Merge remote-tracking branch 'origin/development' into fix-orientation-relationship-2

.gitattributes

@@ -3,8 +3,8 @@
 # always use LF, even if the files are edited on windows, they need to be compiled/used on unix
 * text eol=lf
 
-installation/mods_Abaqus/abaqus_v6_windows.env eol=crlf 
 # Denote all files that are truly binary and should not be modified.
 *.png binary
 *.jpg binary
 *.cae binary
+*.hdf5 binary

.gitlab-ci.yml

@@ -1,6 +1,7 @@
 ---
 stages:
   - prepareAll
+  - python
   - preprocessing
   - postprocessing
   - compilePETSc
@@ -103,6 +104,16 @@ checkout:
     - master
     - release
 
+###################################################################################################
+Pytest:
+  stage: python
+  script:
+    - cd $DAMASKROOT/python
+    - pytest
+  except:
+    - master
+    - release
+
 ###################################################################################################
 OrientationRelationship:
   stage: preprocessing
@@ -308,13 +319,6 @@ nonlocal_densityConservation:
     - master
     - release
 
-Spectral_ipNeighborhood:
-  stage: grid
-  script: Spectral_ipNeighborhood/test.py
-  except:
-    - master
-    - release
-
 RGC_DetectChanges:
   stage: grid
   script: RGC_DetectChanges/test.py
@@ -506,7 +510,6 @@ Processing:
   stage: createDocumentation
   script:
     - cd $DAMASKROOT/processing/pre
-    - rm abq_addUserOutput.py marc_addUserOutput.py
     - $DAMASKROOT/PRIVATE/documenting/scriptHelpToWiki.py --debug *.py
     - cd $DAMASKROOT/processing/post
     - rm vtk2ang.py DAD*.py

CMakeLists.txt

@@ -1,6 +1,6 @@
 ########################################################################################
 # Compiler options for building DAMASK
-cmake_minimum_required (VERSION 3.6.0 FATAL_ERROR)
+cmake_minimum_required (VERSION 3.10.0 FATAL_ERROR)
 
 #---------------------------------------------------------------------------------------
 # Find PETSc from system environment

PRIVATE

@@ -1 +1 @@
-Subproject commit 214c69be8b51adb39eb7ad25b139727c8b98afce
+Subproject commit 524e86c117d816e3bd873eed7663e258a6f2e139

VERSION

@@ -1 +1 @@
-v2.0.3-957-gccbcc0d0
+v2.0.3-1228-g3e269f04

examples/ConfigFiles/Crystallite_All.config

@@ -1,9 +0,0 @@
-[all]
-(output) orientation    # quaternion
-(output) grainrotation  # deviation from initial orientation as axis (1-3) and angle in degree (4) in crystal reference coordinates
-(output) F              # deformation gradient tensor
-(output) Fe             # elastic deformation gradient tensor
-(output) Fp             # plastic deformation gradient tensor
-(output) P              # first Piola-Kichhoff stress tensor
-(output) S              # second Piola-Kichhoff stress tensor
-(output) Lp             # plastic velocity gradient tensor

examples/ConfigFiles/Phase_Dislotwin_Tungsten.config

@@ -14,7 +14,7 @@ SolidSolutionStrength 1.5e8         # Strength due to elements in solid solution
 
 ### Dislocation glide parameters ###
 #per family
-Nslip               12 0 
+Nslip               12 
 slipburgers         2.72e-10        # Burgers vector of slip system [m]
 rhoedge0            1.0e12          # Initial edge dislocation density [m/m**3]
 rhoedgedip0         1.0             # Initial edged dipole dislocation density [m/m**3]

examples/ConfigFiles/Phase_Nonlocal_Aluminum.config

@@ -4,58 +4,23 @@ elasticity              hooke
 plasticity              nonlocal
 /nonlocal/
 
-(output)                rho
+(output)                rho_sgl_mob_edg_pos
-(output)                rho_edge
+(output)                rho_sgl_imm_edg_pos
-(output)                rho_screw
+(output)                rho_sgl_mob_edg_neg
-(output)                rho_sgl
+(output)                rho_sgl_imm_edg_neg
-(output)                rho_sgl_edge_pos
+(output)                rho_sgl_mob_scr_pos
-(output)                rho_sgl_edge_neg
+(output)                rho_sgl_imm_scr_pos
-(output)                rho_sgl_screw_pos
+(output)                rho_sgl_mob_scr_neg
-(output)                rho_sgl_screw_neg
+(output)                rho_sgl_imm_scr_neg
-(output)                rho_sgl_edge_pos_mobile
+(output)                rho_dip_edg
-(output)                rho_sgl_edge_neg_mobile
+(output)                rho_dip_scr
-(output)                rho_sgl_screw_pos_mobile
-(output)                rho_sgl_screw_neg_mobile
-(output)                rho_sgl_edge_pos_immobile
-(output)                rho_sgl_edge_neg_immobile
-(output)                rho_sgl_screw_pos_immobile
-(output)                rho_sgl_screw_neg_immobile
-(output)                rho_dip_edge
-(output)                rho_dip_screw
 (output)                rho_forest
-(output)                delta
+(output)                gamma
-(output)                delta_sgl
+(output)                tau_pass
-(output)                delta_dip
+(output)                v_edg_pos
-(output)                shearrate
+(output)                v_edg_neg
-(output)                resolvedstress
+(output)                v_scr_pos
-(output)                resolvedstress_back
+(output)                v_scr_neg
-(output)                resolvedstress_external
-(output)                resistance
-(output)                rho_dot
-(output)                rho_dot_sgl
-(output)                rho_dot_sgl_mobile
-(output)                rho_dot_dip
-(output)                rho_dot_gen_edge
-(output)                rho_dot_gen_screw
-(output)                rho_dot_sgl2dip_edge
-(output)                rho_dot_sgl2dip_screw
-(output)                rho_dot_ann_ath
-(output)                rho_dot_ann_the
-(output)                rho_dot_ann_the_edge
-(output)                rho_dot_ann_the_screw
-(output)                rho_dot_edgejogs
-(output)                rho_dot_flux
-(output)                rho_dot_flux_mobile
-(output)                rho_dot_flux_edge
-(output)                rho_dot_flux_screw
-(output)                velocity_edge_pos
-(output)                velocity_edge_neg
-(output)                velocity_screw_pos
-(output)                velocity_screw_neg
-(output)                maximumDipoleHeight_edge
-(output)                maximumDipoleHeight_screw
-(output)                accumulated_shear
-(output)                dislocationstress
 
 lattice_structure       fcc
 Nslip                   12                       # number of slip systems

examples/ConfigFiles/Phase_Nonlocal_Nickel.config

@@ -3,31 +3,24 @@
 elasticity              hooke
 plasticity              nonlocal
 /nonlocal/
-
+(output)                rho_sgl_mob_edg_pos
-(output)                rho
+(output)                rho_sgl_imm_edg_pos
-(output)                rho_sgl_mobile
+(output)                rho_sgl_mob_edg_neg
-(output)                rho_sgl_immobile
+(output)                rho_sgl_imm_edg_neg
-(output)                rho_sgl_edge_pos
+(output)                rho_sgl_mob_scr_pos
-(output)                rho_sgl_edge_neg
+(output)                rho_sgl_imm_scr_pos
-(output)                rho_sgl_screw_pos
+(output)                rho_sgl_mob_scr_neg
-(output)                rho_sgl_screw_neg
+(output)                rho_sgl_imm_scr_neg
-(output)                rho_dip_edge
+(output)                rho_dip_edg
-(output)                rho_dip_screw
+(output)                rho_dip_scr
 (output)                rho_forest
-(output)                accumulatedshear
+(output)                gamma
-(output)                shearrate
+(output)                tau_pass
-(output)                resolvedstress
+(output)                v_edg_pos
-(output)                resistance
+(output)                v_edg_neg
-(output)                velocity_edge_pos
+(output)                v_scr_pos
-(output)                rho_dot_gen
+(output)                v_scr_neg
-(output)                rho_dot_sgl2dip_edge
+
-(output)                rho_dot_sgl2dip_screw
-(output)                rho_dot_ann_ath
-(output)                rho_dot_ann_the_edge
-(output)                rho_dot_ann_the_screw
-(output)                rho_dot_edgejogs
-(output)                rho_dot_flux_edge
-(output)                rho_dot_flux_screw
 
 lattice_structure       fcc
 Nslip                   12               # number of slip systems per family

examples/SpectralMethod/Polycrystal/material.config

@@ -5,18 +5,6 @@
 [SX]
 mech	none
 
-#-------------------#
-<crystallite>
-#-------------------#
-[almostAll]
-(output) orientation    # quaternion
-(output) grainrotation  # deviation from initial orientation as axis (1-3) and angle in degree (4)
-(output) F              # deformation gradient tensor
-(output) Fe             # elastic deformation gradient tensor
-(output) Fp             # plastic deformation gradient tensor
-(output) P              # first Piola-Kichhoff stress tensor
-(output) Lp             # plastic velocity gradient tensor
-
 #-------------------#
 <phase>
 #-------------------#

installation/mods_MarcMentat/2018.1/Marc_tools/include_linux64

@@ -546,15 +546,15 @@ fi
 
 
 # DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
-DFORTLOWMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTLOWMP="$FCOMP -c -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=2018.1 -DDAMASKVERSION=$DAMASKVERSION \
  -qopenmp -qopenmp-threadprivate=compat\
   $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
-DFORTRANMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O1 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTRANMP="$FCOMP -c -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=2018.1 -DDAMASKVERSION=$DAMASKVERSION \
  -qopenmp -qopenmp-threadprivate=compat\
   $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
-DFORTHIGHMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias -O2 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTHIGHMP="$FCOMP -c -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=2018.1 -DDAMASKVERSION=$DAMASKVERSION \
  -qopenmp -qopenmp-threadprivate=compat\
   $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
@@ -572,20 +572,6 @@ then
     $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM"
 fi
 
-      # DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
-  DFORTLOWMP="$FCOMP -c -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=2018.1 -DDAMASKVERSION=$DAMASKVERSION \
-   -qopenmp -qopenmp-threadprivate=compat\
-    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
-  DFORTRANMP="$FCOMP -c -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=2018.1 -DDAMASKVERSION=$DAMASKVERSION \
-   -qopenmp -qopenmp-threadprivate=compat\
-    $MUMPS_INCLUDE $I8DEFINES  -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
-  DFORTHIGHMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
-   -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2018.1 -DDAMASKVERSION=$DAMASKVERSION \
-   -qopenmp -qopenmp-threadprivate=compat\
-    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
-
 
 FORTLOWT="$FORTLOW"
 FORTRANT="$FORTRAN"

installation/mods_MarcMentat/2018/Marc_tools/include_linux64

@@ -546,15 +546,15 @@ fi
 
 
 # DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
-DFORTLOWMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTLOWMP="$FCOMP -c -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=2018 -DDAMASKVERSION=$DAMASKVERSION \
  -qopenmp -qopenmp-threadprivate=compat\
   $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
-DFORTRANMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O1 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTRANMP="$FCOMP -c -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=2018 -DDAMASKVERSION=$DAMASKVERSION \
  -qopenmp -qopenmp-threadprivate=compat\
   $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
-DFORTHIGHMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias -O2 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTHIGHMP="$FCOMP -c -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=2018 -DDAMASKVERSION=$DAMASKVERSION \
  -qopenmp -qopenmp-threadprivate=compat\
   $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
@@ -572,20 +572,6 @@ then
     $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM"
 fi
 
-      # DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
-  DFORTLOWMP="$FCOMP -c -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=2018 -DDAMASKVERSION=$DAMASKVERSION \
-   -qopenmp -qopenmp-threadprivate=compat\
-    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
-  DFORTRANMP="$FCOMP -c -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=2018 -DDAMASKVERSION=$DAMASKVERSION \
-   -qopenmp -qopenmp-threadprivate=compat\
-    $MUMPS_INCLUDE $I8DEFINES  -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
-  DFORTHIGHMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
-   -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2018 -DDAMASKVERSION=$DAMASKVERSION \
-   -qopenmp -qopenmp-threadprivate=compat\
-    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
-
 
 FORTLOWT="$FORTLOW"
 FORTRANT="$FORTRAN"

installation/mods_MarcMentat/2019/Marc_tools/include_linux64

@@ -554,16 +554,16 @@ fi
 
 
 # DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
-DFORTLOWMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTLOWMP="$FCOMP -c -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=2018.1 -DDAMASKVERSION=$DAMASKVERSION \
+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2019 -DDAMASKVERSION=$DAMASKVERSION \
  -qopenmp -qopenmp-threadprivate=compat\
   $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
-DFORTRANMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O1 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTRANMP="$FCOMP -c -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=2018.1 -DDAMASKVERSION=$DAMASKVERSION \
+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2019 -DDAMASKVERSION=$DAMASKVERSION \
  -qopenmp -qopenmp-threadprivate=compat\
   $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
-DFORTHIGHMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias -O2 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTHIGHMP="$FCOMP -c -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=2018.1 -DDAMASKVERSION=$DAMASKVERSION \
+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2019 -DDAMASKVERSION=$DAMASKVERSION \
  -qopenmp -qopenmp-threadprivate=compat\
   $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
 
@@ -579,19 +579,6 @@ then
     $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM"
 fi
 
-      # DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
-  DFORTLOWMP="$FCOMP -c -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=2018.1 -DDAMASKVERSION=$DAMASKVERSION \
-   -qopenmp -qopenmp-threadprivate=compat\
-    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
-  DFORTRANMP="$FCOMP -c -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=2018.1 -DDAMASKVERSION=$DAMASKVERSION \
-   -qopenmp -qopenmp-threadprivate=compat\
-    $MUMPS_INCLUDE $I8DEFINES  -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
-  DFORTHIGHMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
-   -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2018.1 -DDAMASKVERSION=$DAMASKVERSION \
-   -qopenmp -qopenmp-threadprivate=compat\
-    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
 
 FORTLOWT="$FORTLOW"
 FORTRANT="$FORTRAN"

processing/misc/gwyddion_filter.py

@@ -1,66 +0,0 @@
-#!/usr/bin/env python2.7
-# -*- coding: UTF-8 no BOM -*-
-
-import os,string,scipy
-import numpy as np
-import damask
-from optparse import OptionParser
-
-scriptName = os.path.splitext(os.path.basename(__file__))[0]
-scriptID   = ' '.join([scriptName,damask.version])
-
-parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
-Apply filter(s) to Gwyddion data.
-""" + string.replace(scriptID,'\n','\\n')
-)
-
-for option in ['opening',
-               'closing',
-               'erosion',
-               'dilation',
-               'average',
-               'median',
-               ]:
-  parser.add_option('-%s'%option[0], '--%s'%option,   dest=option, type='int',
-                  help = 'stencil size for %s filter'%option)
-  parser.set_default(option, 0)
-
-(options, filenames) = parser.parse_args()
-
-
-# ------------------------------------------ read Gwyddion data ---------------------------------------  
-
-for file in filenames:
-  filters = ''
-  header = []
-  with open(file,'r') as f:
-    for line in f:
-      pieces = line.split()
-      if pieces[0] != '#': break
-      if pieces[1] == 'Width:':  width  = float(pieces[2])
-      if pieces[1] == 'Height:': height = float(pieces[2])
-      header.append(line.lstrip('#').strip())
-      
-    elevation = np.loadtxt(file)#*1e6
-
-    if options.opening > 0:
-      elevation = scipy.ndimage.morphology.grey_opening(elevation,options.opening)
-      filters += '_opening%i'%options.opening
-    if options.closing > 0:
-      elevation = scipy.ndimage.morphology.grey_closing(elevation,options.closing)
-      filters += '_closing%i'%options.closing
-    if options.erosion > 0:
-      elevation = scipy.ndimage.morphology.grey_erosion(elevation,options.erosion)
-      filters += '_erosion%i'%options.erosion
-    if options.dilation > 0:
-      elevation = scipy.ndimage.morphology.grey_dilation(elevation,options.dilation)
-      filters += '_dilation%i'%options.dilation
-    if options.average > 0:
-      elevation = scipy.ndimage.filters.uniform_filter(elevation,options.average)
-      filters += '_avg%i'%options.average
-    if options.median > 0:
-      elevation = scipy.ndimage.filters.median_filter(elevation,options.median)
-      filters += '_median%i'%options.median
-
-    np.savetxt(os.path.splitext(file)[0]+filters+os.path.splitext(file)[1],elevation,header='\n'.join(header))
-

processing/misc/vtk_fromGwyddion.py

@@ -1,98 +0,0 @@
-#!/usr/bin/env python2.7
-# -*- coding: UTF-8 no BOM -*-
-
-import os,string,vtk
-import numpy as np
-import damask
-from optparse import OptionParser
-
-scriptName = os.path.splitext(os.path.basename(__file__))[0]
-scriptID   = ' '.join([scriptName,damask.version])
-
-scalingFactor = { \
-                 'm':  {
-                        'm':  1e0,
-                        'mm': 1e-3,
-                        'µm': 1e-6,
-                       },
-                 'mm':  {
-                        'm':  1e+3,
-                        'mm': 1e0,
-                        'µm': 1e-3,
-                       },
-                 'µm':  {
-                        'm':  1e+6,
-                        'mm': 1e+3,
-                        'µm': 1e0,
-                       },
-                }
-
-parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
-Produce VTK rectilinear grid from Gwyddion dataset exported as text.
-""" + string.replace(scriptID,'\n','\\n')
-)
-
-parser.add_option('-s', '--scaling',   dest='scaling', type='float',
-                  help = 'scaling factor for elevation data [auto]')
-
-parser.set_defaults(scaling = 0.0)
-
-(options, filenames) = parser.parse_args()
-
-
-# ------------------------------------------ read Gwyddion data ---------------------------------------  
-
-for file in filenames:
-  with open(file,'r') as f:
-    for line in f:
-      pieces = line.split()
-      if pieces[0] != '#': break
-      if len(pieces) < 2: continue
-      if pieces[1] == 'Width:':
-        width  = float(pieces[2])
-        lateralunit = pieces[3]
-      if pieces[1] == 'Height:':
-        height = float(pieces[2])
-        lateralunit = pieces[3]
-      if pieces[1] == 'Value' and pieces[2] == 'units:':
-        elevationunit = pieces[3]
-
-    if options.scaling == 0.0:
-      options.scaling = scalingFactor[lateralunit][elevationunit]
-  
-    elevation = np.loadtxt(file)*options.scaling
-    
-    grid = vtk.vtkRectilinearGrid()
-    grid.SetDimensions(elevation.shape[1],elevation.shape[0],1)
-
-    xCoords = vtk.vtkDoubleArray()
-    for x in np.arange(0.0,width,width/elevation.shape[1],'d'):
-      xCoords.InsertNextValue(x)
-    yCoords = vtk.vtkDoubleArray()
-    for y in np.arange(0.0,height,height/elevation.shape[0],'d'):
-      yCoords.InsertNextValue(y)
-    zCoords = vtk.vtkDoubleArray()
-    zCoords.InsertNextValue(0.0)
-
-    grid.SetXCoordinates(xCoords)
-    grid.SetYCoordinates(yCoords)
-    grid.SetZCoordinates(zCoords)
-
-    vector = vtk.vtkFloatArray()
-    vector.SetName("elevation");
-    vector.SetNumberOfComponents(3);
-    vector.SetNumberOfTuples(np.prod(elevation.shape));
-    for i,z in enumerate(np.ravel(elevation)):
-      vector.SetTuple3(i,0,0,z)
-
-    grid.GetPointData().AddArray(vector)
-
-    writer = vtk.vtkXMLRectilinearGridWriter()
-    writer.SetDataModeToBinary()
-    writer.SetCompressorTypeToZLib()
-    writer.SetFileName(os.path.splitext(file)[0]+'.vtr')
-    if vtk.VTK_MAJOR_VERSION <= 5:
-        writer.SetInput(grid)
-    else:
-        writer.SetInputData(grid)
-    writer.Write()

processing/post/DADF5_postResults.py

@@ -47,6 +47,8 @@ for filename in options.filenames:
 
   coords = np.concatenate((z[:,:,:,None],y[:,:,:,None],x[:,:,:,None]),axis = 3) 
   
+  N_digits = int(np.floor(np.log10(int(results.increments[-1][3:]))))+1
+  N_digits = 5 # hack to keep test intact
   for i,inc in enumerate(results.iter_visible('increments')):
     print('Output step {}/{}'.format(i+1,len(results.increments)))
 
@@ -59,14 +61,14 @@ for filename in options.filenames:
     data = np.concatenate((data,coords),1)
     header+=' 1_pos 2_pos 3_pos'
 
+    results.set_visible('materialpoints',False)
+    results.set_visible('constituents',  True)
     for label in options.con:
-      for p in results.iter_visible('con_physics'):
-        for c in results.iter_visible('constituents'):
       x = results.get_dataset_location(label)
       if len(x) == 0:
         continue
-          array = results.read_dataset(x,0)
+      array = results.read_dataset(x,0,plain=True)
-          d = int(np.product(np.shape(array)[1:]))
+      d = np.product(np.shape(array)[1:])
       data = np.concatenate((data,np.reshape(array,[np.product(results.grid),d])),1)
             
       if d>1:
@@ -74,14 +76,14 @@ for filename in options.filenames:
       else:
         header+=' '+label
 
+    results.set_visible('constituents',  False)
+    results.set_visible('materialpoints',True)
     for label in options.mat:
-      for p in results.iter_visible('mat_physics'):
-        for m in results.iter_visible('materialpoints'):
       x = results.get_dataset_location(label)
       if len(x) == 0:
         continue
-          array = results.read_dataset(x,0)
+      array = results.read_dataset(x,0,plain=True)
-          d = int(np.product(np.shape(array)[1:]))
+      d = np.product(np.shape(array)[1:])
       data = np.concatenate((data,np.reshape(array,[np.product(results.grid),d])),1)
           
       if d>1:
@@ -92,5 +94,6 @@ for filename in options.filenames:
     dirname  = os.path.abspath(os.path.join(os.path.dirname(filename),options.dir))
     if not os.path.isdir(dirname):
       os.mkdir(dirname,0o755)
-    file_out = '{}_{}.txt'.format(os.path.splitext(os.path.split(filename)[-1])[0],inc)
+    file_out = '{}_inc{}.txt'.format(os.path.splitext(os.path.split(filename)[-1])[0],
+                                     inc[3:].zfill(N_digits))
     np.savetxt(os.path.join(dirname,file_out),data,header=header,comments='')

processing/post/DADF5_vtk_cells.py

@@ -42,7 +42,7 @@ for filename in options.filenames:
   results = damask.DADF5(filename)
   
   if results.structured:                                                                            # for grid solvers use rectilinear grid
-    grid = vtk.vtkRectilineagrid()
+    grid = vtk.vtkRectilinearGrid()
     coordArray = [vtk.vtkDoubleArray(),
                   vtk.vtkDoubleArray(),
                   vtk.vtkDoubleArray(),
@@ -66,7 +66,7 @@ for filename in options.filenames:
       for i in f['/geometry/T_c']:
         grid.InsertNextCell(vtk.VTK_HEXAHEDRON,8,i-1)
 
-
+  N_digits = int(np.floor(np.log10(int(results.increments[-1][3:]))))+1
   for i,inc in enumerate(results.iter_visible('increments')):
     print('Output step {}/{}'.format(i+1,len(results.increments)))
     vtk_data = []
@@ -74,7 +74,6 @@ for filename in options.filenames:
     results.set_visible('materialpoints',False)
     results.set_visible('constituents',  True)
     for label in options.con:
-      
       for p in results.iter_visible('con_physics'):
         if p != 'generic':
           for c in results.iter_visible('constituents'):
@@ -120,14 +119,22 @@ for filename in options.filenames:
           vtk_data[-1].SetName('1_'+x[0].split('/',1)[1])
           grid.GetCellData().AddArray(vtk_data[-1])
           
-    writer = vtk.vtkXMLRectilineagridWriter() if results.structured else \
+    writer = vtk.vtkXMLRectilinearGridWriter() if results.structured else \
              vtk.vtkXMLUnstructuredGridWriter()
 
+    results.set_visible('constituents',  False)
+    results.set_visible('materialpoints',False)
+    x = results.get_dataset_location('u_n')
+    vtk_data.append(numpy_support.numpy_to_vtk(num_array=results.read_dataset(x,0),deep=True,array_type=vtk.VTK_DOUBLE))
+    vtk_data[-1].SetName('u')
+    grid.GetPointData().AddArray(vtk_data[-1])
     
     dirname  = os.path.abspath(os.path.join(os.path.dirname(filename),options.dir))
     if not os.path.isdir(dirname):
       os.mkdir(dirname,0o755)
-    file_out = '{}_{}.{}'.format(os.path.splitext(os.path.split(filename)[-1])[0],inc,writer.GetDefaultFileExtension())
+    file_out = '{}_inc{}.{}'.format(os.path.splitext(os.path.split(filename)[-1])[0],
+                                    inc[3:].zfill(N_digits),
+                                    writer.GetDefaultFileExtension())
     
     writer.SetCompressorTypeToZLib()
     writer.SetDataModeToBinary()

processing/post/DADF5_vtk_points.py

@@ -52,6 +52,7 @@ for filename in options.filenames:
   Polydata.SetVerts(Vertices)
   Polydata.Modified()
   
