phase_plasticity == PLASTICITY_PHENOPOWERLAW_ID)
-  if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
+  write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
-    write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
 
   allocate(param(Ninstance))
   allocate(state(Ninstance))

src/constitutive_thermal.f90

@@ -0,0 +1,116 @@
+!----------------------------------------------------------------------------------------------------
+!> @brief internal microstructure state for all thermal sources and kinematics constitutive models  
+!----------------------------------------------------------------------------------------------------
+submodule(constitutive) constitutive_thermal
+
+  interface
+
+  module subroutine source_thermal_dissipation_init
+  end subroutine source_thermal_dissipation_init
+ 
+  module subroutine source_thermal_externalheat_init
+  end subroutine source_thermal_externalheat_init
+
+  module subroutine kinematics_thermal_expansion_init
+  end subroutine 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 Kirchoff 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 (any(phase_source == SOURCE_thermal_dissipation_ID))     call source_thermal_dissipation_init
+  if (any(phase_source == SOURCE_thermal_externalheat_ID))    call source_thermal_externalheat_init
+ 
+!--------------------------------------------------------------------------------------------------
+!initialize kinematic mechanisms
+  if (any(phase_kinematics == KINEMATICS_thermal_expansion_ID)) call kinematics_thermal_expansion_init
+
+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 Kirchoff 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_Ngrains(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/crystallite.f90

@@ -23,7 +23,6 @@ module crystallite
   use discretization
   use lattice
   use results
-  use YAML_types
 
   implicit none
   private
@@ -98,6 +97,19 @@ module crystallite
 
   type(tNumerics) :: num                                                                            ! numerics parameters. Better name?
 
+  type :: tDebugOptions
+    logical :: &
+      basic, &
+      extensive, &
+      selective
+    integer :: &
+      element, &
+      ip, &
+      grain
+  end type tDebugOptions
+
+  type(tDebugOptions) :: debugCrystallite
+
   procedure(integrateStateFPI), pointer :: integrateState
 
   public :: &
@@ -130,9 +142,19 @@ subroutine crystallite_init
     myNcomponents                                                                                   !< number of components at current IP
   
   class(tNode), pointer :: &
-    num_crystallite
+    num_crystallite, &
+    debug_crystallite                                                                               ! pointer to debug options for crystallite
+
   write(6,'(/,a)')   ' <<<+-  crystallite init  -+>>>'
 
+  debug_crystallite => debug_root%get('crystallite', defaultVal=emptyList)
+  debugCrystallite%basic     = debug_crystallite%contains('basic')
+  debugCrystallite%extensive = debug_crystallite%contains('extensive')
+  debugCrystallite%selective = debug_crystallite%contains('selective')
+  debugCrystallite%element   = debug_root%get_asInt('element', defaultVal=1)
+  debugCrystallite%ip        = debug_root%get_asInt('integrationpoint', defaultVal=1)
+  debugCrystallite%grain     = debug_root%get_asInt('grain', defaultVal=1)
+
   cMax = homogenization_maxNgrains
   iMax = discretization_nIP
   eMax = discretization_nElem
@@ -269,7 +291,7 @@ subroutine crystallite_init
   call crystallite_stressTangent
 
 #ifdef DEBUG
-  if (iand(debug_level(debug_crystallite), debug_levelBasic) /= 0) then
+  if (debugCrystallite%basic) then
     write(6,'(a42,1x,i10)') '    # of elements:                       ', eMax
     write(6,'(a42,1x,i10)') '    # of integration points/element:     ', iMax
     write(6,'(a42,1x,i10)') 'max # of constituents/integration point: ', cMax
@@ -297,26 +319,32 @@ function crystallite_stress()
     startIP, endIP, &
     s
   logical, dimension(homogenization_maxNgrains,discretization_nIP,discretization_nElem) :: todo     !ToDo: need to set some values to false for different Ngrains
-
     todo = .false.
+
 #ifdef DEBUG
-  if (iand(debug_level(debug_crystallite),debug_levelSelective) /= 0 &
+  if (debugCrystallite%selective &
-      .and. FEsolving_execElem(1) <= debug_e &
+      .and. FEsolving_execElem(1) <= debugCrystallite%element &
-      .and.                          debug_e <= FEsolving_execElem(2)) then
+      .and.                          debugCrystallite%element <= FEsolving_execElem(2)) then
       write(6,'(/,a,i8,1x,i2,1x,i3)')    '<< CRYST stress >> boundary and initial values at el ip ipc ', &
-        debug_e,debug_i, debug_g
+        debugCrystallite%element,debugCrystallite%ip, debugCrystallite%grain
     write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> F  ', &
-                                          transpose(crystallite_partionedF(1:3,1:3,debug_g,debug_i,debug_e))
+                                          transpose(crystallite_partionedF(1:3,1:3,debugCrystallite%grain, &
+                                                      debugCrystallite%ip,debugCrystallite%element))
     write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> F0 ', &
-                                          transpose(crystallite_partionedF0(1:3,1:3,debug_g,debug_i,debug_e))
+                                          transpose(crystallite_partionedF0(1:3,1:3,debugCrystallite%grain, &
+                                                      debugCrystallite%ip,debugCrystallite%element))
     write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> Fp0', &
-                                          transpose(crystallite_partionedFp0(1:3,1:3,debug_g,debug_i,debug_e))
+                                          transpose(crystallite_partionedFp0(1:3,1:3,debugCrystallite%grain, &
+                                                      debugCrystallite%ip,debugCrystallite%element))
     write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> Fi0', &
-                                          transpose(crystallite_partionedFi0(1:3,1:3,debug_g,debug_i,debug_e))
+                                          transpose(crystallite_partionedFi0(1:3,1:3,debugCrystallite%grain, &
+                                                      debugCrystallite%ip,debugCrystallite%element))
     write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> Lp0', &
-                                          transpose(crystallite_partionedLp0(1:3,1:3,debug_g,debug_i,debug_e))
+                                          transpose(crystallite_partionedLp0(1:3,1:3,debugCrystallite%grain, &
+                                                      debugCrystallite%ip,debugCrystallite%element))
     write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> Li0', &
-                                          transpose(crystallite_partionedLi0(1:3,1:3,debug_g,debug_i,debug_e))
+                                          transpose(crystallite_partionedLi0(1:3,1:3,debugCrystallite%grain, &
+                                                      debugCrystallite%ip,debugCrystallite%element))
   endif
 #endif
 
@@ -362,7 +390,7 @@ function crystallite_stress()
     NiterationCrystallite = NiterationCrystallite + 1
 
 #ifdef DEBUG
-    if (iand(debug_level(debug_crystallite),debug_levelExtensive) /= 0) &
+    if (debugCrystallite%extensive) &
       write(6,'(a,i6)') '<< CRYST stress >> crystallite iteration ',NiterationCrystallite
 #endif
     !$OMP PARALLEL DO PRIVATE(formerSubStep)
@@ -613,7 +641,7 @@ subroutine crystallite_orientations
       if (plasticState(material_phaseAt(1,e))%nonlocal) then
         do i = FEsolving_execIP(1),FEsolving_execIP(2)
           call plastic_nonlocal_updateCompatibility(crystallite_orientation, &
-                                                    phase_plasticityInstance(material_phaseAt(i,e)),i,e)
+                                                    phase_plasticityInstance(material_phaseAt(1,e)),i,e)
         enddo
       endif
     enddo

src/damage_local.f90

@@ -9,10 +9,7 @@ module damage_local
   use config
   use numerics
   use YAML_types
-  use source_damage_isoBrittle
+  use constitutive
-  use source_damage_isoDuctile
-  use source_damage_anisoBrittle
-  use source_damage_anisoDuctile
   use results
 
   implicit none
@@ -128,42 +125,13 @@ subroutine damage_local_getSourceAndItsTangent(phiDot, dPhiDot_dPhi, phi, ip, el
     el                                                                                              !< element number
   real(pReal),   intent(in) :: &
     phi
-  integer :: &
-    phase, &
-    grain, &
-    source, &
-    constituent
   real(pReal) :: &
-    phiDot, dPhiDot_dPhi, localphiDot, dLocalphiDot_dPhi
+    phiDot, dPhiDot_dPhi
 