+  N_digits = int(np.floor(np.log10(int(results.increments[-1][3:]))))+1
   for i,inc in enumerate(results.iter_visible('increments')):
     print('Output step {}/{}'.format(i+1,len(results.increments)))
     vtk_data = []
@@ -111,7 +112,9 @@ for filename in options.filenames:
     dirname  = os.path.abspath(os.path.join(os.path.dirname(filename),options.dir))
     if not os.path.isdir(dirname):
       os.mkdir(dirname,0o755)
-    file_out = '{}_{}.{}'.format(os.path.splitext(os.path.split(filename)[-1])[0],inc,writer.GetDefaultFileExtension())
+    file_out = '{}_inc{}.{}'.format(os.path.splitext(os.path.split(filename)[-1])[0],
+                                   inc[3:].zfill(N_digits),
+                                   writer.GetDefaultFileExtension())
     
     writer.SetCompressorTypeToZLib()
     writer.SetDataModeToBinary()

processing/post/DADF5toDREAM3D.py

@@ -49,7 +49,7 @@ Phase_types = {'Primary': 0} #further additions to these can be done by looking
 # --------------------------------------------------------------------
 parser = argparse.ArgumentParser(description='Creating a file for DREAM3D from DAMASK data')
 parser.add_argument('filenames',nargs='+',help='HDF5 based output file')
-parser.add_argument('--inc',nargs='+',help='Increment for which DREAM3D to be used, eg. 00025',type=int)
+parser.add_argument('--inc',nargs='+',help='Increment for which DREAM3D to be used, eg. 25',type=int)
 parser.add_argument('-d','--dir', dest='dir',default='postProc',metavar='string',
                     help='name of subdirectory to hold output')
 
@@ -59,15 +59,13 @@ options = parser.parse_args()
 # loop over input files
 for filename in options.filenames:
   f = damask.DADF5(filename)  #DAMASK output file
-  count = 0
+  for increment in options.inc:
-  for increment in f.increments:
+    f.set_by_increment(increment,increment)
-    if int(increment[3:]) not in options.inc: 
+    if len(f.visible['increments']) == 0:
-      count = count + 1
       continue
 
     #-------output file creation-------------------------------------
     dirname  = os.path.abspath(os.path.join(os.path.dirname(filename),options.dir))
-    print(dirname)
     try:
       os.mkdir(dirname)
     except FileExistsError:
@@ -90,11 +88,10 @@ for filename in options.filenames:
     # Phase information of DREAM.3D is constituent ID in DAMASK
     o[cell_data_label + '/Phases'] = f.get_constituent_ID().reshape(tuple(f.grid)+(1,))  
     # Data quaternions
-    DAMASK_quaternion = f.read_dataset(f.get_dataset_location('orientation'),0)
+    DAMASK_quaternion = f.read_dataset(f.get_dataset_location('orientation'))
-    DREAM_3D_quaternion = np.empty((np.prod(f.grid),4),dtype=np.float32)
     # Convert: DAMASK uses P = -1, DREAM.3D uses P = +1. Also change position of imagninary part
     DREAM_3D_quaternion = np.hstack((-DAMASK_quaternion['x'],-DAMASK_quaternion['y'],-DAMASK_quaternion['z'],
-                                      DAMASK_quaternion['w']))
+                                      DAMASK_quaternion['w'])).astype(np.float32)
     o[cell_data_label + '/Quats'] = DREAM_3D_quaternion.reshape(tuple(f.grid)+(4,))
     
     # Attributes to CellData group
@@ -109,10 +106,12 @@ for filename in options.filenames:
     # phase attributes
     o[cell_data_label + '/Phases'].attrs['ComponentDimensions'] = np.array([1],np.uint64)
     o[cell_data_label + '/Phases'].attrs['ObjectType']          = 'DataArray<int32_t>'
+    o[cell_data_label + '/Phases'].attrs['TupleDimensions']     = f.grid.astype(np.uint64)
     
     # Quats attributes
     o[cell_data_label + '/Quats'].attrs['ComponentDimensions'] = np.array([4],np.uint64)
     o[cell_data_label + '/Quats'].attrs['ObjectType']          = 'DataArray<float>'        
+    o[cell_data_label + '/Quats'].attrs['TupleDimensions']     = f.grid.astype(np.uint64)
    
    # Create EnsembleAttributeMatrix
     ensemble_label = data_container_label + '/EnsembleAttributeMatrix' 

processing/post/addCauchy.py

@@ -2,10 +2,9 @@
 
 import os
 import sys
+from io import StringIO
 from optparse import OptionParser
 
-import numpy as np
-
 import damask
 
 
@@ -36,54 +35,15 @@ parser.set_defaults(defgrad = 'f',
                    )
 
 (options,filenames) = parser.parse_args()
-
-# --- loop over input files -------------------------------------------------------------------------
-
 if filenames == []: filenames = [None]
 
 for name in filenames:
-  try:
-    table = damask.ASCIItable(name = name, buffered = False)
-  except:
-    continue
     damask.util.report(scriptName,name)
 
-# ------------------------------------------ read header ------------------------------------------
+    table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
+    table.add('Cauchy',
+              damask.mechanics.Cauchy(table.get(options.defgrad).reshape(-1,3,3),
+                                      table.get(options.stress ).reshape(-1,3,3)).reshape(-1,9),
+              scriptID+' '+' '.join(sys.argv[1:]))
 
-  table.head_read()
+    table.to_ASCII(sys.stdout if name is None else name)
-
-# ------------------------------------------ sanity checks ----------------------------------------
-
-  errors = []
-  column = {}
-  
-  for tensor in [options.defgrad,options.stress]:
-    dim = table.label_dimension(tensor)
-    if   dim <  0: errors.append('column {} not found.'.format(tensor))
-    elif dim != 9: errors.append('column {} is not a tensor.'.format(tensor))
-    else:
-      column[tensor] = table.label_index(tensor)
-
-  if errors != []:
-    damask.util.croak(errors)
-    table.close(dismiss = True)
-    continue
-
-# ------------------------------------------ assemble header --------------------------------------
-
-  table.info_append(scriptID + '\t' + ' '.join(sys.argv[1:]))
-  table.labels_append(['{}_Cauchy'.format(i+1) for i in range(9)])                                  # extend ASCII header with new labels
-  table.head_write()
-
-# ------------------------------------------ process data ------------------------------------------
-
-  outputAlive = True
-  while outputAlive and table.data_read():                                                          # read next data line of ASCII table
-    F = np.array(list(map(float,table.data[column[options.defgrad]:column[options.defgrad]+9])),'d').reshape(3,3)
-    P = np.array(list(map(float,table.data[column[options.stress ]:column[options.stress ]+9])),'d').reshape(3,3)
-    table.data_append(list(1.0/np.linalg.det(F)*np.dot(P,F.T).reshape(9)))                          # [Cauchy] = (1/det(F)) * [P].[F_transpose]
-    outputAlive = table.data_write()                                                                # output processed line
-
-# ------------------------------------------ output finalization -----------------------------------
-
-  table.close()                                                                                     # close input ASCII table (works for stdin)

processing/post/addDeterminant.py

@@ -2,22 +2,16 @@
 
 import os
 import sys
+from io import StringIO
 from optparse import OptionParser
 
+import numpy as np
+
 import damask
 
-
 scriptName = os.path.splitext(os.path.basename(__file__))[0]
 scriptID   = ' '.join([scriptName,damask.version])
 
-def determinant(m):
-  return  +m[0]*m[4]*m[8] \
-          +m[1]*m[5]*m[6] \
-          +m[2]*m[3]*m[7] \
-          -m[2]*m[4]*m[6] \
-          -m[1]*m[3]*m[8] \
-          -m[0]*m[5]*m[7]
-
 
 # --------------------------------------------------------------------
 #                                MAIN
@@ -34,61 +28,18 @@ parser.add_option('-t','--tensor',
                   help = 'heading of columns containing tensor field values')
 
 (options,filenames) = parser.parse_args()
+if filenames == []: filenames = [None]
 
 if options.tensor is None:
   parser.error('no data column specified.')
 
-# --- loop over input files -------------------------------------------------------------------------
-
-if filenames == []: filenames = [None]
-
 for name in filenames:
-  try:
-    table = damask.ASCIItable(name = name,
-                              buffered = False)
-  except: continue
     damask.util.report(scriptName,name)
 
-# ------------------------------------------ read header ------------------------------------------
+    table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
+    for tensor in options.tensor:
+         table.add('det({})'.format(tensor),
+                   np.linalg.det(table.get(tensor).reshape(-1,3,3)),
+                   scriptID+' '+' '.join(sys.argv[1:]))
 
-  table.head_read()
+    table.to_ASCII(sys.stdout if name is None else name)
-
-# ------------------------------------------ sanity checks ----------------------------------------
-
-  items = {
-            'tensor': {'dim': 9, 'shape': [3,3], 'labels':options.tensor, 'column': []},
-          }
-  errors  = []
-  remarks = []
-  
-  for type, data in items.items():
-    for what in data['labels']:
-      dim = table.label_dimension(what)
-      if dim != data['dim']: remarks.append('column {} is not a {}...'.format(what,type))
-      else:
-        items[type]['column'].append(table.label_index(what))
-        table.labels_append('det({})'.format(what))                                                 # extend ASCII header with new labels
-
-  if remarks != []: damask.util.croak(remarks)
-  if errors  != []:
-    damask.util.croak(errors)
-    table.close(dismiss = True)
-    continue
-
-# ------------------------------------------ assemble header --------------------------------------
-
-  table.info_append(scriptID + '\t' + ' '.join(sys.argv[1:]))
-  table.head_write()
-
-# ------------------------------------------ process data ------------------------------------------
-
-  outputAlive = True
-  while outputAlive and table.data_read():                                                          # read next data line of ASCII table
-    for type, data in items.items():
-      for column in data['column']:
-        table.data_append(determinant(list(map(float,table.data[column: column+data['dim']]))))
-    outputAlive = table.data_write()                                                                # output processed line
-
-# ------------------------------------------ output finalization -----------------------------------
-
-  table.close()                                                                                     # close input ASCII table (works for stdin)

processing/post/addDeviator.py

@@ -2,6 +2,7 @@
 
 import os
 import sys
+from io import StringIO
 from optparse import OptionParser
 
 import damask
@@ -9,17 +10,6 @@ import damask
 scriptName = os.path.splitext(os.path.basename(__file__))[0]
 scriptID   = ' '.join([scriptName,damask.version])
 
-oneThird = 1.0/3.0
-
-def deviator(m,spherical = False):                                                                  # Careful, do not change the value of m, its intent(inout)!
-  sph = oneThird*(m[0]+m[4]+m[8])
-  dev = [
-           m[0]-sph,  m[1],     m[2],
-           m[3],      m[4]-sph, m[5],
-           m[6],      m[7],     m[8]-sph,
-        ]
-  return dev,sph if spherical else dev
-
 
 # --------------------------------------------------------------------
 #                                MAIN
@@ -40,67 +30,22 @@ parser.add_option('-s','--spherical',
                   help = 'report spherical part of tensor (hydrostatic component, pressure)')
 
 (options,filenames) = parser.parse_args()
+if filenames == []: filenames = [None]
 
 if options.tensor is None:
     parser.error('no data column specified...')
 
-# --- loop over input files -------------------------------------------------------------------------
-
-if filenames == []: filenames = [None]
-
 for name in filenames:
-  try:
-    table = damask.ASCIItable(name = name, buffered = False)
-  except:
-    continue
     damask.util.report(scriptName,name)
     
-# ------------------------------------------ read header ------------------------------------------
+    table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
+    for tensor in options.tensor:
+         table.add('dev({})'.format(tensor),
+                   damask.mechanics.deviatoric_part(table.get(tensor).reshape(-1,3,3)).reshape((-1,9)),
+                   scriptID+' '+' '.join(sys.argv[1:]))
+         if options.spherical:
+             table.add('sph({})'.format(tensor),
+                       damask.mechanics.spherical_part(table.get(tensor).reshape(-1,3,3)),
+                       scriptID+' '+' '.join(sys.argv[1:]))
 
-  table.head_read()
+    table.to_ASCII(sys.stdout if name is None else name)
-
-# ------------------------------------------ sanity checks ----------------------------------------
-
-  items = {
-            'tensor': {'dim': 9, 'shape': [3,3], 'labels':options.tensor, 'active':[], 'column': []},
-          }
-  errors  = []
-  remarks = []
-  column = {}
-  
-  for type, data in items.items():
-    for what in data['labels']:
-      dim = table.label_dimension(what)
-      if dim != data['dim']: remarks.append('column {} is not a {}.'.format(what,type))
-      else:
-        items[type]['active'].append(what)
-        items[type]['column'].append(table.label_index(what))
-
-  if remarks != []: damask.util.croak(remarks)
-  if errors  != []:
-    damask.util.croak(errors)
-    table.close(dismiss = True)
-    continue
-
-# ------------------------------------------ assemble header --------------------------------------
-
-  table.info_append(scriptID + '\t' + ' '.join(sys.argv[1:]))
-  for type, data in items.items():
-    for label in data['active']:
-      table.labels_append(['{}_dev({})'.format(i+1,label) for i in range(data['dim'])] + \
-                         (['sph({})'.format(label)] if options.spherical else []))                  # extend ASCII header with new labels
-  table.head_write()
-
-# ------------------------------------------ process data ------------------------------------------
-
-  outputAlive = True
-  while outputAlive and table.data_read():                                                          # read next data line of ASCII table
-    for type, data in items.items():
-      for column in data['column']:
-        table.data_append(deviator(list(map(float,table.data[column:
-                                                        column+data['dim']])),options.spherical))
-    outputAlive = table.data_write()                                                                # output processed line
-
-# ------------------------------------------ output finalization -----------------------------------
-
-  table.close()                                                                                     # close input ASCII table (works for stdin)

processing/post/addInfo.py

@@ -1,6 +1,8 @@
 #!/usr/bin/env python3
 
 import os
+import sys
+from io import StringIO
 from optparse import OptionParser
 
 import damask
@@ -24,35 +26,16 @@ parser.add_option('-i',
                   dest = 'info', action = 'extend', metavar = '<string LIST>',
                   help    = 'items to add')
 
-
 (options,filenames) = parser.parse_args()
+if filenames == []: filenames = [None]
 
 if options.info is None:
   parser.error('no info specified.')
 
-# --- loop over input files ------------------------------------------------------------------------
-
-if filenames == []: filenames = [None]
-
 for name in filenames:
-  try:    table = damask.ASCIItable(name = name,
-                                    buffered = False)
-  except: continue
     damask.util.report(scriptName,name)
 
-# ------------------------------------------ assemble header ---------------------------------------
+    table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
+    table.comments += options.info
 
-  table.head_read()
+    table.to_ASCII(sys.stdout if name is None else name)
-  table.info_append(options.info)
-  table.head_write()
-
-# ------------------------------------------ pass through data -------------------------------------
-
-  outputAlive = True
-
-  while outputAlive and table.data_read():                                                          # read next data line of ASCII table
-    outputAlive = table.data_write()                                                                # output processed line
-
-# ------------------------------------------ output finalization -----------------------------------
-
-  table.close()                                                                                     # close ASCII tables

processing/post/addMises.py

@@ -2,10 +2,8 @@
 
 import os
 import sys
+from io import StringIO
 from optparse import OptionParser
-from collections import OrderedDict
-
-import numpy as np
 
 import damask
 
@@ -13,15 +11,6 @@ import damask
 scriptName = os.path.splitext(os.path.basename(__file__))[0]
 scriptID   = ' '.join([scriptName,damask.version])
 
-def Mises(what,tensor):
-
-  dev = tensor - np.trace(tensor)/3.0*np.eye(3)
-  symdev = 0.5*(dev+dev.T)
-  return np.sqrt(np.sum(symdev*symdev.T)*
-        {
-         'stress': 3.0/2.0,
-         'strain': 2.0/3.0,
-         }[what.lower()])
 
 # --------------------------------------------------------------------
 #                                MAIN
@@ -49,60 +38,19 @@ parser.set_defaults(strain = [],
 if options.stress is [] and options.strain is []:
     parser.error('no data column specified...')
 
-# --- loop over input files -------------------------------------------------------------------------
-
 if filenames == []: filenames = [None]
 
 for name in filenames:
-  try:
-    table = damask.ASCIItable(name = name,
-                              buffered = False)
-  except: continue
     damask.util.report(scriptName,name)
 
-# ------------------------------------------ read header ------------------------------------------
+    table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
+    for strain in options.strain:
+        table.add('Mises({})'.format(strain),
+                  damask.mechanics.Mises_strain(damask.mechanics.symmetric(table.get(strain).reshape(-1,3,3))),
+                  scriptID+' '+' '.join(sys.argv[1:]))
+    for stress in options.stress:
+        table.add('Mises({})'.format(stress),
+                  damask.mechanics.Mises_stress(damask.mechanics.symmetric(table.get(stress).reshape(-1,3,3))),
+                  scriptID+' '+' '.join(sys.argv[1:]))
     
-  table.head_read()
+    table.to_ASCII(sys.stdout if name is None else name)
-
-# ------------------------------------------ sanity checks ----------------------------------------
-
-  items = OrderedDict([
-            ('strain', {'dim': 9, 'shape': [3,3], 'labels':options.strain, 'active':[], 'column': []}),
-            ('stress', {'dim': 9, 'shape': [3,3], 'labels':options.stress, 'active':[], 'column': []})
-          ])
-  errors  = []
-  remarks = []
-  
-  for type, data in items.items():
-    for what in data['labels']:
-      dim = table.label_dimension(what)
-      if dim != data['dim']: remarks.append('column {} is not a {}...'.format(what,type))
-      else:
-        items[type]['active'].append(what)
-        items[type]['column'].append(table.label_index(what))
-        table.labels_append('Mises({})'.format(what))                                               # extend ASCII header with new labels
-
-  if remarks != []: damask.util.croak(remarks)
-  if errors  != []:
-    damask.util.croak(errors)
-    table.close(dismiss = True)
-    continue
-
-# ------------------------------------------ assemble header --------------------------------------
-
-  table.info_append(scriptID + '\t' + ' '.join(sys.argv[1:]))
-  table.head_write()
-
-# ------------------------------------------ process data ------------------------------------------
-
-  outputAlive = True
-  while outputAlive and table.data_read():                                                          # read next data line of ASCII table
-    for type, data in items.items():
-      for column in data['column']:
-        table.data_append(Mises(type,
-                                np.array(table.data[column:column+data['dim']],'d').reshape(data['shape'])))
-    outputAlive = table.data_write()                                                                # output processed line
-
-# ------------------------------------------ output finalization -----------------------------------
-
-  table.close()                                                                                     # close input ASCII table (works for stdin)

processing/post/addPK2.py

@@ -2,10 +2,9 @@
 
 import os
 import sys
+from io import StringIO
 from optparse import OptionParser
 
-import numpy as np
-
 import damask
 
 
@@ -36,53 +35,16 @@ parser.set_defaults(defgrad = 'f',
                    )
 
 (options,filenames) = parser.parse_args()
-
-# --- loop over input files -------------------------------------------------------------------------
-
 if filenames == []: filenames = [None]
 
 for name in filenames:
-  try:
-    table = damask.ASCIItable(name = name,
-                              buffered = False)
-  except: continue
     damask.util.report(scriptName,name)
 
-# ------------------------------------------ read header ------------------------------------------
+    table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
 
-  table.head_read()
+    table.add('S',
+              damask.mechanics.PK2(table.get(options.defgrad).reshape(-1,3,3),
+                                   table.get(options.stress ).reshape(-1,3,3)).reshape(-1,9),
+              scriptID+' '+' '.join(sys.argv[1:]))
 
-# ------------------------------------------ sanity checks ----------------------------------------
+    table.to_ASCII(sys.stdout if name is None else name)
-
-  errors = []
-  column = {}
-  
-  for tensor in [options.defgrad,options.stress]:
-    dim = table.label_dimension(tensor)
-    if   dim <  0: errors.append('column {} not found.'.format(tensor))
-    elif dim != 9: errors.append('column {} is not a tensor.'.format(tensor))
-    else:
-      column[tensor] = table.label_index(tensor)
-
-  if errors != []:
-    damask.util.croak(errors)
-    table.close(dismiss = True)
-    continue
-
-# ------------------------------------------ assemble header --------------------------------------
-
-  table.info_append(scriptID + '\t' + ' '.join(sys.argv[1:]))
-  table.labels_append(['{}_S'.format(i+1) for i in range(9)])                                       # extend ASCII header with new labels
-  table.head_write()
-
-# ------------------------------------------ process data ------------------------------------------
-  outputAlive = True
-  while outputAlive and table.data_read():                                                          # read next data line of ASCII table
-    F = np.array(list(map(float,table.data[column[options.defgrad]:column[options.defgrad]+9])),'d').reshape(3,3)
-    P = np.array(list(map(float,table.data[column[options.stress ]:column[options.stress ]+9])),'d').reshape(3,3)
-    table.data_append(list(np.dot(np.linalg.inv(F),P).reshape(9)))                                  # [S] =[P].[F-1]
-    outputAlive = table.data_write()                                                                # output processed line
-
-# ------------------------------------------ output finalization -----------------------------------
-
-  table.close()                                                                                     # close input ASCII table (works for stdin)

processing/post/mentat_colorMap.py

@@ -1,150 +0,0 @@
-#!/usr/bin/env python2.7
-# -*- coding: UTF-8 no BOM -*-
-
-import os
-import sys
-from optparse import OptionParser
-
-import damask
-
-
-scriptName = os.path.splitext(os.path.basename(__file__))[0]
-scriptID   = ' '.join([scriptName,damask.version])
-
-# -----------------------------
-def outMentat(cmd,locals):
-    if cmd[0:3] == '(!)':
-        exec(cmd[3:])
-    elif cmd[0:3] == '(?)':
-        cmd = eval(cmd[3:])
-        py_mentat.py_send(cmd)
-    else:
-        py_mentat.py_send(cmd)
-    return
-
-
-
-# -----------------------------
-def outStdout(cmd,locals):
-    if cmd[0:3] == '(!)':
-        exec(cmd[3:])
-    elif cmd[0:3] == '(?)':
-        cmd = eval(cmd[3:])
-        print(cmd)
-    else:
-        print(cmd)
-    return
-
-
-
-# -----------------------------
-def output(cmds,locals,dest):
-    for cmd in cmds:
-        if isinstance(cmd,list):
-            output(cmd,locals,dest)
-        else:
-            {\
-            'Mentat': outMentat,\
-            'Stdout': outStdout,\
-            }[dest](cmd,locals)
-    return
-
-
-
-# -----------------------------
-def colorMap(colors,baseIdx=32):
-    cmds = [ "*color %i %f %f %f"%(idx+baseIdx,color[0],color[1],color[2]) 
-             for idx,color in enumerate(colors) ]    
-    return cmds
-    
-
-# -----------------------------
-# MAIN FUNCTION STARTS HERE
-# -----------------------------
-
-parser = OptionParser(option_class=damask.extendableOption,
-usage="%prog [options] predefinedScheme | (lower_h,s,l upper_h,s,l)", description = """
-Changes the color map in MSC.Mentat. 
-
-Interpolates colors between "lower_hsl" and "upper_hsl". 
-
-""", version = scriptID)
-
-parser.add_option("-i","--inverse", action = "store_true", 
-                  dest = "inverse",
-                  help = "invert legend")
-parser.add_option(     "--palette", action = "store_true", 
-                  dest = "palette",
-                  help = "output plain rgb palette integer values (0-255)")
-parser.add_option(     "--palettef", action = "store_true", 
-                  dest = "palettef",
-                  help = "output plain rgb palette float values (0.0-1.0)")
-parser.add_option("-p", "--port", type = "int",
-                  dest = "port",
-                  metavar ='int',
-                  help = "Mentat connection port [%default]")
-parser.add_option("-b", "--baseindex", type = "int",
-                  metavar ='int',
-                  dest = "baseIdx",
-                  help = "base index of colormap [%default]")
-parser.add_option("-n", "--colorcount", type = "int",
-                  metavar ='int',
-                  dest = "colorcount",
-                  help = "number of colors [%default]")
-parser.add_option("-v", "--verbose", action="store_true",
-                  dest = "verbose",
-                  help = "write Mentat command stream also to STDOUT")
-
-parser.set_defaults(port = 40007)
-parser.set_defaults(baseIdx = 32)
-parser.set_defaults(colorcount = 32)
-parser.set_defaults(inverse   = False)
-parser.set_defaults(palette   = False)
-parser.set_defaults(palettef  = False)
-parser.set_defaults(verbose   = False)
-
-msg = []
-
-(options, colors) = parser.parse_args()
-
-if len(colors) == 0:
-  parser.error('missing color information')
-  
-elif len(colors) == 1:
-  theMap = damask.Colormap(predefined = colors[0])
-
-elif len(colors) == 2:
-  theMap = damask.Colormap(damask.Color('HSL',map(float, colors[0].split(','))),
-                           damask.Color('HSL',map(float, colors[1].split(','))) )
-
-else:
-  theMap = damask.Colormap()
-
-if options.inverse:
-  theMap = theMap.invert()
-
-if options.palettef:
-  print(theMap.export(format='raw',steps=options.colorcount))
-elif options.palette:
-  for theColor in theMap.export(format='list',steps=options.colorcount):
-    print('\t'.join(map(lambda x: str(int(255*x)),theColor)))
-else:                                                                                               # connect to Mentat and change colorMap
-  sys.path.append(damask.solver.Marc().libraryPath())
-  try:
-    import py_mentat
-    print('waiting to connect...')
-    py_mentat.py_connect('',options.port)
-    print('connected...')
-    mentat = True
-  except:
-    sys.stderr.write('warning: no valid Mentat release found\n')
-    mentat = False
-
-  outputLocals = {}
-  cmds = colorMap(theMap.export(format='list',steps=options.colorcount),options.baseIdx)
-  if mentat:
-    output(['*show_table']+cmds+['*show_model *redraw'],outputLocals,'Mentat')
-    py_mentat.py_disconnect()
-  
-  if options.verbose:
-    output(cmds,outputLocals,'Stdout')

processing/post/reLabel.py

@@ -2,8 +2,8 @@
 
 import os
 import sys
+from io import StringIO
 from optparse import OptionParser
-import re
 
 import damask
 
@@ -35,62 +35,18 @@ parser.set_defaults(label = [],
                    )
 