   phiDot = 0.0_pReal
   dPhiDot_dPhi = 0.0_pReal
-  do grain = 1, homogenization_Ngrains(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 constitutive_damage_getRateAndItsTangents(phiDot, dPhiDot_dPhi, phi, ip, el)
-         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
 
   phiDot = phiDot/real(homogenization_Ngrains(material_homogenizationAt(el)),pReal)
   dPhiDot_dPhi = dPhiDot_dPhi/real(homogenization_Ngrains(material_homogenizationAt(el)),pReal)

src/damage_nonlocal.f90

@@ -10,10 +10,7 @@ module damage_nonlocal
   use YAML_types
   use crystallite
   use lattice
-  use source_damage_isoBrittle
+  use constitutive
-  use source_damage_isoDuctile
-  use source_damage_anisoBrittle
-  use source_damage_anisoDuctile
   use results
 
   implicit none
@@ -97,43 +94,13 @@ subroutine damage_nonlocal_getSourceAndItsTangent(phiDot, dPhiDot_dPhi, phi, ip,
     el                                                                                              !< element number
   real(pReal),   intent(in) :: &
     phi
-  integer :: &
-    phase, &
-    grain, &
-    source, &
-    constituent
   real(pReal) :: &
-    phiDot, dPhiDot_dPhi, localphiDot, dLocalphiDot_dPhi
+    phiDot, dPhiDot_dPhi
 
   phiDot = 0.0_pReal
   dPhiDot_dPhi = 0.0_pReal
-  do grain = 1, homogenization_Ngrains(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
  
+  call constitutive_damage_getRateAndItsTangents(phiDot, dPhiDot_dPhi, phi, ip, el)
   phiDot = phiDot/real(homogenization_Ngrains(material_homogenizationAt(el)),pReal)
   dPhiDot_dPhi = dPhiDot_dPhi/real(homogenization_Ngrains(material_homogenizationAt(el)),pReal)
 

src/debug.f90

@@ -8,51 +8,15 @@
 module debug
   use prec
   use IO
+  use YAML_types
+  use YAML_parse
 
   implicit none
   private
 
-  integer, parameter, public :: &
+  class(tNode), pointer, protected, public :: &
-    debug_LEVELSELECTIVE     = 2**0, &
+    debug_root                                                                                      !< root pointer storing the debug YAML structure
-    debug_LEVELBASIC         = 2**1, &
-    debug_LEVELEXTENSIVE     = 2**2
-  integer, parameter, private :: &
-    debug_MAXGENERAL         = debug_LEVELEXTENSIVE                                                 ! must be set to the last bitcode used by (potentially) all debug types
-  integer, parameter, public :: &
-    debug_SPECTRALRESTART    = debug_MAXGENERAL*2**1, &
-    debug_SPECTRALFFTW       = debug_MAXGENERAL*2**2, &
-    debug_SPECTRALDIVERGENCE = debug_MAXGENERAL*2**3, &
-    debug_SPECTRALROTATION   = debug_MAXGENERAL*2**4, &
-    debug_SPECTRALPETSC      = debug_MAXGENERAL*2**5
 
-  integer, parameter, public :: &
-    debug_DEBUG                   =  1, &
-    debug_MATH                    =  2, &
-    debug_FESOLVING               =  3, &
-    debug_MESH                    =  4, &                                                           !< stores debug level for mesh part of DAMASK bitwise coded
-    debug_MATERIAL                =  5, &                                                           !< stores debug level for material part of DAMASK bitwise coded
-    debug_LATTICE                 =  6, &                                                           !< stores debug level for lattice part of DAMASK bitwise coded
-    debug_CONSTITUTIVE            =  7, &                                                           !< stores debug level for constitutive part of DAMASK bitwise coded
-    debug_CRYSTALLITE             =  8, &
-    debug_HOMOGENIZATION          =  9, &
-    debug_CPFEM                   = 10, &
-    debug_SPECTRAL                = 11, &
-    debug_MARC                    = 12
-  integer, parameter, private :: &
-    debug_MAXNTYPE                = debug_MARC                                                      !< must be set to the maximum defined debug type
-
-  integer,protected, dimension(debug_maxNtype+2),  public :: &                                      ! specific ones, and 2 for "all" and "other"
-    debug_level                    = 0
-
-  integer, protected, public :: &
-    debug_e                       = 1, &
-    debug_i                       = 1, &
-    debug_g                       = 1
-
-#ifdef PETSc
-  character(len=1024), parameter, public :: &
-    PETSCDEBUG = ' -snes_view -snes_monitor '
-#endif
   public :: debug_init
 
 contains
@@ -63,11 +27,9 @@ contains
 !--------------------------------------------------------------------------------------------------
 subroutine debug_init
 
-  character(len=pStringLen), dimension(:), allocatable :: fileContent
+  character(len=:), allocatable :: &
-
+    debug_input, &
-  integer                            :: i, what, j
+    debug_inFlow
-  integer, allocatable, dimension(:) :: chunkPos
-  character(len=pStringLen)          :: tag, line
   logical :: fexist 
 
   write(6,'(/,a)')   ' <<<+-  debug init  -+>>>'
@@ -75,144 +37,14 @@ subroutine debug_init
   write(6,'(a)') achar(27)//'[31m <<<+-  DEBUG version  -+>>>'//achar(27)//'[0m'
 #endif
 
-
+  debug_root => emptyDict
-  inquire(file='debug.config', exist=fexist)
+  inquire(file='debug.yaml', exist=fexist)
-
   fileExists: if (fexist) then
-    fileContent = IO_read_ASCII('debug.config') 
+    debug_input  = IO_read('debug.yaml') 
-    do j=1, size(fileContent)
+    debug_inFlow = to_flow(debug_input)
-      line = fileContent(j)
+    debug_root   => parse_flow(debug_inFlow)
-      if (IO_isBlank(line)) cycle                                                                    ! skip empty lines
-      chunkPos = IO_stringPos(line)
-      tag = IO_lc(IO_stringValue(line,chunkPos,1))                                                   ! extract key
-      select case(tag)
-        case ('element','e','el')
-          debug_e = IO_intValue(line,chunkPos,2)
-        case ('integrationpoint','i','ip')
-          debug_i = IO_intValue(line,chunkPos,2)
-        case ('grain','g','gr')
-          debug_g = IO_intValue(line,chunkPos,2)
-      end select
-
-      what = 0
-      select case(tag)
-        case ('debug')
-          what = debug_DEBUG
-        case ('math')
-          what = debug_MATH
-        case ('fesolving', 'fe')
-          what = debug_FESOLVING
-        case ('mesh')
-          what = debug_MESH
-        case ('material')
-          what = debug_MATERIAL
-        case ('lattice')
-          what = debug_LATTICE
-        case ('constitutive')
-          what = debug_CONSTITUTIVE
-        case ('crystallite')
-          what = debug_CRYSTALLITE
-        case ('homogenization')
-          what = debug_HOMOGENIZATION
-        case ('cpfem')
-          what = debug_CPFEM
-        case ('spectral')
-          what = debug_SPECTRAL
-        case ('marc')
-          what = debug_MARC
-        case ('all')
-          what = debug_MAXNTYPE + 1
-        case ('other')
-          what = debug_MAXNTYPE + 2
-      end select
-      if (what /= 0) then
-        do i = 2, chunkPos(1)
-          select case(IO_lc(IO_stringValue(line,chunkPos,i)))
-            case('basic')
-              debug_level(what) = ior(debug_level(what), debug_LEVELBASIC)
-            case('extensive')
-              debug_level(what) = ior(debug_level(what), debug_LEVELEXTENSIVE)
-            case('selective')
-              debug_level(what) = ior(debug_level(what), debug_LEVELSELECTIVE)
-            case('restart')
-              debug_level(what) = ior(debug_level(what), debug_SPECTRALRESTART)
-            case('fft','fftw')
-              debug_level(what) = ior(debug_level(what), debug_SPECTRALFFTW)
-            case('divergence')
-              debug_level(what) = ior(debug_level(what), debug_SPECTRALDIVERGENCE)
-            case('rotation')
-              debug_level(what) = ior(debug_level(what), debug_SPECTRALROTATION)
-            case('petsc')
-              debug_level(what) = ior(debug_level(what), debug_SPECTRALPETSC)
-          end select
-        enddo
-       endif
-    enddo
-
-    do i = 1, debug_maxNtype
-      if (debug_level(i) == 0) &
-        debug_level(i) = ior(debug_level(i), debug_level(debug_MAXNTYPE + 2))                        ! fill undefined debug types with levels specified by "other"
-
-      debug_level(i) = ior(debug_level(i), debug_level(debug_MAXNTYPE + 1))                          ! fill all debug types with levels specified by "all"
-    enddo
-
-    if (iand(debug_level(debug_debug),debug_LEVELBASIC) /= 0) &
-      write(6,'(a,/)') ' using values from config file'
-  else fileExists
-    if (iand(debug_level(debug_debug),debug_LEVELBASIC) /= 0) &
-      write(6,'(a,/)') ' using standard values'
   endif fileExists
 