 (options,filenames) = parser.parse_args()
-
-pattern = [re.compile('^()(.+)$'),                                                                # label pattern for scalar
-           re.compile('^(\d+_)?(.+)$'),                                                           # label pattern for multidimension
-          ]
-
-# --- loop over input files -------------------------------------------------------------------------
-
 if filenames == []: filenames = [None]
 
+if len(options.label) != len(options.substitute):
+    parser.error('number of column labels and substitutes do not match.')
+
 for name in filenames:
-  try:    table = damask.ASCIItable(name = name,
-                                    buffered = False)
-  except: continue
     damask.util.report(scriptName,name)
 
-# ------------------------------------------ read header ------------------------------------------  
+    table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
+    for i,label in enumerate(options.label):
+        table.rename(label,
+                     options.substitute[i],
+                     scriptID+' '+' '.join(sys.argv[1:]))
 
-  table.head_read()
+    table.to_ASCII(sys.stdout if name is None else name)
-
-# ------------------------------------------ process labels ---------------------------------------  
-
-  errors  = []
-  remarks = []
-
-  if len(options.label) == 0:
-    errors.append('no labels specified.')
-  elif len(options.label) != len(options.substitute):
-    errors.append('mismatch between number of labels ({}) and substitutes ({}).'.format(len(options.label),
-                                                                                        len(options.substitute)))
-  else:
-    indices    = table.label_index    (options.label)
-    dimensions = table.label_dimension(options.label)
-    for i,index in enumerate(indices):
-      if index == -1: remarks.append('label "{}" not present...'.format(options.label[i]))
-      else:
-        m = pattern[int(dimensions[i]>1)].match(table.tags[index])                                  # isolate label name
-        for j in range(dimensions[i]):
-          table.tags[index+j] = table.tags[index+j].replace(m.group(2),options.substitute[i])       # replace name with substitute
-
-  if remarks != []: damask.util.croak(remarks)
-  if errors  != []:
-    damask.util.croak(errors)
-    table.close(dismiss = True)
-    continue
-
-# ------------------------------------------ assemble header ---------------------------------------  
-
-  table.info_append(scriptID + '\t' + ' '.join(sys.argv[1:]))
-  table.head_write()
-
-# ------------------------------------------ process data ------------------------------------------  
-
-  outputAlive = True
-  while outputAlive and table.data_read():                                                          # read next data line of ASCII table
-    outputAlive = table.data_write()                                                                # output processed line
-
-# ------------------------------------------ output finalization -----------------------------------  
-
-  table.close()                                                                                     # close ASCII tables

processing/post/scaleData.py

@@ -2,10 +2,9 @@
 
 import os
 import sys
+from io import StringIO
 from optparse import OptionParser
 
-import numpy as np
-
 import damask
 
 
@@ -23,7 +22,7 @@ Uniformly scale column values by given factor.
 """, version = scriptID)
 
 parser.add_option('-l','--label',
-                  dest = 'label',
+                  dest = 'labels',
                   action = 'extend', metavar = '<string LIST>',
                   help  ='column(s) to scale')
 parser.add_option('-f','--factor',
@@ -32,61 +31,21 @@ parser.add_option('-f','--factor',
                   help = 'factor(s) per column')
 
 parser.set_defaults(label  = [],
-                   )
+                    factor = [])
 
 (options,filenames) = parser.parse_args()
-
-if len(options.label) != len(options.factor):
-  parser.error('number of column labels and factors do not match.')
-
-# --- loop over input files -------------------------------------------------------------------------
-
 if filenames == []: filenames = [None]
 
+if len(options.labels) != len(options.factor):
+    parser.error('number of column labels and factors do not match.')
+
 for name in filenames:
-  try:
-    table = damask.ASCIItable(name = name,
-                              buffered = False)
-  except: continue
     damask.util.report(scriptName,name)
 
-# ------------------------------------------ read header ------------------------------------------
+    table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
+    for i,label in enumerate(options.labels):
+        table.set(label,
+                  table.get(label)*float(options.factor[i]),
+                  scriptID+' '+' '.join(sys.argv[1:]))
 
-  table.head_read()
+    table.to_ASCII(sys.stdout if name is None else name)
-
-  errors  = []
-  remarks = []
-  columns  = []
-  dims     = []
-  factors  = []
-
-  for what,factor in zip(options.label,options.factor):
-    col = table.label_index(what)
-    if col < 0: remarks.append('column {} not found...'.format(what,type))
-    else:
-      columns.append(col)
-      factors.append(float(factor))
-      dims.append(table.label_dimension(what))
-
-  if remarks != []: damask.util.croak(remarks)
-  if errors  != []:
-    damask.util.croak(errors)
-    table.close(dismiss = True)
-    continue
-       
-# ------------------------------------------ assemble header ---------------------------------------  
-
-  table.info_append(scriptID + '\t' + ' '.join(sys.argv[1:]))
-  table.head_write()
-
-# ------------------------------------------ process data ------------------------------------------
-
-  outputAlive = True
-  while outputAlive and table.data_read():                                                          # read next data line of ASCII table
-    for col,dim,factor in zip(columns,dims,factors):                                                # loop over items
-      table.data[col:col+dim] = factor * np.array(table.data[col:col+dim],'d')
-    outputAlive = table.data_write()                                                                # output processed line
-
-# ------------------------------------------ output finalization -----------------------------------  
-
-  table.close()                                                                                     # close ASCII tables

processing/post/shiftData.py

@@ -2,10 +2,9 @@
 
 import os
 import sys
+from io import StringIO
 from optparse import OptionParser
 
-import numpy as np
-
 import damask
 
 
@@ -23,7 +22,7 @@ Uniformly shift column values by given offset.
 """, version = scriptID)
 
 parser.add_option('-l','--label',
-                  dest = 'label',
+                  dest = 'labels',
                   action = 'extend', metavar = '<string LIST>',
                   help  ='column(s) to shift')
 parser.add_option('-o','--offset',
@@ -32,61 +31,21 @@ parser.add_option('-o','--offset',
                   help = 'offset(s) per column')
 
 parser.set_defaults(label  = [],
-                   )
+                    offset = [])
 
 (options,filenames) = parser.parse_args()
-
-if len(options.label) != len(options.offset):
-  parser.error('number of column labels and offsets do not match.')
-
-# --- loop over input files -------------------------------------------------------------------------
-
 if filenames == []: filenames = [None]
 
+if len(options.labels) != len(options.offset):
+    parser.error('number of column labels and offsets do not match.')
+
 for name in filenames:
-  try:
-    table = damask.ASCIItable(name = name,
-                              buffered = False)
-  except: continue
     damask.util.report(scriptName,name)
 
-# ------------------------------------------ read header ------------------------------------------
+    table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
+    for i,label in enumerate(options.labels):
+        table.set(label,
+                  table.get(label)+float(options.offset[i]),
+                  scriptID+' '+' '.join(sys.argv[1:]))
 
-  table.head_read()
+    table.to_ASCII(sys.stdout if name is None else name)
-
-  errors  = []
-  remarks = []
-  columns  = []
-  dims     = []
-  offsets  = []
-
-  for what,offset in zip(options.label,options.offset):
-    col = table.label_index(what)
-    if col < 0: remarks.append('column {} not found...'.format(what,type))
-    else:
-      columns.append(col)
-      offsets.append(float(offset))
-      dims.append(table.label_dimension(what))
-
-  if remarks != []: damask.util.croak(remarks)
-  if errors  != []:
-    damask.util.croak(errors)
-    table.close(dismiss = True)
-    continue
-       
-# ------------------------------------------ assemble header ---------------------------------------  
-
-  table.info_append(scriptID + '\t' + ' '.join(sys.argv[1:]))
-  table.head_write()
-
-# ------------------------------------------ process data ------------------------------------------
-
-  outputAlive = True
-  while outputAlive and table.data_read():                                                          # read next data line of ASCII table
-    for col,dim,offset in zip(columns,dims,offsets):                                                # loop over items
-      table.data[col:col+dim] = offset + np.array(table.data[col:col+dim],'d')
-    outputAlive = table.data_write()                                                                # output processed line
-
-# ------------------------------------------ output finalization -----------------------------------  
-
-  table.close()                                                                                     # close ASCII tables

processing/post/sortTable.py

@@ -2,10 +2,9 @@
 
 import os
 import sys
+from io import StringIO
 from optparse import OptionParser
 
-import numpy as np
-
 import damask
 
 
@@ -26,7 +25,7 @@ With coordinates in columns "x", "y", and "z"; sorting with x slowest and z fast
 
 
 parser.add_option('-l','--label',
-                  dest   = 'keys',
+                  dest   = 'labels',
                   action = 'extend', metavar = '<string LIST>',
                   help   = 'list of column labels (a,b,c,...)')
 parser.add_option('-r','--reverse',
@@ -38,42 +37,14 @@ parser.set_defaults(reverse = False,
                    )
 
 (options,filenames) = parser.parse_args()
-
-
-# --- loop over input files -------------------------------------------------------------------------
-
 if filenames == []: filenames = [None]
 
+if options.labels is None:
+    parser.error('no labels specified.')
 for name in filenames:
-  try:    table = damask.ASCIItable(name = name,
-                                    buffered = False)
-  except: continue
     damask.util.report(scriptName,name)
 
-# ------------------------------------------ assemble header ---------------------------------------  
+    table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
+    table.sort_by(options.labels,not options.reverse)
 
-  table.head_read()
+    table.to_ASCII(sys.stdout if name is None else name)
-  table.info_append(scriptID + '\t' + ' '.join(sys.argv[1:]))
-  table.head_write()
-
-# ------------------------------------------ process data ---------------------------------------  
-
-  table.data_readArray()
-
-  keys = table.labels(raw = True)[::-1] if options.keys is None else options.keys[::-1]             # numpy sorts with most significant column as last
-
-  cols    = []
-  remarks = []
-  for i,column in enumerate(table.label_index(keys)):
-    if column < 0: remarks.append('label "{}" not present...'.format(keys[i]))
-    else:          cols += [table.data[:,column]]
-  if remarks != []: damask.util.croak(remarks)
-  
-  ind = np.lexsort(cols) if cols != [] else np.arange(table.data.shape[0])
-  if options.reverse: ind = ind[::-1]
-
-# ------------------------------------------ output result ---------------------------------------  
-
-  table.data = table.data[ind]
-  table.data_writeArray()
-  table.close()                                                                                     # close ASCII table

processing/pre/abq_addUserOutput.py

@@ -1,167 +0,0 @@
-#!/usr/bin/env python2.7
-# -*- coding: UTF-8 no BOM -*-
-
-import sys,os,re
-from optparse import OptionParser
-import damask
-
-scriptName = os.path.splitext(os.path.basename(__file__))[0]
-scriptID   = ' '.join([scriptName,damask.version])
-
-# -----------------------------
-def ParseOutputFormat(filename,what,me):
-  format = {'outputs':{},'specials':{'brothers':[]}}
-
-  outputmetafile = filename+'.output'+what
-  try:
-    myFile = open(outputmetafile)
-  except:
-    print('Could not open file %s'%outputmetafile)
-    raise
-  else: 
-    content = myFile.readlines()
-    myFile.close()
-
-  tag = ''
-  tagID = 0
-  for line in content:
-    if re.match("\s*$",line) or re.match("#",line):     # skip blank lines and comments
-      continue
-    m = re.match("\[(.+)\]",line)             # look for block indicator
-    if m:                         # next section
-      tag = m.group(1)
-      tagID += 1
-      format['specials']['brothers'].append(tag)
-      if tag == me or (me.isdigit() and tagID == int(me)):
-        format['specials']['_id'] = tagID
-        format['outputs'] = []
-        tag = me
-    else:                         # data from section
-      if tag == me:
-        (output,length) = line.split()
-        output.lower()
-        if length.isdigit():
-          length = int(length)
-        if re.match("\((.+)\)",output):         # special data, (e.g. (Ngrains)
-          format['specials'][output] = length
-        elif length > 0:
-          format['outputs'].append([output,length])
-  return format
-
-
-parser = OptionParser(option_class=damask.extendableOption, usage='%prog [option(s)] Abaqus.Inputfile(s)', description = """
-Transfer the output variables requested in the material.config to
-properly labelled user-defined variables within the Abaqus input file (*.inp).
-
-Requires the files 
-<modelname_jobname>.output<Homogenization/Crystallite/Constitutive>
-that are written during the first run of the model.
-
-Specify which user block format you want to apply by stating the homogenization, crystallite, and phase identifiers.
-Or have an existing set of user variables copied over from another *.inp file.
-
-""", version = scriptID)
-
-parser.add_option('-m', dest='number', type='int', metavar = 'int',
-                  help='maximum requested User Defined Variable [%default]')
-parser.add_option('--homogenization', dest='homog', metavar = 'string',
-                  help='homogenization name or index [%default]')
-parser.add_option('--crystallite', dest='cryst', metavar = 'string',
-                  help='crystallite identifier name or index [%default]')
-parser.add_option('--phase', dest='phase', metavar = 'string',
-                  help='phase identifier name or index [%default]')
-parser.add_option('--use', dest='useFile', metavar = 'string',
-                  help='optionally parse output descriptors from '+
-                       'outputXXX files of given name')
-parser.add_option('--option', dest='damaskOption', metavar = 'string',
-                  help='Add DAMASK option to input file, e.g. "periodic x z"')
- 
-parser.set_defaults(number = 0,
-                    homog = '1',
-                    cryst = '1',
-                    phase = '1')
-
-(options, files) = parser.parse_args()
-
-if not files:
-  parser.error('no file(s) specified.')
-
-me = {  'Homogenization':   options.homog,
-        'Crystallite':      options.cryst,
-        'Constitutive':     options.phase,
-     }
-
-
-for myFile in files:
-  damask.util.report(scriptName,myFile)
-  if options.useFile is not None:
-    formatFile = os.path.splitext(options.useFile)[0]
-  else:
-    formatFile = os.path.splitext(myFile)[0]
-  myFile = os.path.splitext(myFile)[0]+'.inp'
-  if not os.path.lexists(myFile):
-    print('{} not found'.format(myFile))
-    continue
-    
-  print('Scanning format files of: {}'.format(formatFile))
-
-  if options.number < 1:
-    outputFormat = {}
-
-    for what in me:
-      outputFormat[what] = ParseOutputFormat(formatFile,what,me[what])
-      if '_id' not in outputFormat[what]['specials']:
-        print("'{}' not found in <{}>".format(me[what],what))
-        print('\n'.join(map(lambda x:'  '+x,outputFormat[what]['specials']['brothers'])))
-        sys.exit(1)
-
-    UserVars = ['HomogenizationCount']
-    for var in outputFormat['Homogenization']['outputs']:
-      if var[1] > 1:
-        UserVars += ['%i_%s'%(i+1,var[0]) for i in range(var[1])]
-      else:
-        UserVars += ['%s'%(var[0]) for i in range(var[1])]
-
-    UserVars += ['GrainCount']
-
-    for grain in range(outputFormat['Homogenization']['specials']['(ngrains)']):
-      UserVars += ['%i_CrystalliteCount'%(grain+1)]
-      for var in outputFormat['Crystallite']['outputs']:
-        if var[1] > 1:
-          UserVars += ['%i_%i_%s'%(grain+1,i+1,var[0]) for i in range(var[1])]
-        else:
-          UserVars += ['%i_%s'%(grain+1,var[0]) for i in range(var[1])]
-
-      UserVars += ['%i_ConstitutiveCount'%(grain+1)]
-      for var in outputFormat['Constitutive']['outputs']:
-        if var[1] > 1:
-          UserVars += ['%i_%i_%s'%(grain+1,i+1,var[0]) for i in range(var[1])]
-        else:
-          UserVars += ['%i_%s'%(grain+1,var[0]) for i in range(var[1])]
-
-# Now change *.inp file(s)        
-  print('Adding labels to:         {}'.format(myFile))
-  inFile = open(myFile)
-  input = inFile.readlines()
-  inFile.close()
-  output = open(myFile,'w')
-  thisSection = ''
-  if options.damaskOption is not None:
-    output.write('$damask {0}\n'.format(options.damaskOption))
-  for line in input:
-    #Abaqus keyword line begins with: *keyword, argument1, ...
-    m = re.match('([*]\w+)\s',line)
-    if m:
-      lastSection = thisSection
-      thisSection = m.group(1)
-      if (lastSection.upper() == '*DEPVAR' and thisSection.upper() == '*USER'):      # Abaqus keyword can be upper or lower case
-        if options.number > 0:
-          output.write('{}\n'.format(options.number))                                # Abaqus needs total number of SDVs in the line after *Depvar keyword
-        else:
-          output.write('{}\n'.format(len(UserVars)))
-          
-          for i in range(len(UserVars)): 
-             output.write('%i,"%i%s","%i%s"\n'%(i+1,0,UserVars[i],0,UserVars[i]))    #index,output variable key,output variable description
-    if (thisSection.upper() != '*DEPVAR' or not re.match('\s*\d',line)):
-      output.write(line)
-  output.close()

processing/pre/geom_addPrimitive.py

@@ -132,7 +132,4 @@ for name in filenames:
   damask.util.croak(geom.update(np.where(mask,geom.microstructure,fill)))
   geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
 
-  if name is None:
+  geom.to_file(sys.stdout if name is None else name,pack=False)
-    sys.stdout.write(str(geom.show()))
-  else:
-    geom.to_file(name)

processing/pre/geom_canvas.py

@@ -61,7 +61,7 @@ for name in filenames:
   canvas = np.full(new,options.fill if options.fill is not None
                   else np.nanmax(geom.microstructure)+1,geom.microstructure.dtype)
 
-  l = np.clip( offset,    0,np.minimum(old  +offset,new))
+  l = np.clip( offset,    0,np.minimum(old  +offset,new))                                           # noqa
   r = np.clip( offset+old,0,np.minimum(old*2+offset,new))
   L = np.clip(-offset,    0,np.minimum(new  -offset,old))
   R = np.clip(-offset+new,0,np.minimum(new*2-offset,old))
@@ -71,7 +71,4 @@ for name in filenames:
   damask.util.croak(geom.update(canvas,origin=origin+offset*size/old,rescale=True))
   geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
 
-  if name is None:
+  geom.to_file(sys.stdout if name is None else name,pack=False)
-    sys.stdout.write(str(geom.show()))
-  else:
-    geom.to_file(name)

processing/pre/geom_clean.py

@@ -5,9 +5,6 @@ import sys
 from io import StringIO
 from optparse import OptionParser
 
-from scipy import ndimage
-import numpy as np
-
 import damask
 
 
@@ -15,11 +12,6 @@ scriptName = os.path.splitext(os.path.basename(__file__))[0]
 scriptID   = ' '.join([scriptName,damask.version])
 
 
-def mostFrequent(arr):
-  unique, inverse = np.unique(arr, return_inverse=True)
-  return unique[np.argmax(np.bincount(inverse))]
-
-
 #--------------------------------------------------------------------------------------------------
 #                                MAIN
 #--------------------------------------------------------------------------------------------------
@@ -45,13 +37,6 @@ for name in filenames:
   damask.util.report(scriptName,name)
 
   geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
-
+  damask.util.croak(geom.clean(options.stencil))
-  damask.util.croak(geom.update(ndimage.filters.generic_filter(
-                                  geom.microstructure,mostFrequent,
-                                  size=(options.stencil,)*3).astype(geom.microstructure.dtype)))
   geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
-
+  geom.to_file(sys.stdout if name is None else name,pack=False)
-  if name is None:
-    sys.stdout.write(str(geom.show()))
-  else:
-    geom.to_file(name)

processing/pre/geom_fromDREAM3D.py

@@ -86,7 +86,7 @@ for name in filenames:
            * inFile[os.path.join(group_geom,'SPACING')][...]
     grid   = inFile[os.path.join(group_geom,'DIMENSIONS')][...]
     origin = inFile[os.path.join(group_geom,'ORIGIN')][...]
-  except:
+  except KeyError:
     errors.append('Geometry data ({}) not found'.format(group_geom))
 
 
@@ -98,13 +98,13 @@ for name in filenames:
     try:
       quats = np.reshape(inFile[dataset][...],(np.product(grid),4))
       rot   = [damask.Rotation.fromQuaternion(q,True,P=+1) for q in quats]
-    except:
+    except KeyError:
       errors.append('Pointwise orientation (quaternion) data ({}) not readable'.format(dataset))
 
     dataset = os.path.join(group_pointwise,options.phase)
     try:
       phase = np.reshape(inFile[dataset][...],(np.product(grid)))
-    except:
+    except KeyError:
       errors.append('Pointwise phase data ({}) not readable'.format(dataset))
 
     microstructure = np.arange(1,np.product(grid)+1,dtype=int).reshape(grid,order='F')
@@ -116,7 +116,7 @@ for name in filenames:
     dataset = os.path.join(group_pointwise,options.microstructure)
     try:
       microstructure = np.transpose(inFile[dataset][...].reshape(grid[::-1]),(2,1,0))               # convert from C ordering
-    except:
+    except KeyError:
       errors.append('Link between pointwise and grain average data ({}) not readable'.format(dataset))
 
     group_average = os.path.join(rootDir,options.basegroup,options.average)
@@ -124,13 +124,13 @@ for name in filenames:
     dataset = os.path.join(group_average,options.quaternion)
     try:
       rot = [damask.Rotation.fromQuaternion(q,True,P=+1) for q in inFile[dataset][...][1:]]         # skip first entry (unindexed)
-    except:
+    except KeyError:
       errors.append('Average orientation data ({}) not readable'.format(dataset))
 
     dataset = os.path.join(group_average,options.phase)
     try:
       phase = [i[0] for i in inFile[dataset][...]][1:]                                              # skip first entry (unindexed)
-    except:
+    except KeyError:
       errors.append('Average phase data ({}) not readable'.format(dataset))
 
   if errors != []:
@@ -155,4 +155,4 @@ for name in filenames:
                      homogenization=options.homogenization,comments=header)
   damask.util.croak(geom)
 
-  geom.to_file(os.path.splitext(name)[0]+'.geom')
+  geom.to_file(os.path.splitext(name)[0]+'.geom',pack=False)

processing/pre/geom_fromMinimalSurface.py

@@ -89,7 +89,4 @@ geom=damask.Geom(microstructure,options.size,
                  comments=[scriptID + ' ' + ' '.join(sys.argv[1:])])
 damask.util.croak(geom)
 
-if name is None:
+geom.to_file(sys.stdout if name is None else name,pack=False)
-  sys.stdout.write(str(geom.show()))
-else:
-  geom.to_file(name)

processing/pre/geom_fromOsteonGeometry.py

@@ -145,7 +145,4 @@ geom = damask.Geom(microstructure.reshape(grid),
                    homogenization=options.homogenization,comments=header)
 damask.util.croak(geom)
 
-if name is None:
+geom.to_file(sys.stdout if name is None else name,pack=False)
-  sys.stdout.write(str(geom.show()))
-else:
-  geom.to_file(name)

processing/pre/geom_fromScratch.py

@@ -63,7 +63,4 @@ geom = damask.Geom(microstructure=np.full(options.grid,options.fill,dtype=dtype)
                    comments=scriptID + ' ' + ' '.join(sys.argv[1:]))
 damask.util.croak(geom)
 
-if name is None:
+geom.to_file(sys.stdout if name is None else name,pack=False)
-  sys.stdout.write(str(geom.show()))
-else:
-  geom.to_file(name)

processing/pre/geom_fromTable.py

@@ -152,7 +152,4 @@ for name in filenames:
                      homogenization=options.homogenization,comments=header)
   damask.util.croak(geom)
 
-  if name is None:
+  geom.to_file(sys.stdout if name is None else os.path.splitext(name)[0]+'.geom',pack=False)
-    sys.stdout.write(str(geom.show()))
-  else:
-    geom.to_file(os.path.splitext(name)[0]+'.geom')

processing/pre/geom_fromVoronoiTessellation.py

@@ -302,7 +302,4 @@ for name in filenames:
                      homogenization=options.homogenization,comments=header)
   damask.util.croak(geom)
 
-  if name is None:
+  geom.to_file(sys.stdout if name is None else os.path.splitext(name)[0]+'.geom',pack=False)
-    sys.stdout.write(str(geom.show()))
-  else:
-    geom.to_file(os.path.splitext(name)[0]+'.geom')

processing/pre/geom_grainGrowth.py

@@ -172,7 +172,4 @@ for name in filenames:
   damask.util.croak(geom.update(microstructure[0:grid_original[0],0:grid_original[1],0:grid_original[2]]))
   geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
 
-  if name is None:
+  geom.to_file(sys.stdout if name is None else name,pack=False)
-    sys.stdout.write(str(geom.show()))
-  else:
-    geom.to_file(name)

processing/pre/geom_mirror.py

@@ -5,8 +5,6 @@ import sys
 from io import StringIO
 from optparse import OptionParser
 
-import numpy as np
-
 import damask
 
 
@@ -38,35 +36,12 @@ parser.set_defaults(reflect = False)
 
 (options, filenames) = parser.parse_args()
 
-if options.directions is None:
-  parser.error('no direction given.')
-
-if not set(options.directions).issubset(validDirections):
-  invalidDirections = [str(e) for e in set(options.directions).difference(validDirections)]
-  parser.error('invalid directions {}. '.format(*invalidDirections))
-
-limits = [None,None] if options.reflect else [-2,0]
-
-
 if filenames == []: filenames = [None]
 
 for name in filenames:
   damask.util.report(scriptName,name)
 
   geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
-
+  damask.util.croak(geom.mirror(options.directions,options.reflect))
-  microstructure = geom.get_microstructure()
-  if 'z' in options.directions:
-    microstructure = np.concatenate([microstructure,microstructure[:,:,limits[0]:limits[1]:-1]],2)
-  if 'y' in options.directions:
-    microstructure = np.concatenate([microstructure,microstructure[:,limits[0]:limits[1]:-1,:]],1)
-  if 'x' in options.directions:
-    microstructure = np.concatenate([microstructure,microstructure[limits[0]:limits[1]:-1,:,:]],0)
-
-  damask.util.croak(geom.update(microstructure,rescale=True))
   geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
-
+  geom.to_file(sys.stdout if name is None else name,pack=False)
-  if name is None:
-    sys.stdout.write(str(geom.show()))
-  else:
-    geom.to_file(name)

processing/pre/geom_pack.py

@@ -34,41 +34,4 @@ for name in filenames:
   damask.util.croak(geom)
   geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
  
-  compressType = None
+  geom.to_file(sys.stdout if name is None else name,pack=True)
-  former = start = -1
-  reps = 0
-
-  if name is None:
-    f = sys.stdout
-  else:
-    f= open(name,'w')
-
-  for current in geom.microstructure.flatten('F'):
-    if abs(current - former) == 1 and (start - current) == reps*(former - current):
-      compressType = 'to'
-      reps += 1
-    elif current == former and start == former:
-      compressType = 'of'
-      reps += 1
-    else:
-      if   compressType is None:
-        f.write('\n'.join(geom.get_header())+'\n')
-      elif compressType == '.':
-        f.write('{}\n'.format(former))
-      elif compressType == 'to':
-        f.write('{} to {}\n'.format(start,former))
-      elif compressType == 'of':
-        f.write('{} of {}\n'.format(reps,former))
-
-      compressType = '.'
-      start = current
-      reps = 1
-
-    former = current
-
-  if compressType == '.':
-    f.write('{}\n'.format(former))
-  elif compressType == 'to':
-    f.write('{} to {}\n'.format(start,former))
-  elif compressType == 'of':
-    f.write('{} of {}\n'.format(reps,former))

processing/pre/geom_renumber.py

@@ -5,8 +5,6 @@ import sys
 from io import StringIO
 from optparse import OptionParser
 
-import numpy as np
-
 import damask
 
 
@@ -32,15 +30,6 @@ for name in filenames:
   damask.util.report(scriptName,name)
 
   geom = damask.Geom.from_file(StringIO(''.join(sys.stdin.read())) if name is None else name)
-
+  damask.util.croak(geom.renumber())
-  renumbered = np.empty(geom.get_grid(),dtype=geom.microstructure.dtype)
-  for i, oldID in enumerate(np.unique(geom.microstructure)):
-    renumbered = np.where(geom.microstructure == oldID, i+1, renumbered)
-
-  damask.util.croak(geom.update(renumbered))
   geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
-
+  geom.to_file(sys.stdout if name is None else name,pack=False)
-  if name is None:
-    sys.stdout.write(str(geom.show()))
-  else:
-    geom.to_file(name)

processing/pre/geom_rescale.py

@@ -2,11 +2,10 @@
 
 import os
 import sys
-import numpy as np
-
 from io import StringIO
 from optparse import OptionParser
-from scipy import ndimage
+
+import numpy as np
 
 import damask
 
@@ -55,20 +54,7 @@ for name in filenames:
              np.array([o*float(n.lower().replace('x','')) if n.lower().endswith('x') \
                   else float(n) for o,n in zip(size,options.size)],dtype=float)
 
-  damask.util.croak(geom.update(microstructure =
+  geom.scale(new_grid)
-                                ndimage.interpolation.zoom(
+  damask.util.croak(geom.update(microstructure = None,size = new_size))
-                                    geom.microstructure,
-                                    new_grid/grid,
-                                    output=geom.microstructure.dtype,
-                                    order=0,
-                                    mode='nearest',
-                                    prefilter=False,
-                                 ) if np.any(new_grid != grid) \
-                                 else None,
-                                 size = new_size))
   geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
-
+  geom.to_file(sys.stdout if name is None else name,pack=False)
-  if name is None:
-    sys.stdout.write(str(geom.show()))
-  else:
-    geom.to_file(name)

processing/pre/geom_rotate.py

@@ -95,7 +95,4 @@ for name in filenames:
   damask.util.croak(geom.update(microstructure,origin=origin-(np.asarray(microstructure.shape)-grid)/2*size/grid,rescale=True))
   geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
 
-  if name is None:
+  geom.to_file(sys.stdout if name is None else name,pack=False)
-    sys.stdout.write(str(geom.show()))
-  else:
-    geom.to_file(name)

processing/pre/geom_translate.py

@@ -58,7 +58,4 @@ for name in filenames:
   damask.util.croak(geom.update(substituted,origin=geom.get_origin()+options.origin))
   geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
 
-  if name is None:
+  geom.to_file(sys.stdout if name is None else name,pack=False)
-    sys.stdout.write(str(geom.show()))
-  else:
-    geom.to_file(name)

processing/pre/geom_unpack.py

@@ -34,7 +34,4 @@ for name in filenames:
   damask.util.croak(geom)
   geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
 
-  if name is None:
+  geom.to_file(sys.stdout if name is None else name,pack=False)
-    sys.stdout.write(str(geom.show()))
-  else:
-    geom.to_file(name)

processing/pre/geom_vicinityOffset.py

@@ -82,7 +82,4 @@ for name in filenames:
                                            geom.microstructure + offset,geom.microstructure)))
   geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:]))
 
-  if name is None:
+  geom.to_file(sys.stdout if name is None else name,pack=False)
-    sys.stdout.write(str(geom.show()))
-  else:
-    geom.to_file(name)

processing/pre/marc_addUserOutput.py

@@ -1,164 +0,0 @@
-#!/usr/bin/env python3
-# -*- coding: UTF-8 no BOM -*-
-
-import sys,os,re
-from optparse import OptionParser
-import damask
-
-scriptName = os.path.splitext(os.path.basename(__file__))[0]
-scriptID   = ' '.join([scriptName,damask.version])
-
-# -----------------------------
-def ParseOutputFormat(filename,what,me):
-  format = {'outputs':{},'specials':{'brothers':[]}}
-
-  outputmetafile = filename+'.output'+what
-  try:
-    myFile = open(outputmetafile)
-  except:
-    print('Could not open file %s'%outputmetafile)
-    raise
-  else: 
-    content = myFile.readlines()
-    myFile.close()
-
-  tag = ''
-  tagID = 0
-  for line in content:
-    if re.match("\s*$",line) or re.match("#",line):     # skip blank lines and comments
-      continue
-    m = re.match("\[(.+)\]",line)             # look for block indicator
-    if m:                         # next section
-      tag = m.group(1)
-      tagID += 1
-      format['specials']['brothers'].append(tag)
-      if tag == me or (me.isdigit() and tagID == int(me)):
-        format['specials']['_id'] = tagID
-        format['outputs'] = []
-        tag = me
-    else:                         # data from section
-      if tag == me:
-        (output,length) = line.split()
-        output.lower()
-        if length.isdigit():
-          length = int(length)
-        if re.match("\((.+)\)",output):         # special data, (e.g. (Ngrains)
-          format['specials'][output] = length
-        elif length > 0:
-          format['outputs'].append([output,length])
-  return format
-
-parser = OptionParser(option_class=damask.extendableOption, usage='%prog [option(s)] Marc.Inputfile(s)', description = """
-Transfer the output variables requested in the material.config to
-properly labelled user-defined variables within the Marc input file (*.dat).
-
-Requires the files 
-<modelname_jobname>.output<Homogenization/Crystallite/Constitutive>
-that are written during the first run of the model.
-
-Specify which user block format you want to apply by stating the homogenization, crystallite, and phase identifiers.
-Or have an existing set of user variables copied over from another *.dat file.
-
-""", version = scriptID)
-
-parser.add_option('-m', dest='number', type='int', metavar = 'int',
-                  help='maximum requested User Defined Variable [%default]')
-parser.add_option('--homogenization', dest='homog', metavar = 'string',
-                  help='homogenization name or index [%default]')
-parser.add_option('--crystallite', dest='cryst', metavar = 'string',
-                  help='crystallite identifier name or index [%default]')
-parser.add_option('--phase', dest='phase', metavar = 'string',
-                  help='phase identifier name or index [%default]')
-parser.add_option('--use', dest='useFile', metavar = 'string',
-                  help='optionally parse output descriptors from '+
-                       'outputXXX files of given name')
-parser.add_option('--option', dest='damaskOption', metavar = 'string',
-                  help='Add DAMASK option to input file, e.g. "periodic x z"')
- 
-parser.set_defaults(number = 0,
-                    homog = '1',
-                    cryst = '1',
-                    phase = '1')
-
-(options, files) = parser.parse_args()
-
-if not files:
-  parser.error('no file(s) specified.')
-
-me = {  'Homogenization':   options.homog,
-        'Crystallite':      options.cryst,
-        'Constitutive':     options.phase,
-     }
-
-
-for myFile in files:
-  damask.util.report(scriptName,myFile)
-  if options.useFile is not None:
-    formatFile = os.path.splitext(options.useFile)[0]
-  else:
-    formatFile = os.path.splitext(myFile)[0]
-  myFile = os.path.splitext(myFile)[0]+'.dat'
-  if not os.path.lexists(myFile):
-    print('{} not found'.format(myFile))
-    continue
-    
-  print('Scanning format files of: {}'.format(formatFile))
-
-  if options.number < 1:
-    outputFormat = {}
-
-    for what in me:
-      outputFormat[what] = ParseOutputFormat(formatFile,what,me[what])
-      if '_id' not in outputFormat[what]['specials']:
-        print("'{}' not found in <{}>".format(me[what],what))
-        print('\n'.join(map(lambda x:'  '+x,outputFormat[what]['specials']['brothers'])))
-        sys.exit(1)
-
-    UserVars = ['HomogenizationCount']
-    for var in outputFormat['Homogenization']['outputs']:
-      if var[1] > 1:
-        UserVars += ['%i_%s'%(i+1,var[0]) for i in range(var[1])]
-      else:
-        UserVars += ['%s'%(var[0]) for i in range(var[1])]
-
-    UserVars += ['GrainCount']
-
-    for grain in range(outputFormat['Homogenization']['specials']['(ngrains)']):
-      UserVars += ['%i_CrystalliteCount'%(grain+1)]
-      for var in outputFormat['Crystallite']['outputs']:
-        if var[1] > 1:
-          UserVars += ['%i_%i_%s'%(grain+1,i+1,var[0]) for i in range(var[1])]
-        else:
-          UserVars += ['%i_%s'%(grain+1,var[0]) for i in range(var[1])]
-
-      UserVars += ['%i_ConstitutiveCount'%(grain+1)]
-      for var in outputFormat['Constitutive']['outputs']:
-        if var[1] > 1:
-          UserVars += ['%i_%i_%s'%(grain+1,i+1,var[0]) for i in range(var[1])]
-        else:
-          UserVars += ['%i_%s'%(grain+1,var[0]) for i in range(var[1])]
-
-# Now change *.dat file(s)        
-  print('Adding labels to:         {}'.format(myFile))
-  inFile = open(myFile)
-  input = inFile.readlines()
-  inFile.close()
-  output = open(myFile,'w')
-  thisSection = ''
-  if options.damaskOption is not None:
-    output.write('$damask {0}\n'.format(options.damaskOption))
-  for line in input:
-    m = re.match('(\w+)\s',line)
-    if m:
-      lastSection = thisSection
-      thisSection = m.group(1)
-      if (lastSection == 'post' and thisSection == 'parameters'):
-        if options.number > 0:
-          for i in range(options.number): 
-             output.write('%10i%10i\n'%(-i-1,0))
-        else:
-          for i in range(len(UserVars)): 
-             output.write('%10i%10i%s\n'%(-i-1,0,UserVars[i]))
-    if (thisSection != 'post' or not re.match('\s*\-',line)):
-      output.write(line)
-  output.close()

python/damask/__init__.py

@@ -6,16 +6,21 @@ with open(os.path.join(os.path.dirname(__file__),'VERSION')) as f:
 
 name = 'damask'
 
+# classes
 from .environment import Environment      # noqa
 from .asciitable  import ASCIItable       # noqa
+from .table       import Table            # noqa
     
 from .config      import Material         # noqa
 from .colormaps   import Colormap, Color  # noqa
 from .orientation import Symmetry, Lattice, Rotation, Orientation # noqa
 from .dadf5       import DADF5 # noqa
 
-#from .block       import Block           # only one class
 from .geom        import Geom             # noqa
 from .solver      import Solver           # noqa
 from .test        import Test             # noqa
 from .util        import extendableOption # noqa
+
+# functions in modules
+from . import mechanics                   # noqa
+

python/damask/asciitable.py

@@ -2,7 +2,7 @@ import os
 import sys
 import re
 import shlex
-from collections import Iterable
+from collections.abc import Iterable
 
 import numpy as np
 
@@ -15,7 +15,7 @@ except NameError:
 
 # ------------------------------------------------------------------
 class ASCIItable():
-  """Read and write to ASCII tables"""
+  """Read and write to ASCII tables."""
 
   tmpext = '_tmp'                                                                                   # filename extension for in-place access
   
@@ -27,6 +27,7 @@ class ASCIItable():
                labeled   = True,                                                                    # assume table has labels
                readonly  = False,                                                                   # no reading from file
               ):
+    """Read and write to ASCII tables."""
     self.__IO__ = {'output': [],
                    'buffered': buffered,
                    'labeled':  labeled,                                                             # header contains labels
@@ -72,7 +73,7 @@ class ASCIItable():
 # ------------------------------------------------------------------
   def _removeCRLF(self,
                   string):
-    """Delete any carriage return and line feed from string"""
+    """Delete any carriage return and line feed from string."""
     try:
       return string.replace('\n','').replace('\r','')
     except AttributeError:
@@ -82,7 +83,7 @@ class ASCIItable():
 # ------------------------------------------------------------------
   def _quote(self,
              what):
-    """Quote empty or white space-containing output"""
+    """Quote empty or white space-containing output."""
     return '{quote}{content}{quote}'.format(
              quote   = ('"' if str(what)=='' or re.search(r"\s",str(what)) else ''),
              content = what)
@@ -103,7 +104,7 @@ class ASCIItable():
 # ------------------------------------------------------------------
   def output_write(self,
                    what):
-    """Aggregate a single row (string) or list of (possibly containing further lists of) rows into output"""
+    """Aggregate a single row (string) or list of (possibly containing further lists of) rows into output."""
     if isinstance(what, (str, unicode)):
       self.__IO__['output'] += [what]
     else:
@@ -143,7 +144,7 @@ class ASCIItable():
 # ------------------------------------------------------------------
   def head_read(self):
     """
-    Get column labels
+    Get column labels.
     
     by either reading the first row or,
     if keyword "head[*]" is present, the last line of the header
@@ -154,7 +155,7 @@ class ASCIItable():
       pass
 
     firstline = self.__IO__['in'].readline().strip()
-    m = re.search('(\d+)\s+head', firstline.lower())                                                # search for "head" keyword
+    m = re.search(r'(\d+)\s+head', firstline.lower())                                                # search for "head" keyword
     
     if m:                                                                                           # proper ASCIItable format
 
@@ -194,7 +195,7 @@ class ASCIItable():
 # ------------------------------------------------------------------
   def head_write(self,
                  header = True):
-    """Write current header information (info + labels)"""
+    """Write current header information (info + labels)."""
     head = ['{}\theader'.format(len(self.info)+self.__IO__['labeled'])] if header else []
     head.append(self.info)
     if self.__IO__['labeled']:
@@ -205,7 +206,7 @@ class ASCIItable():
 
 # ------------------------------------------------------------------
   def head_getGeom(self):
-    """Interpret geom header"""
+    """Interpret geom header."""
     identifiers = {
             'grid':    ['a','b','c'],
             'size':    ['x','y','z'],
@@ -247,7 +248,7 @@ class ASCIItable():
   def labels_append(self,
                     what,
                     reset = False):
-    """Add item or list to existing set of labels (and switch on labeling)"""
+    """Add item or list to existing set of labels (and switch on labeling)."""
     if isinstance(what, (str, unicode)):
       self.tags += [self._removeCRLF(what)]
     else:
@@ -261,7 +262,7 @@ class ASCIItable():
 
 # ------------------------------------------------------------------
   def labels_clear(self):
-    """Delete existing labels and switch to no labeling"""
+    """Delete existing labels and switch to no labeling."""
     self.tags = []
     self.__IO__['labeled'] = False
 
@@ -392,7 +393,7 @@ class ASCIItable():
 # ------------------------------------------------------------------
   def info_append(self,
                   what):
-    """Add item or list to existing set of infos"""
+    """Add item or list to existing set of infos."""
     if isinstance(what, (str, unicode)):
       self.info += [self._removeCRLF(what)]
     else:
@@ -403,7 +404,7 @@ class ASCIItable():
 
 # ------------------------------------------------------------------
   def info_clear(self):
-    """Delete any info block"""
+    """Delete any info block."""
     self.info = []
 
 # ------------------------------------------------------------------
@@ -416,7 +417,7 @@ class ASCIItable():
 # ------------------------------------------------------------------
   def data_skipLines(self,
                      count):
-    """Wind forward by count number of lines"""
+    """Wind forward by count number of lines."""
     for i in range(count):
       alive = self.data_read()
 
@@ -426,7 +427,7 @@ class ASCIItable():
   def data_read(self,
                 advance = True,
                 respectLabels = True):
-    """Read next line (possibly buffered) and parse it into data array"""
+    """Read next line (possibly buffered) and parse it into data array."""
     self.line = self.__IO__['readBuffer'].pop(0) if len(self.__IO__['readBuffer']) > 0 \
            else self.__IO__['in'].readline().strip()                                                # take buffered content or get next data row from file
 
@@ -446,9 +447,11 @@ class ASCIItable():
 # ------------------------------------------------------------------
   def data_readArray(self,
                      labels = []):
-    """Read whole data of all (given) labels as numpy array"""
+    """Read whole data of all (given) labels as numpy array."""
-    try:      self.data_rewind()                                                                    # try to wind back to start of data
+    try:
-    except:   pass                                                                                  # assume/hope we are at data start already...
+      self.data_rewind()                                                                            # try to wind back to start of data
+    except IOError:
+      pass                                                                                          # assume/hope we are at data start already...
 
     if labels is None or labels == []:
       use = None                                                                                    # use all columns (and keep labels intact)
@@ -480,7 +483,7 @@ class ASCIItable():
 # ------------------------------------------------------------------
   def data_write(self,
                  delimiter = '\t'):
-    """Write current data array and report alive output back"""
+    """Write current data array and report alive output back."""
     if len(self.data) == 0: return True
 
     if isinstance(self.data[0],list):
@@ -492,16 +495,16 @@ class ASCIItable():
   def data_writeArray(self,
                       fmt = None,
                       delimiter = '\t'):
-    """Write whole numpy array data"""
+    """Write whole numpy array data."""
     for row in self.data:
       try:
         output = [fmt % value for value in row] if fmt else list(map(repr,row))
-      except:
+      except Exception:
         output = [fmt % row] if fmt else [repr(row)]
       
       try:
         self.__IO__['out'].write(delimiter.join(output) + '\n')
-      except:
+      except Exception:
         pass
 
 # ------------------------------------------------------------------
@@ -545,7 +548,7 @@ class ASCIItable():
                           grid,
                           type = 'i',
                           strict = False):
-    """Read microstructure data (from .geom format)"""
+    """Read microstructure data (from .geom format)."""
     def datatype(item):
       return int(item) if type.lower() == 'i' else float(item)
       

python/damask/dadf5.py

@@ -7,6 +7,7 @@ import numpy as np
 
 from . import util
 from . import version
+from . import mechanics
 
 # ------------------------------------------------------------------
 class DADF5():
@@ -17,19 +18,26 @@ class DADF5():
   """
   
 # ------------------------------------------------------------------
-  def __init__(self,filename):
+  def __init__(self,fname):
     """
     Opens an existing DADF5 file.
     
     Parameters
     ----------
-    filename : str
+    fname : str
         name of the DADF5 file to be openend.
     
     """
-    with h5py.File(filename,'r') as f:
+    with h5py.File(fname,'r') as f:
       
-      if f.attrs['DADF5-major'] != 0 or f.attrs['DADF5-minor'] != 2:
+      try:
+        self.version_major = f.attrs['DADF5_version_major']
+        self.version_minor = f.attrs['DADF5_version_minor']
+      except KeyError:
+        self.version_major = f.attrs['DADF5-major']
+        self.version_minor = f.attrs['DADF5-minor']
+
+      if self.version_major != 0 or not 2 <= self.version_minor <= 4:
         raise TypeError('Unsupported DADF5 version {} '.format(f.attrs['DADF5-version']))
     
       self.structured = 'grid' in f['geometry'].attrs.keys()
@@ -39,7 +47,8 @@ class DADF5():
         self.size = f['geometry'].attrs['size']
         
       r=re.compile('inc[0-9]+')
-      self.increments = [i for i in f.keys() if r.match(i)]
+      increments_unsorted = {int(i[3:]):i for i in f.keys() if r.match(i)}
+      self.increments     = [increments_unsorted[i] for i in sorted(increments_unsorted)]
       self.times          = [round(f[i].attrs['time/s'],12) for i in self.increments]
 
       self.Nmaterialpoints, self.Nconstituents =   np.shape(f['mapping/cellResults/constituent'])
@@ -63,7 +72,7 @@ class DADF5():
                    'con_physics':    self.con_physics,
                    'mat_physics':    self.mat_physics}
                   
-    self.filename   = filename
+    self.fname = fname
 
 
   def __manage_visible(self,datasets,what,action):
@@ -102,21 +111,21 @@ class DADF5():
   def __time_to_inc(self,start,end):
     selected = []
     for i,time in enumerate(self.times):
-      if start <= time < end:
+      if start <= time <= end:
         selected.append(self.increments[i])
     return selected
 
 
   def set_by_time(self,start,end):
     """
-    Sets active time increments based on start and end time.
+    Set active increments based on start and end time.
 
     Parameters
     ----------
     start : float
       start time (included)
     end : float
-      end time (exclcuded)
+      end time (included)
 
     """
     self.__manage_visible(self.__time_to_inc(start,end),'increments','set')
@@ -124,14 +133,14 @@ class DADF5():
 
   def add_by_time(self,start,end):
     """
-    Adds to active time increments based on start and end time.
+    Add to active increments based on start and end time.
 