-!--------------------------------------------------------------------------------------------------
-! output switched on (debug level for debug must be extensive)
-   if (iand(debug_level(debug_debug),debug_LEVELEXTENSIVE) /= 0) then
-     do i = 1, debug_MAXNTYPE
-       select case(i)
-         case (debug_DEBUG)
-           tag = ' Debug'
-         case (debug_MATH)
-           tag = ' Math'
-         case (debug_FESOLVING)
-           tag = ' FEsolving'
-         case (debug_MESH)
-           tag = ' Mesh'
-         case (debug_MATERIAL)
-           tag = ' Material'
-         case (debug_LATTICE)
-           tag = ' Lattice'
-         case (debug_CONSTITUTIVE)
-           tag = ' Constitutive'
-         case (debug_CRYSTALLITE)
-           tag = ' Crystallite'
-         case (debug_HOMOGENIZATION)
-           tag = ' Homogenizaiton'
-         case (debug_CPFEM)
-           tag = ' CPFEM'
-         case (debug_SPECTRAL)
-           tag = ' Spectral solver'
-         case (debug_MARC)
-           tag = ' MSC.MARC FEM solver'
-       end select
-
-       if(debug_level(i) /= 0) then
-         write(6,'(3a)') ' debug level for ', trim(tag), ':'
-         if(iand(debug_level(i),debug_LEVELBASIC)        /= 0) write(6,'(a)') '  basic'
-         if(iand(debug_level(i),debug_LEVELEXTENSIVE)    /= 0) write(6,'(a)') '  extensive'
-         if(iand(debug_level(i),debug_LEVELSELECTIVE)    /= 0) then
-           write(6,'(a)') ' selective on:'
-           write(6,'(a24,1x,i8)') '  element:              ',debug_e
-           write(6,'(a24,1x,i8)') '  ip:                   ',debug_i
-           write(6,'(a24,1x,i8)') '  grain:                ',debug_g
-         endif
-         if(iand(debug_level(i),debug_SPECTRALRESTART)   /= 0) write(6,'(a)') '  restart'
-         if(iand(debug_level(i),debug_SPECTRALFFTW)      /= 0) write(6,'(a)') '  FFTW'
-         if(iand(debug_level(i),debug_SPECTRALDIVERGENCE)/= 0) write(6,'(a)') '  divergence'
-         if(iand(debug_level(i),debug_SPECTRALROTATION)  /= 0) write(6,'(a)') '  rotation'
-         if(iand(debug_level(i),debug_SPECTRALPETSC)     /= 0) write(6,'(a)') '  PETSc'
-       endif
-     enddo
-   endif
-
 end subroutine debug_init
 
 end module debug

src/grid/DAMASK_grid.f90

@@ -24,7 +24,6 @@ program DAMASK_grid
   use grid_damage_spectral
   use grid_thermal_spectral
   use results
-  use YAML_types
   
   implicit none
 
@@ -93,7 +92,8 @@ program DAMASK_grid
   external :: &
     quit
   class (tNode), pointer :: &
-    num_grid
+    num_grid, &
+    debug_grid                                                                                      ! pointer to grid debug options
 