     Parameters
     ----------
     start : float
       start time (included)
     end : float
-      end time (exclcuded)
+      end time (included)
 
     """
     self.__manage_visible(self.__time_to_inc(start,end),'increments','add')
@@ -139,22 +148,76 @@ class DADF5():
 
   def del_by_time(self,start,end):
     """
-    Delets from active time increments based on start and end time.
+    Delete from active increments based on start and end time.
 
     Parameters
     ----------
     start : float
       start time (included)
     end : float
-      end time (exclcuded)
+      end time (included)
 
     """
     self.__manage_visible(self.__time_to_inc(start,end),'increments','del')
     
     
+  def set_by_increment(self,start,end):
+    """
+    Set active time increments based on start and end increment.
+
+    Parameters
+    ----------
+    start : int
+      start increment (included)
+    end : int
+      end increment (included)
+
+    """
+    if self.version_minor >= 4:
+      self.__manage_visible([    'inc{}'.format(i) for i in range(start,end+1)],'increments','set')
+    else:
+      self.__manage_visible(['inc{:05d}'.format(i) for i in range(start,end+1)],'increments','set')
+
+
+  def add_by_increment(self,start,end):
+    """
+    Add to active time increments based on start and end increment.
+
+    Parameters
+    ----------
+    start : int
+      start increment (included)
+    end : int
+      end increment (included)
+
+    """
+    if self.version_minor >= 4:
+      self.__manage_visible([    'inc{}'.format(i) for i in range(start,end+1)],'increments','add')
+    else:
+      self.__manage_visible(['inc{:05d}'.format(i) for i in range(start,end+1)],'increments','add')
+
+
+  def del_by_increment(self,start,end):
+    """
+    Delet from active time increments based on start and end increment.
+
+    Parameters
+    ----------
+    start : int
+      start increment (included)
+    end : int
+      end increment (included)
+
+    """
+    if self.version_minor >= 4:
+      self.__manage_visible([    'inc{}'.format(i) for i in range(start,end+1)],'increments','del')
+    else:
+      self.__manage_visible(['inc{:05d}'.format(i) for i in range(start,end+1)],'increments','del')
+
+
   def iter_visible(self,what):
     """
-    Iterates over visible items by setting each one visible.
+    Iterate over visible items by setting each one visible.
 
     Parameters
     ----------
@@ -176,7 +239,7 @@ class DADF5():
   
   def set_visible(self,what,datasets):
     """
-    Sets active groups.
+    Set active groups.
     
     Parameters
     ----------
@@ -192,7 +255,7 @@ class DADF5():
 
   def add_visible(self,what,datasets):
     """
-    Adds to active groups.
+    Add to active groups.
     
     Parameters
     ----------
@@ -208,7 +271,7 @@ class DADF5():
 
   def del_visible(self,what,datasets):
     """
-    Removes from active groupse.
+    Delete from active groupse.
     
     Parameters
     ----------
@@ -252,7 +315,7 @@ class DADF5():
 
     groups = []
     
-    with h5py.File(self.filename,'r') as f:
+    with h5py.File(self.fname,'r') as f:
       for i in self.iter_visible('increments'):
         for o,p in zip(['constituents','materialpoints'],['con_physics','mat_physics']):
           for oo in self.iter_visible(o):
@@ -267,11 +330,11 @@ class DADF5():
 
 
   def list_data(self):
-    """Gives information on all active datasets in the file."""
+    """Return information on all active datasets in the file."""
     message = ''
-    with h5py.File(self.filename,'r') as f:
+    with h5py.File(self.fname,'r') as f:
-      for i in self.iter_visible('increments'):
+      for s,i in enumerate(self.iter_visible('increments')):
-        message+='\n{}\n'.format(i)
+        message+='\n{} ({}s)\n'.format(i,self.times[s])
         for o,p in zip(['constituents','materialpoints'],['con_physics','mat_physics']):
           for oo in self.iter_visible(o):
             message+='  {}\n'.format(oo)
@@ -280,17 +343,24 @@ class DADF5():
               group = '/'.join([i,o[:-1],oo,pp])                              # o[:-1]: plural/singular issue
               for d in f[group].keys():
                 try:
-                  message+='      {} ({})\n'.format(d,f['/'.join([group,d])].attrs['Description'].decode())
+                  dataset = f['/'.join([group,d])]
+                  message+='      {} / ({}): {}\n'.format(d,dataset.attrs['Unit'].decode(),dataset.attrs['Description'].decode())
                 except KeyError:
                   pass
     return message
 
 
   def get_dataset_location(self,label):
-    """Returns the location of all active datasets with given label."""
+    """Return the location of all active datasets with given label."""
     path = []
-    with h5py.File(self.filename,'r') as f:
+    with h5py.File(self.fname,'r') as f:
       for i in self.iter_visible('increments'):
+        k = '/'.join([i,'geometry',label])
+        try:
+          f[k]
+          path.append(k)
+        except KeyError as e:
+          print('unable to locate geometry dataset: {}'.format(str(e)))
         for o,p in zip(['constituents','materialpoints'],['con_physics','mat_physics']):
           for oo in self.iter_visible(o):
             for pp in self.iter_visible(p):
@@ -299,39 +369,43 @@ class DADF5():
                 f[k]
                 path.append(k)
               except KeyError as e:
-                print('unable to locate constituents dataset: '+ str(e))
+                print('unable to locate {} dataset: {}'.format(o,str(e)))
     return path
     
     
   def get_constituent_ID(self,c=0):
     """Pointwise constituent ID."""
-    with h5py.File(self.filename,'r') as f:
+    with h5py.File(self.fname,'r') as f:
       names = f['/mapping/cellResults/constituent']['Name'][:,c].astype('str')
     return np.array([int(n.split('_')[0]) for n in names.tolist()],dtype=np.int32)
 
 
   def get_crystal_structure(self):                                                                  # ToDo: extension to multi constituents/phase
     """Info about the crystal structure."""
-    with h5py.File(self.filename,'r') as f:
+    with h5py.File(self.fname,'r') as f:
       return f[self.get_dataset_location('orientation')[0]].attrs['Lattice'].astype('str')          # np.bytes_ to string
 
 
-  def read_dataset(self,path,c):
+  def read_dataset(self,path,c=0,plain=False):
     """
     Dataset for all points/cells.
     
-    If more than one path is given, the dataset is composed of the individual contributions
+    If more than one path is given, the dataset is composed of the individual contributions.
     """
-    with h5py.File(self.filename,'r') as f:
+    with h5py.File(self.fname,'r') as f:
       shape = (self.Nmaterialpoints,) + np.shape(f[path[0]])[1:]
       if len(shape) == 1: shape = shape +(1,)
       dataset = np.full(shape,np.nan,dtype=np.dtype(f[path[0]]))
       for pa in path:
         label = pa.split('/')[2]
         
+        if (pa.split('/')[1] == 'geometry'):
+          dataset = np.array(f[pa])
+          continue
+        
         p = np.where(f['mapping/cellResults/constituent'][:,c]['Name'] == str.encode(label))[0]
         if len(p)>0:
-          u = (f['mapping/cellResults/constituent'][p,c]['Position'])
+          u = (f['mapping/cellResults/constituent']['Position'][p,c])
           a = np.array(f[pa])
           if len(a.shape) == 1:
             a=a.reshape([a.shape[0],1])
@@ -339,17 +413,20 @@ class DADF5():
 
         p = np.where(f['mapping/cellResults/materialpoint']['Name'] == str.encode(label))[0]
         if len(p)>0:
-          u = (f['mapping/cellResults/materialpoint'][p.tolist()]['Position'])
+          u = (f['mapping/cellResults/materialpoint']['Position'][p.tolist()])
           a = np.array(f[pa])
           if len(a.shape) == 1:
             a=a.reshape([a.shape[0],1])
           dataset[p,:] = a[u,:]
     
+    if plain and dataset.dtype.names is not None:
+      return dataset.view(('float64',len(dataset.dtype.names)))
+    else:
       return dataset
 
 
   def cell_coordinates(self):
-    """Initial coordinates of the cell centers."""
+    """Return initial coordinates of the cell centers."""
     if self.structured:
       delta = self.size/self.grid*0.5
       z, y, x = np.meshgrid(np.linspace(delta[2],self.size[2]-delta[2],self.grid[2]),
@@ -358,76 +435,237 @@ class DADF5():
                            )
       return np.concatenate((x[:,:,:,None],y[:,:,:,None],y[:,:,:,None]),axis = 3).reshape([np.product(self.grid),3])
     else:
-      with h5py.File(self.filename,'r') as f:
+      with h5py.File(self.fname,'r') as f:
         return f['geometry/x_c'][()]
     
     
+  def add_absolute(self,x):
+    """
+    Add absolute value.
+
+    Parameters
+    ----------
+    x : str
+      Label of the dataset containing a scalar, vector, or tensor.
+
+    """
+    def __add_absolute(x):
+
+      return {
+              'data':  np.abs(x['data']),
+              'label': '|{}|'.format(x['label']),
+              'meta':  {
+                        'Unit':        x['meta']['Unit'],
+                        'Description': 'Absolute value of {} ({})'.format(x['label'],x['meta']['Description']),
+                        'Creator':     'dadf5.py:add_abs v{}'.format(version)
+                        }
+               }
+
+    requested = [{'label':x,'arg':'x'}]
+    
+    self.__add_generic_pointwise(__add_absolute,requested)
+    
+
+  def add_calculation(self,formula,label,unit='n/a',description=None,vectorized=True):
+    """
+    Add result of a general formula.
+    
+    Parameters
+    ----------
+    formula : str
+      Formula, refer to datasets by ‘#Label#‘.
+    label : str
+      Label of the dataset containing the result of the calculation.
+    unit : str, optional
+      Physical unit of the result.
+    description : str, optional
+      Human readable description of the result.
+    vectorized : bool, optional
+      Indicate whether the formula is written in vectorized form. Default is ‘True’.
+
+    """
+    if vectorized is not True:
+      raise NotImplementedError
+    
+    def __add_calculation(**kwargs):
+      
+      formula = kwargs['formula']
+      for d in re.findall(r'#(.*?)#',formula):
+        formula = formula.replace('#{}#'.format(d),"kwargs['{}']['data']".format(d))
+        
+      return {
+              'data':  eval(formula), 
+              'label': kwargs['label'],
+              'meta':  {
+                        'Unit':        kwargs['unit'],
+                        'Description': '{} (formula: {})'.format(kwargs['description'],kwargs['formula']),
+                        'Creator':     'dadf5.py:add_calculation v{}'.format(version)
+                        }
+               }
+    
+    requested    = [{'label':d,'arg':d} for d in set(re.findall(r'#(.*?)#',formula))]               # datasets used in the formula
+    pass_through = {'formula':formula,'label':label,'unit':unit,'description':description} 
+    
+    self.__add_generic_pointwise(__add_calculation,requested,pass_through)
+
+
   def add_Cauchy(self,P='P',F='F'):
     """
-    Adds Cauchy stress calculated from 1st Piola-Kirchhoff stress and deformation gradient.
+    Add Cauchy stress calculated from 1. Piola-Kirchhoff stress and deformation gradient.
+    
+    Parameters
+    ----------
+    P : str, optional
+      Label of the dataset containing the 1. Piola-Kirchhoff stress. Default value is ‘P’.
+    F : str, optional
+      Label of the dataset containing the deformation gradient. Default value is ‘F’.
 
-    Resulting tensor is symmetrized as the Cauchy stress should be symmetric.
     """
-    def Cauchy(F,P):
+    def __add_Cauchy(F,P):
-      sigma = np.einsum('i,ijk,ilk->ijl',1.0/np.linalg.det(F['data']),P['data'],F['data'])
+
-      sigma = (sigma + np.transpose(sigma,(0,2,1)))*0.5                                             # enforce symmetry
       return {
-               'data'  : sigma,
+              'data':  mechanics.Cauchy(F['data'],P['data']),
-               'label' : 'sigma',
+              'label': 'sigma',
-               'meta' : {
+              'meta':  {
-                        'Unit' :        P['meta']['Unit'],
+                        'Unit':        P['meta']['Unit'],
-                        'Description' : 'Cauchy stress calculated from {} ({}) '.format(P['label'],P['meta']['Description'])+\
+                        'Description': 'Cauchy stress calculated from {} ({}) '.format(P['label'],P['meta']['Description'])+\
                                        'and deformation gradient {} ({})'.format(F['label'],F['meta']['Description']),
-                        'Creator' :     'dadf5.py:add_Cauchy v{}'.format(version)
+                        'Creator':     'dadf5.py:add_Cauchy v{}'.format(version)
                         }
               }
       
     requested = [{'label':F,'arg':'F'},
                  {'label':P,'arg':'P'} ]
     
-    self.__add_generic_pointwise(Cauchy,requested)
+    self.__add_generic_pointwise(__add_Cauchy,requested)
 
 
-  def add_Mises(self,x):
+  def add_determinant(self,x):
-    """Adds the equivalent Mises stress or strain of a tensor."""
+    """
-    def Mises(x):
+    Add the determinant of a tensor.
 
-      if x['meta']['Unit'] == b'Pa': #ToDo: Should we use this? Then add_Cauchy  and add_strain_tensors also should perform sanity checks
+    Parameters
-        factor = 3.0/2.0
+    ----------
-        t = 'stress'
+    x : str
-      elif x['meta']['Unit'] == b'1':
+      Label of the dataset containing a tensor.
-        factor = 2.0/3.0
-        t = 'strain'
-      else:
-        print(x['meta']['Unit'])
-        raise ValueError
 
-      d = x['data']
+    """
-      dev = d - np.einsum('ijk,i->ijk',np.broadcast_to(np.eye(3),[d.shape[0],3,3]),np.trace(d,axis1=1,axis2=2)/3.0)
+    def __add_determinant(x):
-      #dev_sym = (dev + np.einsum('ikj',dev))*0.5 # ToDo: this is not needed (only if the input is not symmetric, but then the whole concept breaks down)
       
       return {
-               'data' :  np.sqrt(np.einsum('ijk->i',dev**2)*factor), 
+              'data':  np.linalg.det(x['data']),
-               'label' : '{}_vM'.format(x['label']),
+              'label': 'det({})'.format(x['label']),
-               'meta' : {
+              'meta':  {
-                        'Unit' :        x['meta']['Unit'],
+                        'Unit':        x['meta']['Unit'],
-                        'Description' : 'Mises equivalent {} of {} ({})'.format(t,x['label'],x['meta']['Description']),
+                        'Description': 'Determinant of tensor {} ({})'.format(x['label'],x['meta']['Description']),
-                        'Creator' :     'dadf5.py:add_Mises_stress v{}'.format(version)
+                        'Creator':     'dadf5.py:add_determinant v{}'.format(version)
                         }
               }
       
     requested = [{'label':x,'arg':'x'}]
     
-    self.__add_generic_pointwise(Mises,requested)
+    self.__add_generic_pointwise(__add_determinant,requested)
+
+
+  def add_deviator(self,x):
+    """
+    Add the deviatoric part of a tensor.
+
+    Parameters
+    ----------
+    x : str
+      Label of the dataset containing a tensor.
+
+    """
+    def __add_deviator(x):
+      
+      if not np.all(np.array(x['data'].shape[1:]) == np.array([3,3])):
+        raise ValueError
+      
+      return {
+              'data':  mechanics.deviatoric_part(x['data']),
+              'label': 's_{}'.format(x['label']),
+              'meta':  {
+                        'Unit':        x['meta']['Unit'],
+                        'Description': 'Deviator of tensor {} ({})'.format(x['label'],x['meta']['Description']),
+                        'Creator':     'dadf5.py:add_deviator v{}'.format(version)
+                        }
+               }
+      
+    requested = [{'label':x,'arg':'x'}]
+    
+    self.__add_generic_pointwise(__add_deviator,requested)
+    
+    
+  def add_maximum_shear(self,x):
+    """
+    Add maximum shear components of symmetric tensor.
+    
+    Parameters
+    ----------
+    x : str
+      Label of the dataset containing a symmetric tensor.
+
+    """
+    def __add_maximum_shear(x):
+
+      return {
+              'data':  mechanics.maximum_shear(x['data']),
+              'label': 'max_shear({})'.format(x['label']),
+              'meta':  {
+                        'Unit':        x['meta']['Unit'],
+                        'Description': 'Maximum shear component of of {} ({})'.format(x['label'],x['meta']['Description']),
+                        'Creator':     'dadf5.py:add_maximum_shear v{}'.format(version)
+                        }
+               }
+
+    requested = [{'label':x,'arg':'x'}]
+
+    self.__add_generic_pointwise(__add_maximum_shear,requested)
+
+
+  def add_Mises(self,x):
+    """
+    Add the equivalent Mises stress or strain of a symmetric tensor.
+    
+    Parameters
+    ----------
+    x : str
+      Label of the dataset containing a symmetric stress or strain tensor.
+
+    """
+    def __add_Mises(x):
+
+      t = 'strain' if x['meta']['Unit'] == '1' else \
+          'stress'
+      return {
+              'data':  mechanics.Mises_strain(x['data']) if t=='strain' else  mechanics.Mises_stress(x['data']),
+              'label': '{}_vM'.format(x['label']),
+              'meta':  {
+                        'Unit':        x['meta']['Unit'],
+                        'Description': 'Mises equivalent {} of {} ({})'.format(t,x['label'],x['meta']['Description']),
+                        'Creator':     'dadf5.py:add_Mises v{}'.format(version)
+                        }
+              }
+      
+    requested = [{'label':x,'arg':'x'}]
+    
+    self.__add_generic_pointwise(__add_Mises,requested)
 
 
   def add_norm(self,x,ord=None):
     """
-    Adds norm of vector or tensor.
+    Add the norm of vector or tensor.
+    
+    Parameters
+    ----------
+    x : str
+      Label of the dataset containing a vector or tensor.
+    ord : {non-zero int, inf, -inf, ‘fro’, ‘nuc’}, optional
+      Order of the norm. inf means numpy’s inf object. For details refer to numpy.linalg.norm.
 
-    See numpy.linalg.norm manual for details.
     """
-    def norm(x,ord):
+    def __add_norm(x,ord):
 
       o = ord
       if len(x['data'].shape) == 2:
@@ -442,177 +680,111 @@ class DADF5():
         raise ValueError
 
       return {
-               'data' : np.linalg.norm(x['data'],ord=o,axis=axis,keepdims=True),
+              'data':  np.linalg.norm(x['data'],ord=o,axis=axis,keepdims=True),
-               'label' : '|{}|_{}'.format(x['label'],o),
+              'label': '|{}|_{}'.format(x['label'],o),
-               'meta' : {
+              'meta':  {
-                        'Unit' :        x['meta']['Unit'],
+                        'Unit':        x['meta']['Unit'],
-                        'Description' : '{}-Norm of {} {} ({})'.format(ord,t,x['label'],x['meta']['Description']),
+                        'Description': '{}-Norm of {} {} ({})'.format(ord,t,x['label'],x['meta']['Description']),
-                        'Creator' :     'dadf5.py:add_norm v{}'.format(version)
+                        'Creator':     'dadf5.py:add_norm v{}'.format(version)
                         }
                }
 
     requested = [{'label':x,'arg':'x'}]
 
-    self.__add_generic_pointwise(norm,requested,{'ord':ord})
+    self.__add_generic_pointwise(__add_norm,requested,{'ord':ord})
     
     
-  def add_absolute(self,x):
+  def add_principal_components(self,x):
-    """Adds absolute value."""
+    """
-    def absolute(x):
+    Add principal components of symmetric tensor.
+    
+    The principal components are sorted in descending order, each repeated according to its multiplicity.
+    
+    Parameters
+    ----------
+    x : str
+      Label of the dataset containing a symmetric tensor.
+
+    """
+    def __add_principal_components(x):
 
       return {
-               'data' : np.abs(x['data']),
+              'data':  mechanics.principal_components(x['data']),
-               'label' : '|{}|'.format(x['label']),
+              'label': 'lambda_{}'.format(x['label']),
-               'meta' : {
+              'meta':  {
-                        'Unit' :        x['meta']['Unit'],
+                        'Unit':        x['meta']['Unit'],
-                        'Description' : 'Absolute value of {} ({})'.format(x['label'],x['meta']['Description']),
+                        'Description': 'Pricipal components of {} ({})'.format(x['label'],x['meta']['Description']),
-                        'Creator' :     'dadf5.py:add_abs v{}'.format(version)
+                        'Creator':     'dadf5.py:add_principal_components v{}'.format(version)
                         }
                }
 
     requested = [{'label':x,'arg':'x'}]
 
-    self.__add_generic_pointwise(absolute,requested)
+    self.__add_generic_pointwise(__add_principal_components,requested)
-
-
-  def add_determinant(self,x):
-    """Adds the determinant component of a tensor."""
-    def determinant(x):
-      
-      return  {
-               'data' : np.linalg.det(x['data']),
-               'label' : 'det({})'.format(x['label']),
-               'meta' : {
-                        'Unit' :        x['meta']['Unit'],
-                        'Description' : 'Determinant of tensor {} ({})'.format(x['label'],x['meta']['Description']),
-                        'Creator' :     'dadf5.py:add_determinant v{}'.format(version)
-                        }
-               }
-      
-    requested = [{'label':x,'arg':'x'}]
-    
-    self.__add_generic_pointwise(determinant,requested)
 
 
   def add_spherical(self,x):
-    """Adds the spherical component of a tensor."""
+    """
-    def spherical(x):
+    Add the spherical (hydrostatic) part of a tensor.
+
+    Parameters
+    ----------
+    x : str
+      Label of the dataset containing a tensor.
+
+    """
+    def __add_spherical(x):
       
       if not np.all(np.array(x['data'].shape[1:]) == np.array([3,3])):
         raise ValueError
 
       return {
-               'data' : np.trace(x['data'],axis1=1,axis2=2)/3.0,
+              'data':  mechanics.spherical_part(x['data']),
-               'label' : 'sph({})'.format(x['label']),
+              'label': 'p_{}'.format(x['label']),
-               'meta' : {
+              'meta':  {
-                        'Unit' :        x['meta']['Unit'],
+                        'Unit':        x['meta']['Unit'],
-                        'Description' : 'Spherical component of tensor {} ({})'.format(x['label'],x['meta']['Description']),
+                        'Description': 'Spherical component of tensor {} ({})'.format(x['label'],x['meta']['Description']),
-                        'Creator' :     'dadf5.py:add_spherical v{}'.format(version)
+                        'Creator':     'dadf5.py:add_spherical v{}'.format(version)
                         }
                }
 
     requested = [{'label':x,'arg':'x'}]
     
-    self.__add_generic_pointwise(spherical,requested)
+    self.__add_generic_pointwise(__add_spherical,requested)
 
 
-  def add_deviator(self,x):
+  def add_strain_tensor(self,F='F',t='U',m=0):
-    """Adds the deviator of a tensor."""
+    """
-    def deviator(x):
+    Add strain tensor calculated from a deformation gradient.
-      d = x['data']
     
-      if not np.all(np.array(d.shape[1:]) == np.array([3,3])):
+    For details refer to damask.mechanics.strain_tensor
-        raise ValueError
+    
+    Parameters
+    ----------
+    F : str, optional
+      Label of the dataset containing the deformation gradient. Default value is ‘F’.
+    t : {‘V’, ‘U’}, optional
+      Type of the polar decomposition, ‘V’ for right stretch tensor and ‘U’ for left stretch tensor.
+      Defaults value is ‘U’.
+    m : float, optional
+      Order of the strain calculation. Default value is ‘0.0’.
+
+    """
+    def __add_strain_tensor(F,t,m):
       
       return {
-               'data' :  d - np.einsum('ijk,i->ijk',np.broadcast_to(np.eye(3),[d.shape[0],3,3]),np.trace(d,axis1=1,axis2=2)/3.0), 
+              'data':  mechanics.strain_tensor(F['data'],t,m), 
-               'label' : 'dev({})'.format(x['label']),
+              'label': 'epsilon_{}^{}({})'.format(t,m,F['label']),
-               'meta' : {
+              'meta':  {
-                        'Unit' :        x['meta']['Unit'],
+                        'Unit':        F['meta']['Unit'],
-                        'Description' : 'Deviator of tensor {} ({})'.format(x['label'],x['meta']['Description']),
+                        'Description': 'Strain tensor of {} ({})'.format(F['label'],F['meta']['Description']),
-                        'Creator' :     'dadf5.py:add_deviator v{}'.format(version)
+                        'Creator':     'dadf5.py:add_strain_tensor v{}'.format(version)
                         }
                }
 
-    requested = [{'label':x,'arg':'x'}]
+    requested = [{'label':F,'arg':'F'}]
     
-    self.__add_generic_pointwise(deviator,requested)
+    self.__add_generic_pointwise(__add_strain_tensor,requested,{'t':t,'m':m})
-    
-
-  def add_calculation(self,formula,label,unit='n/a',description=None,vectorized=True):
-    """
-    General formula.
-    
-    Works currently only for vectorized expressions
-    
-    """
-    if vectorized is not True:
-      raise NotImplementedError
-    
-    def calculation(**kwargs):
-      
-      formula = kwargs['formula']
-      for d in re.findall(r'#(.*?)#',formula):
-        formula = re.sub('#{}#'.format(d),"kwargs['{}']['data']".format(d),formula)
-        
-      return  {
-               'data' : eval(formula), 
-               'label' : kwargs['label'],
-               'meta' : {
-                        'Unit' :        kwargs['unit'],
-                        'Description' : '{}'.format(kwargs['description']),
-                        'Creator' :     'dadf5.py:add_calculation v{}'.format(version)
-                        }
-               }
-    
-    requested    = [{'label':d,'arg':d} for d in re.findall(r'#(.*?)#',formula)]         # datasets used in the formula
-    pass_through = {'formula':formula,'label':label,'unit':unit,'description':description} 
-    
-    self.__add_generic_pointwise(calculation,requested,pass_through)
-
-
-  def add_strain_tensor(self,t,ord,defgrad='F'): #ToDo: Use t and ord
-    """
-    Adds the a strain tensor.
-    
-    Albrecht Bertram: Elasticity and Plasticity of Large Deformations An Introduction (3rd Edition, 2012), p. 102.
-    """
-    def strain_tensor(defgrad,t,ord):
-      
-      operator = { 
-                   'V#ln':   lambda V: np.log(V),
-                   'U#ln':   lambda U: np.log(U),
-                   'V#Biot': lambda V: np.broadcast_to(np.ones(3),[V.shape[0],3]) - 1.0/V,
-                   'U#Biot': lambda U: U - np.broadcast_to(np.ones(3),[U.shape[0],3]),
-                   'V#Green':lambda V: np.broadcast_to(np.ones(3),[V.shape[0],3]) - 1.0/V**2,
-                   'U#Green':lambda U: U**2 - np.broadcast_to(np.ones(3),[U.shape[0],3]), 
-                 }
-
-      (U,S,Vh) = np.linalg.svd(defgrad['data'])                                                             # singular value decomposition
-      R_inv    = np.transpose(np.matmul(U,Vh),(0,2,1))                                                      # transposed rotation of polar decomposition
-      U        = np.matmul(R_inv,defgrad['data'])                                                           # F = RU
-      (D,V)    = np.linalg.eigh((U+np.transpose(U,(0,2,1)))*.5)                                             # eigen decomposition (of symmetric(ed) matrix)
-
-      neg      = np.where(D < 0.0)                                                                          # find negative eigenvalues ...
-      D[neg[0],neg[1]]   = D[neg[0],neg[1]]* -1                                                             # ... flip value ...
-      V[neg[0],:,neg[1]] = V[neg[0],:,neg[1]]* -1                                                           # ... and vector
-      
-      d = operator['V#ln'](D)
-      a = np.matmul(V,np.einsum('ij,ikj->ijk',d,V))
-      
-      return  {
-               'data' : a, 
-               'label' : 'ln(V)({})'.format(defgrad['label']),
-               'meta' : {
-                        'Unit' :        defgrad['meta']['Unit'],
-                        'Description' : 'Strain tensor ln(V){} ({})'.format(defgrad['label'],defgrad['meta']['Description']),
-                        'Creator' :     'dadf5.py:add_deviator v{}'.format(version)
-                        }
-               }
-
-    requested = [{'label':defgrad,'arg':'defgrad'}]
-    
-    self.__add_generic_pointwise(strain_tensor,requested,{'t':t,'ord':ord})
 
 
   def __add_generic_pointwise(self,func,datasets_requested,extra_args={}):
@@ -643,12 +815,12 @@ class DADF5():
     todo = []
     # ToDo: It would be more memory efficient to read only from file when required, i.e. do to it in pool.add_task
     for group in self.groups_with_datasets([d['label'] for d in datasets_requested]):
-      with h5py.File(self.filename,'r') as f:
+      with h5py.File(self.fname,'r') as f:
         datasets_in = {}
         for d in datasets_requested:
           loc  = f[group+'/'+d['label']]
           data = loc[()]
-          meta = {k:loc.attrs[k] for k in loc.attrs.keys()}
+          meta = {k:loc.attrs[k].decode() for k in loc.attrs.keys()}
           datasets_in[d['arg']] = {'data': data, 'meta' : meta, 'label' : d['label']}
 
       todo.append({'in':{**datasets_in,**extra_args},'func':func,'group':group,'results':results})
@@ -658,10 +830,10 @@ class DADF5():
     N_not_calculated = len(todo)
     while N_not_calculated > 0:    
       result = results.get()
-      with h5py.File(self.filename,'a') as f:                                                       # write to file
+      with h5py.File(self.fname,'a') as f:                                                       # write to file
         dataset_out = f[result['group']].create_dataset(result['label'],data=result['data'])
         for k in result['meta'].keys():
-          dataset_out.attrs[k] = result['meta'][k]
+          dataset_out.attrs[k] = result['meta'][k].encode()
         N_not_calculated-=1
       
       if N_added < len(todo):                                                                       # add more jobs

python/damask/geom.py

@@ -2,6 +2,7 @@ import os
 from io import StringIO
 
 import numpy as np
+from scipy import ndimage
 import vtk
 from vtk.util import numpy_support
 
@@ -30,7 +31,6 @@ class Geom():
             comments lines.
 
         """
-    self.__transforms__ = \
         self.set_microstructure(microstructure)
         self.set_size(size)
         self.set_origin(origin)
@@ -239,8 +239,8 @@ class Geom():
         header.append('homogenization {}'.format(self.get_homogenization()))
         return header
         
-  @classmethod
+    @staticmethod
-  def from_file(cls,fname):
+    def from_file(fname):
         """
         Reads a geom file.
 
@@ -250,7 +250,11 @@ class Geom():
             geometry file to read.
 
         """
-    with (open(fname) if isinstance(fname,str) else fname) as f:
+        try:
+            f = open(fname)
+        except TypeError:
+            f = fname
+
         f.seek(0)
         header_length,keyword = f.readline().split()[:2]
         header_length = int(header_length)
@@ -286,7 +290,6 @@ class Geom():
                                         abs(int(items[2])-int(items[0]))+1,dtype=float)
                 else:                        items = list(map(float,items))
             else:                            items = list(map(float,items))
-      
             microstructure[i:i+len(items)] = items
             i += len(items)
         
@@ -297,9 +300,10 @@ class Geom():
         if not np.any(np.mod(microstructure.flatten(),1) != 0.0):                                   # no float present
             microstructure = microstructure.astype('int')
         
-    return cls(microstructure.reshape(grid),size,origin,homogenization,comments)
+        return Geom(microstructure.reshape(grid),size,origin,homogenization,comments)
 
-  def to_file(self,fname):
+
+    def to_file(self,fname,pack=None):
         """
         Writes a geom file.
 
@@ -307,16 +311,62 @@ class Geom():
         ----------
         fname : str or file handle
             geometry file to write.
+        pack : bool, optional
+            compress geometry with 'x of y' and 'a to b'.
 
         """
         header = self.get_header()
         grid   = self.get_grid()
-    format_string = '%{}i'.format(1+int(np.floor(np.log10(np.nanmax(self.microstructure))))) if self.microstructure.dtype == int \
+        
-               else '%g'
+        if pack is None:
+            plain = grid.prod()/np.unique(self.microstructure).size < 250
+        else:
+            plain = not pack
+
+        if plain:
+            format_string = '%g' if self.microstructure.dtype in np.sctypes['float'] else \
+                            '%{}i'.format(1+int(np.floor(np.log10(np.nanmax(self.microstructure)))))
             np.savetxt(fname,
                        self.microstructure.reshape([grid[0],np.prod(grid[1:])],order='F').T,
                        header='\n'.join(header), fmt=format_string, comments='')
+        else:
+            try:
+                f = open(fname,'w')
+            except TypeError:
+                f = fname
 
+            compressType = None
+            former = start = -1
+            reps = 0
+            for current in self.microstructure.flatten('F'):
+                if abs(current - former) == 1 and (start - current) == reps*(former - current):
+                    compressType = 'to'
+                    reps += 1
+                elif current == former and start == former:
+                    compressType = 'of'
+                    reps += 1
+                else:
+                    if   compressType is None:
+                        f.write('\n'.join(self.get_header())+'\n')
+                    elif compressType == '.':
+                        f.write('{}\n'.format(former))
+                    elif compressType == 'to':
+                        f.write('{} to {}\n'.format(start,former))
+                    elif compressType == 'of':
+                        f.write('{} of {}\n'.format(reps,former))
+
+                    compressType = '.'
+                    start = current
+                    reps = 1
+
+                former = current
+
+            if compressType == '.':
+                f.write('{}\n'.format(former))
+            elif compressType == 'to':
+                f.write('{} to {}\n'.format(start,former))
+            elif compressType == 'of':
+                f.write('{} of {}\n'.format(reps,former))
 
                  
     def to_vtk(self,fname=None):
@@ -387,3 +437,91 @@ class Geom():
         self.to_file(f)
         f.seek(0)
         return ''.join(f.readlines())
+
+
+    def mirror(self,directions,reflect=False):
+        """
+        Mirror microstructure along given directions.
+
+        Parameters
+        ----------
+        directions : iterable containing str
+            direction(s) along which the microstructure is mirrored. Valid entries are 'x', 'y', 'z'.
+        reflect : bool, optional
+            reflect (include) outermost layers.
+
+        """
+        valid = {'x','y','z'}
+        if not all(isinstance(d, str) for d in directions):
+            raise TypeError('Directions are not of type str.')
+        elif not set(directions).issubset(valid):
+            raise ValueError('Invalid direction specified {}'.format(*set(directions).difference(valid)))
+
+        limits = [None,None] if reflect else [-2,0]
+        ms = self.get_microstructure()
+
+        if 'z' in directions:
+            ms = np.concatenate([ms,ms[:,:,limits[0]:limits[1]:-1]],2)
+        if 'y' in directions:
+            ms = np.concatenate([ms,ms[:,limits[0]:limits[1]:-1,:]],1)
+        if 'x' in directions:
+            ms = np.concatenate([ms,ms[limits[0]:limits[1]:-1,:,:]],0)
+     
+        return self.update(ms,rescale=True)
+        #self.add_comments('tbd')
+
+
+    def scale(self,grid):
+        """
+        Scale microstructure to new grid.
+
+        Parameters
+        ----------
+        grid : iterable of int
+            new grid dimension
+
+        """
+        return self.update(
+                           ndimage.interpolation.zoom(
+                                                      self.microstructure,
+                                                      grid/self.get_grid(),
+                                                      output=self.microstructure.dtype,
+                                                      order=0,
+                                                      mode='nearest',
+                                                      prefilter=False
+                                                     )
+                          )
+        #self.add_comments('tbd')
+
+
+    def clean(self,stencil=3):
+        """
+        Smooth microstructure by selecting most frequent index within given stencil at each location.
+
+        Parameters
+        ----------
+        stencil : int, optional
+            size of smoothing stencil.
+
+        """
+        def mostFrequent(arr):
+            unique, inverse = np.unique(arr, return_inverse=True)
+            return unique[np.argmax(np.bincount(inverse))]
+
+        return self.update(ndimage.filters.generic_filter(
+                                                          self.microstructure,
+                                                          mostFrequent,
+                                                          size=(stencil,)*3
+                                                         ).astype(self.microstructure.dtype)
+                          )
+        #self.add_comments('tbd')
+
+
+    def renumber(self):
+        """Renumber sorted microstructure indices to 1,...,N."""
+        renumbered = np.empty(self.get_grid(),dtype=self.microstructure.dtype)
+        for i, oldID in enumerate(np.unique(self.microstructure)):
+          renumbered = np.where(self.microstructure == oldID, i+1, renumbered)
+
+        return self.update(renumbered)
+        #self.add_comments('tbd')

python/damask/mechanics.py

@@ -0,0 +1,266 @@
+import numpy as np
+
+def Cauchy(F,P):
+    """
+    Return Cauchy stress calculated from 1. Piola-Kirchhoff stress and deformation gradient.
+      
+    Resulting tensor is symmetrized as the Cauchy stress needs to be symmetric.
+    
+    Parameters
+    ----------
+    F : numpy.array of shape (:,3,3) or (3,3)
+      Deformation gradient.
+    P : numpy.array of shape (:,3,3) or (3,3)
+      1. Piola-Kirchhoff stress.
+
+    """
+    if np.shape(F) == np.shape(P) == (3,3):
+        sigma = 1.0/np.linalg.det(F) * np.dot(P,F.T)
+    else:
+        sigma = np.einsum('i,ijk,ilk->ijl',1.0/np.linalg.det(F),P,F)
+    return symmetric(sigma)
+
+
+def PK2(F,P):
+    """
+    Return 2. Piola-Kirchhoff stress calculated from 1. Piola-Kirchhoff stress and deformation gradient.
+      
+    Parameters
+    ----------
+    F : numpy.array of shape (:,3,3) or (3,3)
+      Deformation gradient.
+    P : numpy.array of shape (:,3,3) or (3,3)
+      1. Piola-Kirchhoff stress.
+
+    """
+    if np.shape(F) == np.shape(P) == (3,3):
+        S = np.dot(np.linalg.inv(F),P)
+    else:
+        S = np.einsum('ijk,ikl->ijl',np.linalg.inv(F),P)
+    return S
+
+
+def strain_tensor(F,t,m):
+    """
+    Return strain tensor calculated from deformation gradient.
+      
+    For details refer to https://en.wikipedia.org/wiki/Finite_strain_theory and
+    https://de.wikipedia.org/wiki/Verzerrungstensor
+    
+    Parameters
+    ----------
+    F : numpy.array of shape (:,3,3) or (3,3)
+      Deformation gradient.
+    t : {‘V’, ‘U’}
+      Type of the polar decomposition, ‘V’ for left stretch tensor and ‘U’ for right stretch tensor.
+    m : float
+      Order of the strain.
+
+    """
+    F_ = F.reshape((1,3,3)) if F.shape == (3,3) else F
+    if   t == 'U':
+        B   = np.matmul(F_,transpose(F_))
+        w,n = np.linalg.eigh(B)
+    elif t == 'V':
+        C   = np.matmul(transpose(F_),F_)
+        w,n = np.linalg.eigh(C)
+    
+    if   m > 0.0:
+        eps = 1.0/(2.0*abs(m)) * (+ np.matmul(n,np.einsum('ij,ikj->ijk',w**m,n)) 
+                                  - np.broadcast_to(np.eye(3),[F_.shape[0],3,3]))
+    elif m < 0.0:
+        eps = 1.0/(2.0*abs(m)) * (- np.matmul(n,np.einsum('ij,ikj->ijk',w**m,n))
+                                  + np.broadcast_to(np.eye(3),[F_.shape[0],3,3]))
+    else:
+        eps = np.matmul(n,np.einsum('ij,ikj->ijk',0.5*np.log(w),n))
+      
+    return eps.reshape((3,3)) if np.shape(F) == (3,3) else \
+           eps
+
+
+def deviatoric_part(x):
+    """
+    Return deviatoric part of a tensor.
+      
+    Parameters
+    ----------
+    x : numpy.array of shape (:,3,3) or (3,3)
+      Tensor of which the deviatoric part is computed.
+
+    """
+    return x - np.eye(3)*spherical_part(x) if np.shape(x) == (3,3) else \
+           x - np.einsum('ijk,i->ijk',np.broadcast_to(np.eye(3),[x.shape[0],3,3]),spherical_part(x)) 
+
+
+def spherical_part(x):
+    """
+    Return spherical (hydrostatic) part of a tensor.
+    
+    A single scalar is returned, i.e. the hydrostatic part is not mapped on the 3rd order identity
+    matrix. 
+      
+    Parameters
+    ----------
+    x : numpy.array of shape (:,3,3) or (3,3)
+      Tensor of which the hydrostatic part is computed.
+
+    """
+    return np.trace(x)/3.0 if np.shape(x) == (3,3) else \
+           np.trace(x,axis1=1,axis2=2)/3.0
+    
+    
+def Mises_stress(sigma):
+    """
+    Return the Mises equivalent of a stress tensor.
+    
+    Parameters
+    ----------
+    sigma : numpy.array of shape (:,3,3) or (3,3)
+      Symmetric stress tensor of which the von Mises equivalent is computed.
+
+    """
+    s = deviatoric_part(sigma)
+    return np.sqrt(3.0/2.0*(np.sum(s**2.0))) if np.shape(sigma) == (3,3) else \
+           np.sqrt(3.0/2.0*np.einsum('ijk->i',s**2.0))
+    
+    
+def Mises_strain(epsilon):
+    """
+    Return the Mises equivalent of a strain tensor.
+    
+    Parameters
+    ----------
+    epsilon : numpy.array of shape (:,3,3) or (3,3)
+      Symmetric strain tensor of which the von Mises equivalent is computed.
+
+    """
+    s = deviatoric_part(epsilon)
+    return np.sqrt(2.0/3.0*(np.sum(s**2.0))) if np.shape(epsilon) == (3,3) else \
+           np.sqrt(2.0/3.0*np.einsum('ijk->i',s**2.0))
+
+
+def symmetric(x):
+    """
+    Return the symmetrized tensor.
+    
+    Parameters
+    ----------
+    x : numpy.array of shape (:,3,3) or (3,3)
+      Tensor of which the symmetrized values are computed.
+
+    """
+    return (x+transpose(x))*0.5
+
+
+def maximum_shear(x):
+    """
+    Return the maximum shear component of a symmetric tensor.
+    
+    Parameters
+    ----------
+    x : numpy.array of shape (:,3,3) or (3,3)
+      Symmetric tensor of which the maximum shear is computed.
+
+    """
+    w = np.linalg.eigvalsh(symmetric(x))                                                            # eigenvalues in ascending order
+    return (w[2] - w[0])*0.5 if np.shape(x) == (3,3) else \
+           (w[:,2] - w[:,0])*0.5
+    
+    
+def principal_components(x):
+    """
+    Return the principal components of a symmetric tensor.
+    
+    The principal components (eigenvalues) are sorted in descending order, each repeated according to
+    its multiplicity.
+    
+    Parameters
+    ----------
+    x : numpy.array of shape (:,3,3) or (3,3)
+      Symmetric tensor of which the principal compontents are computed.
+
+    """
+    w = np.linalg.eigvalsh(symmetric(x))                                                            # eigenvalues in ascending order
+    return w[::-1] if np.shape(x) == (3,3) else \
+           w[:,::-1]
+    
+    
+def transpose(x):
+    """
+    Return the transpose of a tensor.
+      
+    Parameters
+    ----------
+    x : numpy.array of shape (:,3,3) or (3,3)
+      Tensor of which the transpose is computed.
+
+    """
+    return x.T if np.shape(x) == (3,3) else \
+           np.transpose(x,(0,2,1))
+
+
+def rotational_part(x):
+    """
+    Return the rotational part of a tensor.
+      
+    Parameters
+    ----------
+    x : numpy.array of shape (:,3,3) or (3,3)
+      Tensor of which the rotational part is computed.
+
+    """
+    return __polar_decomposition(x,'R')[0]
+
+
+def left_stretch(x):
+    """
+    Return the left stretch of a tensor.
+      
+    Parameters
+    ----------
+    x : numpy.array of shape (:,3,3) or (3,3)
+      Tensor of which the left stretch is computed.
+
+    """
+    return __polar_decomposition(x,'V')[0]
+  
+  
+def right_stretch(x):
+    """
+    Return the right stretch of a tensor.
+      
+    Parameters
+    ----------
+    x : numpy.array of shape (:,3,3) or (3,3)
+      Tensor of which the right stretch is computed.
+
+    """
+    return __polar_decomposition(x,'U')[0]
+
+
+def __polar_decomposition(x,requested):
+    """
+    Singular value decomposition.
+      
+    Parameters
+    ----------
+    x : numpy.array of shape (:,3,3) or (3,3)
+      Tensor of which the singular values are computed.
+    requested : iterable of str
+      Requested outputs: ‘R’ for the rotation tensor, 
+      ‘V’ for left stretch tensor and ‘U’ for right stretch tensor.
+
+    """
+    u, s, vh = np.linalg.svd(x)
+    R = np.dot(u,vh) if np.shape(x) == (3,3) else \
+        np.einsum('ijk,ikl->ijl',u,vh)
+    
+    output = []
+    if 'R' in requested:
+        output.append(R)
+    if 'V' in requested:
+        output.append(np.dot(x,R.T) if np.shape(x) == (3,3) else np.einsum('ijk,ilk->ijl',x,R))
+    if 'U' in requested:
+        output.append(np.dot(R.T,x) if np.shape(x) == (3,3) else np.einsum('ikj,ikl->ijl',R,x))
+    
+    return tuple(output)

python/damask/solver/marc.py

@@ -79,9 +79,9 @@ class Marc(Solver):
     exitnumber = -1
     fid_out = open(outFile,'r')
     for line in fid_out:
-      if (string.find(line,'tress iteration') is not -1):
+      if (string.find(line,'tress iteration') != -1):
         print(line)
-      elif (string.find(line,'Exit number') is not -1):
+      elif (string.find(line,'Exit number')   != -1):
         substr = line[string.find(line,'Exit number'):len(line)]
         exitnumber = int(substr[12:16])
 

python/damask/table.py

@@ -0,0 +1,257 @@
+import re
+
+import pandas as pd
+import numpy as np
+
+class Table():
+    """Store spreadsheet-like data."""
+  
+    def __init__(self,data,shapes,comments=None):
+        """
+        New spreadsheet.
+        
+        Parameters
+        ----------
+        data : numpy.ndarray
+            Data.
+        shapes : dict with str:tuple pairs
+            Shapes of the columns. Example 'F':(3,3) for a deformation gradient. 
+        comments : iterable of str, optional
+            Additional, human-readable information.
+        
+        """
+        self.comments = [] if comments is None else [c for c in comments]
+        self.data = pd.DataFrame(data=data)
+        self.shapes = shapes
+        self.__label_condensed()
+
+
+    def __label_flat(self):
+        """Label data individually, e.g. v v v ==> 1_v 2_v 3_v."""
+        labels = []
+        for label,shape in self.shapes.items():
+            size = np.prod(shape)
+            labels += ['{}{}'.format('' if size == 1 else '{}_'.format(i+1),label) for i in range(size)]
+        self.data.columns = labels
+        
+        
+    def __label_condensed(self):
+        """Label data condensed, e.g. 1_v 2_v 3_v ==> v v v."""
+        labels = []
+        for label,shape in self.shapes.items():
+            labels += [label] * np.prod(shape)
+        self.data.columns = labels
+
+
+    def __add_comment(self,label,shape,info):
+        if info is not None:
+            self.comments.append('{}{}: {}'.format(label,
+                                                   ' '+str(shape) if np.prod(shape,dtype=int) > 1 else '',
+                                                   info))
+
+    
+    @staticmethod
+    def from_ASCII(fname):
+        """
+        Create table from ASCII file.
+
+        The first line needs to indicate the number of subsequent header lines as 'n header'.
+        Vector data column labels are indicated by '1_v, 2_v, ..., n_v'.
+        Tensor data column labels are indicated by '3x3:1_T, 3x3:2_T, ..., 3x3:9_T'.
+
+        Parameters
+        ----------
+        fname : file, str, or pathlib.Path
+            Filename or file for reading.
+
+        """
+        try:
+            f = open(fname)
+        except TypeError:
+            f = fname
+
+        header,keyword = f.readline().split()
+        if keyword == 'header':
+            header = int(header)
+        else:
+            raise Exception
+        comments = [f.readline()[:-1] for i in range(1,header)]
+        labels   = f.readline().split()
+       
+        shapes = {}
+        for label in labels:
+            tensor_column = re.search(r'[0-9,x]*?:[0-9]*?_',label)
+            if tensor_column:
+                my_shape = tensor_column.group().split(':',1)[0].split('x')
+                shapes[label.split('_',1)[1]] = tuple([int(d) for d in my_shape])
+            else:
+                vector_column = re.match(r'[0-9]*?_',label)
+                if vector_column:
+                    shapes[label.split('_',1)[1]] = (int(label.split('_',1)[0]),)
+                else:
+                    shapes[label] = (1,)
+        
+        data = pd.read_csv(f,names=list(range(len(labels))),sep=r'\s+').to_numpy()
+
+        return Table(data,shapes,comments)
+
+    @property
+    def labels(self):
+        """Return the labels of all columns."""
+        return list(self.shapes.keys())
+
+
+    def get(self,label):
+        """
+        Get column data.
+
+        Parameters
+        ----------
+        label : str
+            Column label.
+
+        """
+        if re.match(r'[0-9]*?_',label):
+            idx,key = label.split('_',1)
+            data = self.data[key].to_numpy()[:,int(idx)-1].reshape((-1,1))
+        else: 
+            data = self.data[label].to_numpy().reshape((-1,)+self.shapes[label])
+
+        return data.astype(type(data.flatten()[0]))
+
+
+    def set(self,label,data,info=None):
+        """
+        Set column data.
+
+        Parameters
+        ----------
+        label : str
+            Column label.
+        data : np.ndarray
+            New data.
+        info : str, optional
+            Human-readable information about the new data.
+
+        """
+        self.__add_comment(label,data.shape[1:],info)
+
+        if re.match(r'[0-9]*?_',label):
+            idx,key = label.split('_',1)
+            iloc = self.data.columns.get_loc(key).tolist().index(True) + int(idx) -1
+            self.data.iloc[:,iloc] = data
+        else: 
+            self.data[label]       = data.reshape(self.data[label].shape)
+
+
+    def add(self,label,data,info=None):
+        """
+        Add column data.
+
+        Parameters
+        ----------
+        label : str
+            Column label.
+        data : np.ndarray
+            Modified data.
+        info : str, optional
+            Human-readable information about the modified data.
+
+        """
+        self.__add_comment(label,data.shape[1:],info)
+
+        self.shapes[label] = data.shape[1:] if len(data.shape) > 1 else (1,)
+        size = np.prod(data.shape[1:],dtype=int)
+        new = pd.DataFrame(data=data.reshape(-1,size),
+                           columns=[label]*size,
+                          )
+        new.index = self.data.index
+        self.data = pd.concat([self.data,new],axis=1)
+
+
+    def delete(self,label):
+        """
+        Delete column data.
+
+        Parameters
+        ----------
+        label : str
+            Column label.
+
+        """
+        self.data.drop(columns=label,inplace=True)
+
+        del self.shapes[label]
+
+
+    def rename(self,label_old,label_new,info=None):
+        """
+        Rename column data.
+
+        Parameters
+        ----------
+        label_old : str
+            Old column label.
+        label_new : str
+            New column label.
+
+        """
+        self.data.rename(columns={label_old:label_new},inplace=True)
+
+        self.comments.append('{} => {}{}'.format(label_old,
+                                                 label_new,
+                                                 '' if info is None else ': {}'.format(info),
+                                                 ))
+
+        self.shapes[label_new] = self.shapes.pop(label_old)
+
+
+    def sort_by(self,labels,ascending=True):
+        """
+        Get column data.
+
+        Parameters
+        ----------
+        label : str or list
+            Column labels.
+        ascending : bool or list, optional
+            Set sort order.
+
+        """
+        self.__label_flat()
+        self.data.sort_values(labels,axis=0,inplace=True,ascending=ascending)
+        self.__label_condensed()
+        self.comments.append('sorted by [{}]'.format(', '.join(labels)))
+
+
+    def to_ASCII(self,fname):
+        """
+        Store as plain text file.
+
+        Parameters
+        ----------
+        fname : file, str, or pathlib.Path
+            Filename or file for reading.
+
+        """
+        labels = []
+        for l in self.shapes:
+            if(self.shapes[l] == (1,)):
+                labels.append('{}'.format(l))
+            elif(len(self.shapes[l]) == 1):
+                labels += ['{}_{}'.format(i+1,l) \
+                          for i in range(self.shapes[l][0])]
+            else:
+                labels += ['{}:{}_{}'.format('x'.join([str(d) for d in self.shapes[l]]),i+1,l) \
+                          for i in range(np.prod(self.shapes[l],dtype=int))]
+
+        header = ['{} header'.format(len(self.comments)+1)] \
+               + self.comments \
+               + [' '.join(labels)]
+
+        try:
+            f = open(fname,'w')
+        except TypeError:
+            f = fname
+        for line in header: f.write(line+'\n')
+        self.data.to_csv(f,sep=' ',index=False,header=False)