 !--------------------------------------------------------------------------------------------------
 ! init DAMASK (all modules)
@@ -124,6 +124,7 @@ program DAMASK_grid
 !--------------------------------------------------------------------------------------------------
 ! assign mechanics solver depending on selected type
  
+  debug_grid => debug_root%get('grid',defaultVal=emptyList)
   select case (trim(num_grid%get_asString('solver', defaultVal = 'Basic'))) 
     case ('Basic')
       mech_init         => grid_mech_spectral_basic_init
@@ -133,7 +134,7 @@ program DAMASK_grid
       mech_restartWrite => grid_mech_spectral_basic_restartWrite
   
     case ('Polarisation')
-      if(iand(debug_level(debug_spectral),debug_levelBasic)/= 0) &
+     if(debug_grid%contains('basic')) &
         call IO_warning(42, ext_msg='debug Divergence')
       mech_init         => grid_mech_spectral_polarisation_init
       mech_forward      => grid_mech_spectral_polarisation_forward
@@ -142,7 +143,7 @@ program DAMASK_grid
       mech_restartWrite => grid_mech_spectral_polarisation_restartWrite
   
     case ('FEM')
-      if(iand(debug_level(debug_spectral),debug_levelBasic)/= 0) &
+     if(debug_grid%contains('basic')) &
         call IO_warning(42, ext_msg='debug Divergence')
       mech_init         => grid_mech_FEM_init
       mech_forward      => grid_mech_FEM_forward
@@ -340,7 +341,7 @@ program DAMASK_grid
     writeHeader: if (interface_restartInc < 1) then
       open(newunit=statUnit,file=trim(getSolverJobName())//'.sta',form='FORMATTED',status='REPLACE')
       write(statUnit,'(a)') 'Increment Time CutbackLevel Converged IterationsNeeded'                ! statistics file
-      if (iand(debug_level(debug_spectral),debug_levelBasic) /= 0) &
+      if (debug_grid%contains('basic')) &
         write(6,'(/,a)') ' header of statistics file written out'
       flush(6)
     else writeHeader

src/grid/discretization_grid.f90

@@ -57,7 +57,10 @@ subroutine discretization_grid_init(restart)
     microstructureAt, &
     homogenizationAt
 
-  integer :: j
+  integer :: &
+    j, &
+    debug_element, &
+    debug_ip
   integer(C_INTPTR_T) :: &
     devNull, z, z_offset
 
@@ -83,6 +86,11 @@ subroutine discretization_grid_init(restart)
   myGrid = [grid(1:2),grid3]
   mySize = [geomSize(1:2),size3]
 
+!-------------------------------------------------------------------------------------------------
+! debug parameters
+  debug_element = debug_root%get_asInt('element',defaultVal=1)
+  debug_ip      = debug_root%get_asInt('integrationpoint',defaultVal=1)
+
 !--------------------------------------------------------------------------------------------------
 ! general discretization
   microstructureAt = microstructureAt(product(grid(1:2))*grid3Offset+1: &
@@ -110,6 +118,7 @@ subroutine discretization_grid_init(restart)
     call results_addAttribute('origin',origin,  'geometry')
     call results_closeJobFile
   endif
+
 !--------------------------------------------------------------------------------------------------
 ! geometry information required by the nonlocal CP model
   call geometry_plastic_nonlocal_setIPvolume(reshape([(product(mySize/real(myGrid,pReal)),j=1,product(myGrid))], &
@@ -120,8 +129,8 @@ subroutine discretization_grid_init(restart)
 
 !--------------------------------------------------------------------------------------------------
 ! sanity checks for debugging
-  if (debug_e < 1 .or. debug_e > product(myGrid)) call IO_error(602,ext_msg='element')              ! selected element does not exist
+  if (debug_element < 1 .or. debug_element > product(myGrid)) call IO_error(602,ext_msg='element')  ! selected element does not exist
-  if (debug_i /= 1)                               call IO_error(602,ext_msg='IP')                   ! selected IP does not exist
+  if (debug_ip /= 1)                                          call IO_error(602,ext_msg='IP')       ! selected IP does not exist
 
 end subroutine discretization_grid_init