python/damask/test.py

@@ -1,10 +1,8 @@
-# -*- coding: UTF-8 no BOM -*-
-
 import os,sys,shutil
 import logging,logging.config
 import damask
 import numpy as np
-from collections import Iterable
+from collections.abc import Iterable
 from optparse import OptionParser
 
 class Test():
@@ -17,7 +15,7 @@ class Test():
   variants = []
   
   def __init__(self, **kwargs):
-
+    """New test."""
     defaults = {'description': '',
                 'keep':          False,
                 'accept':        False,
@@ -120,22 +118,22 @@ class Test():
     """Delete directory tree containing current results."""
     try:
       shutil.rmtree(self.dirCurrent())
-    except:
+    except FileNotFoundError:
       logging.warning('removal of directory "{}" not possible...'.format(self.dirCurrent()))
 
     try:
       os.mkdir(self.dirCurrent())
       return True
-    except:
+    except FileExistsError:
       logging.critical('creation of directory "{}" failed.'.format(self.dirCurrent()))
       return False
     
   def prepareAll(self):
-    """Do all necessary preparations for the whole test"""
+    """Do all necessary preparations for the whole test."""
     return True
 
   def prepare(self,variant):
-    """Do all necessary preparations for the run of each test variant"""
+    """Do all necessary preparations for the run of each test variant."""
     return True
 
 
@@ -207,9 +205,9 @@ class Test():
     for source,target in zip(list(map(mapA,A)),list(map(mapB,B))):
       try:
         shutil.copy2(source,target)
-      except:
+      except FileNotFoundError:
         logging.critical('error copying {} to {}'.format(source,target))
-        raise
+        raise FileNotFoundError
 
 
   def copy_Reference2Current(self,sourcefiles=[],targetfiles=[]):
@@ -218,9 +216,9 @@ class Test():
     for i,f in enumerate(sourcefiles):
       try:
         shutil.copy2(self.fileInReference(f),self.fileInCurrent(targetfiles[i]))
-      except:
+      except FileNotFoundError:
         logging.critical('Reference2Current: Unable to copy file "{}"'.format(f))
-        raise
+        raise FileNotFoundError
 
 
   def copy_Base2Current(self,sourceDir,sourcefiles=[],targetfiles=[]):
@@ -230,10 +228,10 @@ class Test():
     for i,f in enumerate(sourcefiles):
       try:
         shutil.copy2(os.path.join(source,f),self.fileInCurrent(targetfiles[i]))
-      except:
+      except FileNotFoundError:
         logging.error(os.path.join(source,f))
         logging.critical('Base2Current: Unable to copy file "{}"'.format(f))
-        raise
+        raise FileNotFoundError
 
 
   def copy_Current2Reference(self,sourcefiles=[],targetfiles=[]):
@@ -242,9 +240,9 @@ class Test():
     for i,f in enumerate(sourcefiles):
       try:
         shutil.copy2(self.fileInCurrent(f),self.fileInReference(targetfiles[i]))
-      except:
+      except FileNotFoundError:
         logging.critical('Current2Reference: Unable to copy file "{}"'.format(f))
-        raise
+        raise FileNotFoundError
 
 
   def copy_Proof2Current(self,sourcefiles=[],targetfiles=[]):
@@ -253,9 +251,9 @@ class Test():
     for i,f in enumerate(sourcefiles):
       try:
         shutil.copy2(self.fileInProof(f),self.fileInCurrent(targetfiles[i]))
-      except:
+      except FileNotFoundError:
         logging.critical('Proof2Current: Unable to copy file "{}"'.format(f))
-        raise
+        raise FileNotFoundError
 
 
   def copy_Current2Current(self,sourcefiles=[],targetfiles=[]):
@@ -263,9 +261,10 @@ class Test():
     for i,f in enumerate(sourcefiles):
       try:
         shutil.copy2(self.fileInReference(f),self.fileInCurrent(targetfiles[i]))
-      except:
+      except FileNotFoundError:
         logging.critical('Current2Current: Unable to copy file "{}"'.format(f))
-        raise
+        raise FileNotFoundError
+
 
   def execute_inCurrentDir(self,cmd,streamIn=None,env=None):
 
@@ -439,7 +438,7 @@ class Test():
                      stdTol = 1.0e-6,
                      preFilter = 1.0e-9):
     """
-    Calculate statistics of tables
+    Calculate statistics of tables.
 
     threshold can be used to ignore small values (a negative number disables this feature)
     """
@@ -492,7 +491,7 @@ class Test():
                      rtol    = 1e-5,
                      atol    = 1e-8,
                      debug   = False):
-    """Compare multiple tables with np.allclose"""
+    """Compare multiple tables with np.allclose."""
     if not (isinstance(files, Iterable) and not isinstance(files, str)):       # check whether list of files is requested
       files = [str(files)]
 

python/damask/test/__init__.py

@@ -1,3 +0,0 @@
-"""Test functionality."""
-
-from .test import Test      # noqa

python/tests/conftest.py

@@ -0,0 +1,21 @@
+import os
+
+import pytest
+
+import damask
+
+def pytest_addoption(parser):
+    parser.addoption("--update",
+                     action="store_true",
+                     default=False)
+
+@pytest.fixture
+def update(request):
+    """Store current results as new reference results."""
+    return request.config.getoption("--update")
+
+@pytest.fixture
+def reference_dir_base():
+    """Directory containing reference results."""
+    env = damask.Environment()
+    return os.path.join(env.rootDir(),'python','tests','reference')

python/tests/reference/DADF5/12grains6x7x8.geom

@@ -0,0 +1,125 @@
+68 header
+geom_fromVoronoiTessellation 2.0.3-1073-g6f3cb071 
+<texture>
+[Grain1]
+(gauss)	phi1 358.98	Phi 65.62	phi2 24.48
+[Grain2]
+(gauss)	phi1 121.05	Phi 176.11	phi2 295.73
+[Grain3]
+(gauss)	phi1 43.79	Phi 113.76	phi2 345.90
+[Grain4]
+(gauss)	phi1 265.15	Phi 62.52	phi2 299.71
+[Grain5]
+(gauss)	phi1 221.23	Phi 26.54	phi2 207.05
+[Grain6]
+(gauss)	phi1 249.81	Phi 61.47	phi2 152.14
+[Grain7]
+(gauss)	phi1 332.45	Phi 99.16	phi2 345.34
+[Grain8]
+(gauss)	phi1 312.27	Phi 118.27	phi2 181.59
+[Grain9]
+(gauss)	phi1 303.10	Phi 48.21	phi2 358.03
+[Grain10]
+(gauss)	phi1 338.26	Phi 48.11	phi2 176.78
+[Grain11]
+(gauss)	phi1 115.17	Phi 56.54	phi2 223.84
+[Grain12]
+(gauss)	phi1 281.04	Phi 97.48	phi2 27.94
+<microstructure>
+[Grain1]
+crystallite 1
+(constituent)	phase 1	texture 1	fraction 1.0
+[Grain2]
+crystallite 1
+(constituent)	phase 1	texture 2	fraction 1.0
+[Grain3]
+crystallite 1
+(constituent)	phase 1	texture 3	fraction 1.0
+[Grain4]
+crystallite 1
+(constituent)	phase 1	texture 4	fraction 1.0
+[Grain5]
+crystallite 1
+(constituent)	phase 1	texture 5	fraction 1.0
+[Grain6]
+crystallite 1
+(constituent)	phase 1	texture 6	fraction 1.0
+[Grain7]
+crystallite 1
+(constituent)	phase 1	texture 7	fraction 1.0
+[Grain8]
+crystallite 1
+(constituent)	phase 1	texture 8	fraction 1.0
+[Grain9]
+crystallite 1
+(constituent)	phase 1	texture 9	fraction 1.0
+[Grain10]
+crystallite 1
+(constituent)	phase 1	texture 10	fraction 1.0
+[Grain11]
+crystallite 1
+(constituent)	phase 1	texture 11	fraction 1.0
+[Grain12]
+crystallite 1
+(constituent)	phase 1	texture 12	fraction 1.0
+<!skip>
+grid   a 6 b 7 c 8
+size   x 0.75 y 0.875 z 1.0
+origin x 0.0 y 0.0 z 0.0
+homogenization 1
+ 9  3  3 10  9  9
+ 9  1  1  1  9  9
+ 9 11  1  1  7  9
+ 7 11 11  7  7  7
+ 7 11 11  7  7  7
+12  3  3 10  7 12
+12  3  3 10 10 12
+12  3  3  1  9  9
+ 9  1  1  1  9  9
+ 9  1  1  1  7  7
+ 7  1  1  7  7  7
+12 12  3  7  7  7
+12  3  3  3 12 12
+12  3  3  3 12 12
+12  3  3  1  1 12
+ 9  1  1  1  1  9
+ 6  1  1  1  8  8
+ 7  6  8  8  8  8
+12 12  8  8  8 12
+12  3  3  3 12 12
+12  3  3  3 12 12
+ 5  6  6  6  1 12
+ 6  6  6  6  8  8
+ 6  6  6  8  8  8
+ 8  6  8  8  8  8
+12  5  8  8  8  8
+12  5  5  8  8 12
+ 5  5  5  3 12 12
+ 5  5  6  6  6  5
+ 6  6  6  6  6  6
+ 6  6  6  6  8  8
+ 4  4  6  8  8  8
+ 4  4  2  2  2  8
+ 5  5  5  2  2  2
+ 5  5  5  5  2  5
+ 5  5  5 10 10  5
+ 6  6  6  6 10  4
+ 4  4 11 11  2  4
+ 4  4 11  2  2  4
+ 4  4  2  2  2  2
+ 5  5  5  2  2  2
+ 5  5  5 10 10  5
+ 5  5 10 10 10  9
+ 4 11 11 11 10  9
+ 4  4 11 11 11  4
+ 4  4 11 11  2  4
+ 4  4  2  2  2  2
+ 5  5  2  2  2  2
+ 5  5 10 10 10 10
+ 9 10 10 10 10  9
+ 9 11 11 10  9  9
+ 4 11 11 11  9  9
+ 4 11 11 11  7  7
+ 4  4 11  2  7  7
+12 10 10 10 10  7
+ 9 10 10 10 10  9

python/tests/reference/DADF5/material.config

@@ -0,0 +1,129 @@
+<homogenization>
+[none]
+mech none
+ngrains 1
+
+<texture>
+[Grain1]
+(gauss)	phi1 358.98	Phi 65.62	phi2 24.48
+[Grain2]
+(gauss)	phi1 121.05	Phi 176.11	phi2 295.73
+[Grain3]
+(gauss)	phi1 43.79	Phi 113.76	phi2 345.90
+[Grain4]
+(gauss)	phi1 265.15	Phi 62.52	phi2 299.71
+[Grain5]
+(gauss)	phi1 221.23	Phi 26.54	phi2 207.05
+[Grain6]
+(gauss)	phi1 249.81	Phi 61.47	phi2 152.14
+[Grain7]
+(gauss)	phi1 332.45	Phi 99.16	phi2 345.34
+[Grain8]
+(gauss)	phi1 312.27	Phi 118.27	phi2 181.59
+[Grain9]
+(gauss)	phi1 303.10	Phi 48.21	phi2 358.03
+[Grain10]
+(gauss)	phi1 338.26	Phi 48.11	phi2 176.78
+[Grain11]
+(gauss)	phi1 115.17	Phi 56.54	phi2 223.84
+[Grain12]
+(gauss)	phi1 281.04	Phi 97.48	phi2 27.94
+
+<microstructure>
+[Grain1]
+crystallite 1
+(constituent)	phase 1	texture 1	fraction 1.0
+[Grain2]
+crystallite 1
+(constituent)	phase 1	texture 2	fraction 1.0
+[Grain3]
+crystallite 1
+(constituent)	phase 1	texture 3	fraction 1.0
+[Grain4]
+crystallite 1
+(constituent)	phase 1	texture 4	fraction 1.0
+[Grain5]
+crystallite 1
+(constituent)	phase 1	texture 5	fraction 1.0
+[Grain6]
+crystallite 1
+(constituent)	phase 1	texture 6	fraction 1.0
+[Grain7]
+crystallite 1
+(constituent)	phase 2	texture 7	fraction 1.0
+[Grain8]
+crystallite 1
+(constituent)	phase 2	texture 8	fraction 1.0
+[Grain9]
+crystallite 1
+(constituent)	phase 2	texture 9	fraction 1.0
+[Grain10]
+crystallite 1
+(constituent)	phase 2	texture 10	fraction 1.0
+[Grain11]
+crystallite 1
+(constituent)	phase 2	texture 11	fraction 1.0
+[Grain12]
+crystallite 1
+(constituent)	phase 2	texture 12	fraction 1.0
+
+<phase>
+[pheno_fcc]
+elasticity              hooke
+plasticity              phenopowerlaw
+
+(output) orientation    # quaternion
+(output) F              # deformation gradient tensor
+(output) Fe             # elastic deformation gradient tensor
+(output) Fp             # plastic deformation gradient tensor
+(output) P              # first Piola-Kichhoff stress tensor
+(output) Lp             # plastic velocity gradient tensor
+
+
+lattice_structure       fcc
+Nslip                   12   # per family
+Ntwin                    0   # per family
+
+c11                     106.75e9
+c12                     60.41e9
+c44                     28.34e9
+
+gdot0_slip              0.001
+n_slip                  20
+tau0_slip                 31e6 # per family
+tausat_slip               63e6 # per family
+a_slip                  2.25
+h0_slipslip             75e6
+interaction_slipslip    1 1 1.4 1.4 1.4 1.4
+atol_resistance         1
+
+[pheno_bcc]
+elasticity              hooke
+plasticity              phenopowerlaw
+
+(output) orientation    # quaternion
+(output) F              # deformation gradient tensor
+(output) Fe             # elastic deformation gradient tensor
+(output) Fp             # plastic deformation gradient tensor
+(output) P              # first Piola-Kichhoff stress tensor
+(output) Lp             # plastic velocity gradient tensor
+
+
+lattice_structure       bcc
+Nslip                   12   # per family
+
+c11                     106.75e9
+c12                     60.41e9
+c44                     28.34e9
+
+gdot0_slip              0.001
+n_slip                  20
+tau0_slip                 31e6 # per family
+tausat_slip               63e6 # per family
+a_slip                  2.25
+h0_slipslip             75e6
+interaction_slipslip    1 1 1.4 1.4 1.4 1.4
+atol_resistance         1
+
+<crystallite>
+[dummy]

python/tests/reference/DADF5/tensionY.load

@@ -0,0 +1 @@
+fdot * 0 0 0 1.0e-3 0  0 0 *  stress  0 * *   * * *   * * 0  time 20  incs 40 freq 4

python/tests/reference/Geom/clean_stencil=1.geom

@@ -0,0 +1,25 @@
+4 header
+grid   a 8 b 5 c 4
+size   x 8e-06 y 5e-06 z 4e-06
+origin x 0.0 y 0.0 z 0.0
+homogenization 1
+ 1  1  2 22  2  2  1 21
+ 1  1  6 26  2  2  5 25
+ 1  1 10 30  2  2  9 29
+ 1  1 14 34  2  2 13 33
+ 1  1 18 38  2  2 17 37
+ 1  1  3 23  2  2  2 22
+ 1  1  7 27  2  2  6 26
+ 1  1 11 31  2  2 10 30
+ 1  1 15 35  2  2 14 34
+ 1  1 19 39  2  2 18 38
+ 1  1  4 24  2  2  3 23
+ 1  1  8 28  2  2  7 27
+ 1  1 12 32  2  2 11 31
+ 1  1 16 36  2  2 15 35
+ 1  1 20 40  2  2 19 39
+ 1  1  5 25  2  2  4 24
+ 1  1  9 29  2  2  8 28
+ 1  1 13 33  2  2 12 32
+ 1  1 17 37  2  2 16 36
+ 1  1 21 41  2  2 20 40

python/tests/reference/Geom/clean_stencil=2.geom

@@ -0,0 +1,25 @@
+4 header
+grid   a 8 b 5 c 4
+size   x 8e-06 y 5e-06 z 4e-06
+origin x 0.0 y 0.0 z 0.0
+homogenization 1
+ 1  1  1  2  2  2  1  1
+ 1  1  1  2  2  2  2  1
+ 1  1  1  6  2  2  2  5
+ 1  1  1 10  2  2  2  9
+ 1  1  1 14  2  2  2 13
+ 1  1  1  2  2  2  2  1
+ 1  1  1  2  2  2  2  1
+ 1  1  1  6  2  2  2  5
+ 1  1  1 10  2  2  2  9
+ 1  1  1 14  2  2  2 13
+ 1  1  1  3  2  2  2  2
+ 1  1  1  3  2  2  2  2
+ 1  1  1  7  2  2  2  6
+ 1  1  1 11  2  2  2 10
+ 1  1  1 15  2  2  2 14
+ 1  1  1  4  2  2  2  3
+ 1  1  1  4  2  2  2  3
+ 1  1  1  8  2  2  2  7
+ 1  1  1 12  2  2  2 11
+ 1  1  1 16  2  2  2 15

python/tests/reference/Geom/clean_stencil=3.geom

@@ -0,0 +1,25 @@
+4 header
+grid   a 8 b 5 c 4
+size   x 8e-06 y 5e-06 z 4e-06
+origin x 0.0 y 0.0 z 0.0
+homogenization 1
+ 1  1  1  2  2  2  2 21
+ 1  1  1  2  2  2  2 21
+ 1  1  1  2  2  2  2 25
+ 1  1  1  2  2  2  2 29
+ 1  1  1  2  2  2  2 37
+ 1  1  1  2  2  2  2 21
+ 1  1  1  2  2  2  2 21
+ 1  1  1  2  2  2  2 25
+ 1  1  1  2  2  2  2 29
+ 1  1  1  2  2  2  2 37
+ 1  1  1  2  2  2  2 22
+ 1  1  1  2  2  2  2 22
+ 1  1  1  2  2  2  2 26
+ 1  1  1  2  2  2  2 30
+ 1  1  1  2  2  2  2 38
+ 1  1  1  2  2  2  2 24
+ 1  1  1  2  2  2  2 24
+ 1  1  1  2  2  2  2 28
+ 1  1  1  2  2  2  2 32
+ 1  1  1  2  2  2  2 40

python/tests/reference/Geom/clean_stencil=4.geom

@@ -0,0 +1,25 @@
+4 header
+grid   a 8 b 5 c 4
+size   x 8e-06 y 5e-06 z 4e-06
+origin x 0.0 y 0.0 z 0.0
+homogenization 1
+1 1 1 2 2 2 2 2
+1 1 1 2 2 2 2 2
+1 1 1 2 2 2 2 2
+1 1 1 1 2 2 2 2
+1 1 1 1 2 2 2 2
+1 1 1 2 2 2 2 2
+1 1 1 2 2 2 2 2
+1 1 1 2 2 2 2 2
+1 1 1 1 2 2 2 2
+1 1 1 1 2 2 2 2
+1 1 1 2 2 2 2 2
+1 1 1 2 2 2 2 2
+1 1 1 2 2 2 2 2
+1 1 1 1 2 2 2 2
+1 1 1 1 2 2 2 2
+1 1 1 1 2 2 2 2
+1 1 1 1 2 2 2 2
+1 1 1 1 2 2 2 2
+1 1 1 1 2 2 2 2
+1 1 1 1 2 2 2 2

python/tests/reference/Geom/mirror_directions=x-y-z_reflect=True.geom

@@ -0,0 +1,85 @@
+4 header
+grid   a 16 b 10 c 8
+size   x 1.6e-05 y 1e-05 z 8e-06
+origin x 0.0 y 0.0 z 0.0
+homogenization 1
+ 1  1  2 22  2  2  1 21 21  1  2  2 22  2  1  1
+ 1  1  6 26  2  2  5 25 25  5  2  2 26  6  1  1
+ 1  1 10 30  2  2  9 29 29  9  2  2 30 10  1  1
+ 1  1 14 34  2  2 13 33 33 13  2  2 34 14  1  1
+ 1  1 18 38  2  2 17 37 37 17  2  2 38 18  1  1
+ 1  1 18 38  2  2 17 37 37 17  2  2 38 18  1  1
+ 1  1 14 34  2  2 13 33 33 13  2  2 34 14  1  1
+ 1  1 10 30  2  2  9 29 29  9  2  2 30 10  1  1
+ 1  1  6 26  2  2  5 25 25  5  2  2 26  6  1  1
+ 1  1  2 22  2  2  1 21 21  1  2  2 22  2  1  1
+ 1  1  3 23  2  2  2 22 22  2  2  2 23  3  1  1
+ 1  1  7 27  2  2  6 26 26  6  2  2 27  7  1  1
+ 1  1 11 31  2  2 10 30 30 10  2  2 31 11  1  1
+ 1  1 15 35  2  2 14 34 34 14  2  2 35 15  1  1
+ 1  1 19 39  2  2 18 38 38 18  2  2 39 19  1  1
+ 1  1 19 39  2  2 18 38 38 18  2  2 39 19  1  1
+ 1  1 15 35  2  2 14 34 34 14  2  2 35 15  1  1
+ 1  1 11 31  2  2 10 30 30 10  2  2 31 11  1  1
+ 1  1  7 27  2  2  6 26 26  6  2  2 27  7  1  1
+ 1  1  3 23  2  2  2 22 22  2  2  2 23  3  1  1
+ 1  1  4 24  2  2  3 23 23  3  2  2 24  4  1  1
+ 1  1  8 28  2  2  7 27 27  7  2  2 28  8  1  1
+ 1  1 12 32  2  2 11 31 31 11  2  2 32 12  1  1
+ 1  1 16 36  2  2 15 35 35 15  2  2 36 16  1  1
+ 1  1 20 40  2  2 19 39 39 19  2  2 40 20  1  1
+ 1  1 20 40  2  2 19 39 39 19  2  2 40 20  1  1
+ 1  1 16 36  2  2 15 35 35 15  2  2 36 16  1  1
+ 1  1 12 32  2  2 11 31 31 11  2  2 32 12  1  1
+ 1  1  8 28  2  2  7 27 27  7  2  2 28  8  1  1
+ 1  1  4 24  2  2  3 23 23  3  2  2 24  4  1  1
+ 1  1  5 25  2  2  4 24 24  4  2  2 25  5  1  1
+ 1  1  9 29  2  2  8 28 28  8  2  2 29  9  1  1
+ 1  1 13 33  2  2 12 32 32 12  2  2 33 13  1  1
+ 1  1 17 37  2  2 16 36 36 16  2  2 37 17  1  1
+ 1  1 21 41  2  2 20 40 40 20  2  2 41 21  1  1
+ 1  1 21 41  2  2 20 40 40 20  2  2 41 21  1  1
+ 1  1 17 37  2  2 16 36 36 16  2  2 37 17  1  1
+ 1  1 13 33  2  2 12 32 32 12  2  2 33 13  1  1
+ 1  1  9 29  2  2  8 28 28  8  2  2 29  9  1  1
+ 1  1  5 25  2  2  4 24 24  4  2  2 25  5  1  1
+ 1  1  5 25  2  2  4 24 24  4  2  2 25  5  1  1
+ 1  1  9 29  2  2  8 28 28  8  2  2 29  9  1  1
+ 1  1 13 33  2  2 12 32 32 12  2  2 33 13  1  1
+ 1  1 17 37  2  2 16 36 36 16  2  2 37 17  1  1
+ 1  1 21 41  2  2 20 40 40 20  2  2 41 21  1  1
+ 1  1 21 41  2  2 20 40 40 20  2  2 41 21  1  1
+ 1  1 17 37  2  2 16 36 36 16  2  2 37 17  1  1
+ 1  1 13 33  2  2 12 32 32 12  2  2 33 13  1  1
+ 1  1  9 29  2  2  8 28 28  8  2  2 29  9  1  1
+ 1  1  5 25  2  2  4 24 24  4  2  2 25  5  1  1
+ 1  1  4 24  2  2  3 23 23  3  2  2 24  4  1  1
+ 1  1  8 28  2  2  7 27 27  7  2  2 28  8  1  1
+ 1  1 12 32  2  2 11 31 31 11  2  2 32 12  1  1
+ 1  1 16 36  2  2 15 35 35 15  2  2 36 16  1  1
+ 1  1 20 40  2  2 19 39 39 19  2  2 40 20  1  1
+ 1  1 20 40  2  2 19 39 39 19  2  2 40 20  1  1
+ 1  1 16 36  2  2 15 35 35 15  2  2 36 16  1  1
+ 1  1 12 32  2  2 11 31 31 11  2  2 32 12  1  1
+ 1  1  8 28  2  2  7 27 27  7  2  2 28  8  1  1
+ 1  1  4 24  2  2  3 23 23  3  2  2 24  4  1  1
+ 1  1  3 23  2  2  2 22 22  2  2  2 23  3  1  1
+ 1  1  7 27  2  2  6 26 26  6  2  2 27  7  1  1
+ 1  1 11 31  2  2 10 30 30 10  2  2 31 11  1  1
+ 1  1 15 35  2  2 14 34 34 14  2  2 35 15  1  1
+ 1  1 19 39  2  2 18 38 38 18  2  2 39 19  1  1
+ 1  1 19 39  2  2 18 38 38 18  2  2 39 19  1  1
+ 1  1 15 35  2  2 14 34 34 14  2  2 35 15  1  1
+ 1  1 11 31  2  2 10 30 30 10  2  2 31 11  1  1
+ 1  1  7 27  2  2  6 26 26  6  2  2 27  7  1  1
+ 1  1  3 23  2  2  2 22 22  2  2  2 23  3  1  1
+ 1  1  2 22  2  2  1 21 21  1  2  2 22  2  1  1
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+ 1  1 21 21 41  2  2  2 20 40

python/tests/reference/Geom/scale_grid=10-20-2.geom

@@ -0,0 +1,45 @@
+4 header
+grid   a 10 b 20 c 2
+size   x 8e-06 y 5e-06 z 4e-06
+origin x 0.0 y 0.0 z 0.0
+homogenization 1
+ 1  1  2  2 22  2  2  2  1 21
+ 1  1  2  2 22  2  2  2  1 21
+ 1  1  2  2 22  2  2  2  1 21
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+ 1  1 21 21 41  2  2  2 20 40
+ 1  1 21 21 41  2  2  2 20 40

python/tests/reference/Geom/scale_grid=5-4-20.geom

@@ -0,0 +1,85 @@
+4 header
+grid   a 5 b 4 c 20
+size   x 8e-06 y 5e-06 z 4e-06
+origin x 0.0 y 0.0 z 0.0
+homogenization 1
+ 1  2  2  2 21
+ 1  6  2  2 25
+ 1 14  2  2 33
+ 1 18  2  2 37
+ 1  2  2  2 21
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+ 1 21  2  2 40

python/tests/reference/Geom/scale_grid=8-10-12.geom

@@ -0,0 +1,125 @@
+4 header
+grid   a 8 b 10 c 12
+size   x 8e-06 y 5e-06 z 4e-06
+origin x 0.0 y 0.0 z 0.0
+homogenization 1
+ 1  1  2 22  2  2  1 21
+ 1  1  2 22  2  2  1 21
+ 1  1  6 26  2  2  5 25
+ 1  1  6 26  2  2  5 25
+ 1  1 10 30  2  2  9 29
+ 1  1 10 30  2  2  9 29
+ 1  1 14 34  2  2 13 33
+ 1  1 14 34  2  2 13 33
+ 1  1 18 38  2  2 17 37
+ 1  1 18 38  2  2 17 37
+ 1  1  2 22  2  2  1 21
+ 1  1  2 22  2  2  1 21
+ 1  1  6 26  2  2  5 25
+ 1  1  6 26  2  2  5 25
+ 1  1 10 30  2  2  9 29
+ 1  1 10 30  2  2  9 29
+ 1  1 14 34  2  2 13 33
+ 1  1 14 34  2  2 13 33
+ 1  1 18 38  2  2 17 37
+ 1  1 18 38  2  2 17 37
+ 1  1  3 23  2  2  2 22
+ 1  1  3 23  2  2  2 22
+ 1  1  7 27  2  2  6 26
+ 1  1  7 27  2  2  6 26
+ 1  1 11 31  2  2 10 30
+ 1  1 11 31  2  2 10 30
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+ 1  1 15 35  2  2 14 34
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+ 1  1 19 39  2  2 18 38
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+ 1  1  3 23  2  2  2 22
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+ 1  1  7 27  2  2  6 26
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+ 1  1 11 31  2  2 10 30
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+ 1  1 19 39  2  2 18 38
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+ 1  1  3 23  2  2  2 22
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+ 1  1  7 27  2  2  6 26
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+ 1  1  8 28  2  2  7 27
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+ 1  1 12 32  2  2 11 31
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+ 1  1 16 36  2  2 15 35
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+ 1  1 20 40  2  2 19 39
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+ 1  1  4 24  2  2  3 23
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+ 1  1  8 28  2  2  7 27
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+ 1  1 12 32  2  2 11 31
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+ 1  1 20 40  2  2 19 39
+ 1  1  4 24  2  2  3 23
+ 1  1  4 24  2  2  3 23
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+ 1  1  8 28  2  2  7 27
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+ 1  1 12 32  2  2 11 31
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+ 1  1 20 40  2  2 19 39
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+ 1  1  9 29  2  2  8 28
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+ 1  1 13 33  2  2 12 32
+ 1  1 17 37  2  2 16 36
+ 1  1 17 37  2  2 16 36
+ 1  1 21 41  2  2 20 40
+ 1  1 21 41  2  2 20 40
+ 1  1  5 25  2  2  4 24
+ 1  1  5 25  2  2  4 24
+ 1  1  9 29  2  2  8 28
+ 1  1  9 29  2  2  8 28
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+ 1  1 13 33  2  2 12 32
+ 1  1 17 37  2  2 16 36
+ 1  1 17 37  2  2 16 36
+ 1  1 21 41  2  2 20 40
+ 1  1 21 41  2  2 20 40

python/tests/reference/Table/datatype-mix.txt

@@ -0,0 +1,4 @@
+1 header
+a b
+1.0 hallo
+0.1 "hallo test"

python/tests/reference/Table/whitespace-mix.txt

@@ -0,0 +1,6 @@
+1 header
+a b 1_c 2_c
+1    2 3     4
+5 6 7	 8
+9	10.	12.			12
+

python/tests/test_DADF5.py

@@ -0,0 +1,82 @@
+import shutil
+import os
+
+import pytest
+import numpy as np
+
+from damask import DADF5
+from damask import mechanics
+
+@pytest.fixture
+def default(tmp_path,reference_dir):
+    """Small DADF5 file in temp location for modification."""
+    fname = '12grains6x7x8_tensionY.hdf5'
+    shutil.copy(os.path.join(reference_dir,fname),tmp_path)
+    f = DADF5(os.path.join(tmp_path,fname))
+    f.set_by_time(20.0,20.0)
+    return f
+
+@pytest.fixture
+def reference_dir(reference_dir_base):
+    """Directory containing reference results."""
+    return os.path.join(reference_dir_base,'DADF5')
+
+
+class TestDADF5:
+
+    def test_time_increments(self,default):
+        shape = default.read_dataset(default.get_dataset_location('F'),0).shape
+        default.set_by_time(0.0,20.0)
+        for i in default.iter_visible('increments'):
+           assert shape == default.read_dataset(default.get_dataset_location('F'),0).shape
+
+
+    def test_add_absolute(self,default):
+        default.add_absolute('Fe')
+        loc = {'Fe':   default.get_dataset_location('Fe'),
+               '|Fe|': default.get_dataset_location('|Fe|')}
+        in_memory = np.abs(default.read_dataset(loc['Fe'],0))
+        in_file   = default.read_dataset(loc['|Fe|'],0)
+        assert np.allclose(in_memory,in_file)
+
+    def test_add_Cauchy(self,default):
+        default.add_Cauchy('P','F')
+        loc = {'F':    default.get_dataset_location('F'),
+               'P':    default.get_dataset_location('P'),
+               'sigma':default.get_dataset_location('sigma')}
+        in_memory = mechanics.Cauchy(default.read_dataset(loc['F'],0),
+                                     default.read_dataset(loc['P'],0))
+        in_file   = default.read_dataset(loc['sigma'],0)
+        assert np.allclose(in_memory,in_file)
+
+    def test_add_determinant(self,default):
+        default.add_determinant('P')
+        loc = {'P':     default.get_dataset_location('P'),
+               'det(P)':default.get_dataset_location('det(P)')}
+        in_memory = np.linalg.det(default.read_dataset(loc['P'],0)).reshape((-1,1))
+        in_file   = default.read_dataset(loc['det(P)'],0)
+        assert np.allclose(in_memory,in_file)
+
+    def test_add_deviator(self,default):
+        default.add_deviator('P')
+        loc = {'P'  :default.get_dataset_location('P'),
+               's_P':default.get_dataset_location('s_P')}
+        in_memory = mechanics.deviatoric_part(default.read_dataset(loc['P'],0))
+        in_file   = default.read_dataset(loc['s_P'],0)
+        assert np.allclose(in_memory,in_file)
+
+    def test_add_norm(self,default):
+        default.add_norm('F',1)
+        loc = {'F':    default.get_dataset_location('F'),
+               '|F|_1':default.get_dataset_location('|F|_1')}
+        in_memory = np.linalg.norm(default.read_dataset(loc['F'],0),ord=1,axis=(1,2),keepdims=True)
+        in_file   = default.read_dataset(loc['|F|_1'],0)
+        assert np.allclose(in_memory,in_file)
+
+    def test_add_spherical(self,default):
+        default.add_spherical('P')
+        loc = {'P':   default.get_dataset_location('P'),
+               'p_P': default.get_dataset_location('p_P')}
+        in_memory = mechanics.spherical_part(default.read_dataset(loc['P'],0)).reshape(-1,1)
+        in_file   = default.read_dataset(loc['p_P'],0)
+        assert np.allclose(in_memory,in_file)

python/tests/test_Geom.py

@@ -0,0 +1,99 @@
+import copy
+import os
+
+import pytest
+import numpy as np
+
+from damask import Geom
+
+
+def geom_equal(a,b):
+    return np.all(a.get_microstructure() == b.get_microstructure()) and \
+           np.all(a.get_size()           == b.get_size())           and \
+           np.all(a.get_grid()           == b.get_grid())
+
+@pytest.fixture
+def default():
+    """Simple geometry."""
+    x=np.concatenate((np.ones(40,dtype=int),
+                      np.arange(2,42),
+                      np.ones(40,dtype=int)*2,
+                      np.arange(1,41))).reshape((8,5,4))
+    return Geom(x,[8e-6,5e-6,4e-6])
+
+@pytest.fixture
+def reference_dir(reference_dir_base):
+    """Directory containing reference results."""
+    return os.path.join(reference_dir_base,'Geom')
+
+
+class TestGeom:
+    
+    def test_update(self,default):
+        modified = copy.deepcopy(default)
+        modified.update(
+                        default.get_microstructure(),
+                        default.get_size(),
+                        default.get_origin()
+                       )
+        assert geom_equal(modified,default)
+
+
+    def test_write_read_str(self,default,tmpdir):
+        default.to_file(str(tmpdir.join('default.geom')))
+        new = Geom.from_file(str(tmpdir.join('default.geom')))
+        assert geom_equal(new,default)
+
+    def test_write_read_file(self,default,tmpdir):
+        with open(tmpdir.join('default.geom'),'w') as f:
+            default.to_file(f)
+        with open(tmpdir.join('default.geom')) as f:
+            new = Geom.from_file(f)
+        assert geom_equal(new,default)
+
+    @pytest.mark.parametrize('pack',[True,False])
+    def test_pack(self,default,tmpdir,pack):
+        default.to_file(tmpdir.join('default.geom'),pack=pack)
+        new = Geom.from_file(tmpdir.join('default.geom'))
+        assert geom_equal(new,default)
+
+    @pytest.mark.parametrize('directions,reflect',[
+                                                   (['x'],        False),
+                                                   (['x','y','z'],True),
+                                                   (['z','x','y'],False),
+                                                   (['y','z'],    False)
+                                                  ]
+                            )
+    def test_mirror(self,default,update,reference_dir,directions,reflect):
+        modified = copy.deepcopy(default)
+        modified.mirror(directions,reflect)
+        tag = 'directions={}_reflect={}'.format('-'.join(directions),reflect)
+        reference = os.path.join(reference_dir,'mirror_{}.geom'.format(tag))
+        if update: modified.to_file(reference)
+        assert geom_equal(modified,Geom.from_file(reference))
+
+    @pytest.mark.parametrize('stencil',[(1),(2),(3),(4)])
+    def test_clean(self,default,update,reference_dir,stencil):
+        modified = copy.deepcopy(default)
+        modified.clean(stencil)
+        tag = 'stencil={}'.format(stencil)
+        reference = os.path.join(reference_dir,'clean_{}.geom'.format(tag))
+        if update: modified.to_file(reference)
+        assert geom_equal(modified,Geom.from_file(reference))
+
+    @pytest.mark.parametrize('grid',[
+                                     ((10,11,10)),
+                                     ([10,13,10]),
+                                     (np.array((10,10,10))),
+                                     (np.array((8, 10,12))),
+                                     (np.array((5, 4, 20))),
+                                     (np.array((10,20,2)) )
+                                    ]
+                            )
+    def test_scale(self,default,update,reference_dir,grid):
+        modified = copy.deepcopy(default)
+        modified.scale(grid)
+        tag = 'grid={}'.format('-'.join([str(x) for x in grid]))
+        reference = os.path.join(reference_dir,'scale_{}.geom'.format(tag))
+        if update: modified.to_file(reference)
+        assert geom_equal(modified,Geom.from_file(reference))

python/tests/test_Rotation.py

@@ -0,0 +1,55 @@
+import pytest
+import numpy as np
+
+from damask import Rotation
+   
+n = 1000
+
+@pytest.fixture
+def default():
+    """A set of n random rotations."""
+    return [Rotation.fromRandom() for r in range(n)]
+
+
+class TestRotation:
+
+    def test_Eulers(self,default):
+        for rot in default:
+            assert np.allclose(rot.asQuaternion(), 
+                               Rotation.fromEulers(rot.asEulers()).asQuaternion())
+
+
+    def test_AxisAngle(self,default):
+        for rot in default:
+            assert np.allclose(rot.asEulers(),
+                               Rotation.fromAxisAngle(rot.asAxisAngle()).asEulers())
+
+
+    def test_Matrix(self,default):
+        for rot in default:
+            assert np.allclose(rot.asAxisAngle(),
+                               Rotation.fromMatrix(rot.asMatrix()).asAxisAngle())
+
+
+    def test_Rodriques(self,default):
+        for rot in default:
+            assert np.allclose(rot.asMatrix(),
+                               Rotation.fromRodrigues(rot.asRodrigues()).asMatrix())
+
+
+    def test_Homochoric(self,default):
+        for rot in default:
+            assert np.allclose(rot.asRodrigues(),
+                               Rotation.fromHomochoric(rot.asHomochoric()).asRodrigues())
+
+
+    def test_Cubochoric(self,default):
+        for rot in default:
+            assert np.allclose(rot.asHomochoric(),
+                               Rotation.fromCubochoric(rot.asCubochoric()).asHomochoric())
+
+
+    def test_Quaternion(self,default):
+        for rot in default:
+            assert np.allclose(rot.asCubochoric(),
+                               Rotation.fromQuaternion(rot.asQuaternion()).asCubochoric())

python/tests/test_Table.py

@@ -0,0 +1,128 @@
+import os
+
+import pytest
+import numpy as np
+
+from damask import Table
+
+
+@pytest.fixture
+def default():
+    """Simple Table."""
+    x = np.ones((5,13),dtype=float)
+    return Table(x,{'F':(3,3),'v':(3,),'s':(1,)},['test data','contains only ones'])
+
+@pytest.fixture
+def reference_dir(reference_dir_base):
+    """Directory containing reference results."""
+    return os.path.join(reference_dir_base,'Table')
+
+class TestTable:
+    
+    def test_get_scalar(self,default):
+        d = default.get('s')
+        assert np.allclose(d,1.0) and d.shape[1:] == (1,)
+
+    def test_get_vector(self,default):
+        d = default.get('v')
+        assert np.allclose(d,1.0) and d.shape[1:] == (3,)
+
+    def test_get_tensor(self,default):
+        d = default.get('F')
+        assert np.allclose(d,1.0) and d.shape[1:] == (3,3) 
+
+    def test_get_component(self,default):
+        d = default.get('5_F')
+        assert np.allclose(d,1.0) and d.shape[1:] == (1,)
+  
+    def test_write_read_str(self,default,tmpdir):
+        default.to_ASCII(str(tmpdir.join('default.txt')))
+        new = Table.from_ASCII(str(tmpdir.join('default.txt')))
+        assert all(default.data==new.data)
+
+    def test_write_read_file(self,default,tmpdir):
+        with open(tmpdir.join('default.txt'),'w') as f:
+            default.to_ASCII(f)
+        with open(tmpdir.join('default.txt')) as f:
+            new = Table.from_ASCII(f)
+        assert all(default.data==new.data)
+
+    @pytest.mark.parametrize('fname',['datatype-mix.txt','whitespace-mix.txt'])
+    def test_read_strange(self,reference_dir,fname):
+        with open(os.path.join(reference_dir,fname)) as f:
+            Table.from_ASCII(f)
+    
+    def test_set(self,default):
+        default.set('F',np.zeros((5,3,3)),'set to zero')
+        d=default.get('F')
+        assert np.allclose(d,0.0) and d.shape[1:] == (3,3)
+
+    def test_labels(self,default):
+        assert default.labels == ['F','v','s']
+        
+    def test_add(self,default):
+        d = np.random.random((5,9))
+        default.add('nine',d,'random data')
+        assert np.allclose(d,default.get('nine'))
+
+    def test_rename_equivalent(self,default):
+        v = default.get('v')
+        default.rename('v','u')
+        u = default.get('u')
+        assert np.all(v == u)
+
+    def test_rename_gone(self,default):
+        default.rename('v','V')
+        with pytest.raises(KeyError):
+            default.get('v')
+
+    def test_delete(self,default):
+        default.delete('v')
+        with pytest.raises(KeyError):
+            default.get('v')
+
+
+    def test_invalid_initialization(self):
+        x = np.random.random((5,10))
+        with pytest.raises(ValueError):
+            Table(x,{'F':(3,3)})
+
+    def test_invalid_set(self,default):
+        x = default.get('v')
+        with pytest.raises(ValueError):
+            default.set('F',x,'does not work')
+
+    def test_invalid_get(self,default):
+        with pytest.raises(KeyError):
+            default.get('n')
+
+    def test_sort_scalar(self):
+        x = np.random.random((5,13))
+        t = Table(x,{'F':(3,3),'v':(3,),'s':(1,)},['random test data'])
+        unsort = t.get('s')
+        t.sort_by('s')
+        sort   = t.get('s')
+        assert np.all(np.sort(unsort,0)==sort)
+
+    def test_sort_component(self):
+        x = np.random.random((5,12))
+        t = Table(x,{'F':(3,3),'v':(3,)},['random test data'])
+        unsort = t.get('4_F')
+        t.sort_by('4_F')
+        sort = t.get('4_F')
+        assert np.all(np.sort(unsort,0)==sort)
+
+    def test_sort_revert(self):
+        x = np.random.random((5,12))
+        t = Table(x,{'F':(3,3),'v':(3,)},['random test data'])
+        t.sort_by('4_F',ascending=False)
+        sort = t.get('4_F')
+        assert np.all(np.sort(sort,0)==sort[::-1,:])
+
+    def test_sort(self):
+        t = Table(np.array([[0,1,],[2,1,]]),
+                  {'v':(2,)},
+                  ['test data'])
+        t.add('s',np.array(['b','a']))
+        t.sort_by('s')
+        assert np.all(t.get('1_v') == np.array([2,0]).reshape((2,1)))

python/tests/test_mechanics.py

@@ -0,0 +1,142 @@
+import numpy as np
+from damask import mechanics
+
+class TestMechanics:
+   
+    n = 1000
+    c = np.random.randint(n)
+   
+
+    def test_vectorize_Cauchy(self):
+         P = np.random.random((self.n,3,3))
+         F = np.random.random((self.n,3,3))
+         assert np.allclose(mechanics.Cauchy(F,P)[self.c],
+                            mechanics.Cauchy(F[self.c],P[self.c]))
+
+
+    def test_vectorize_strain_tensor(self):
+         F = np.random.random((self.n,3,3))
+         t = ['V','U'][np.random.randint(0,2)]
+         m = np.random.random()*10. -5.0
+         assert np.allclose(mechanics.strain_tensor(F,t,m)[self.c],
+                            mechanics.strain_tensor(F[self.c],t,m))
+
+
+    def test_vectorize_deviatoric_part(self):
+         x = np.random.random((self.n,3,3))
+         assert np.allclose(mechanics.deviatoric_part(x)[self.c],
+                            mechanics.deviatoric_part(x[self.c]))
+
+
+    def test_vectorize_spherical_part(self):
+         x = np.random.random((self.n,3,3))
+         assert np.allclose(mechanics.spherical_part(x)[self.c],
+                            mechanics.spherical_part(x[self.c]))
+
+
+    def test_vectorize_Mises_stress(self):
+         sigma = np.random.random((self.n,3,3))
+         assert np.allclose(mechanics.Mises_stress(sigma)[self.c],
+                            mechanics.Mises_stress(sigma[self.c]))
+
+
+    def test_vectorize_Mises_strain(self):
+         epsilon = np.random.random((self.n,3,3))
+         assert np.allclose(mechanics.Mises_strain(epsilon)[self.c],
+                            mechanics.Mises_strain(epsilon[self.c]))
+
+
+    def test_vectorize_symmetric(self):
+         x = np.random.random((self.n,3,3))
+         assert np.allclose(mechanics.symmetric(x)[self.c],
+                            mechanics.symmetric(x[self.c]))
+
+
+    def test_vectorize_maximum_shear(self):
+         x = np.random.random((self.n,3,3))
+         assert np.allclose(mechanics.maximum_shear(x)[self.c],
+                            mechanics.maximum_shear(x[self.c]))
+
+
+    def test_vectorize_principal_components(self):
+         x = np.random.random((self.n,3,3))
+         assert np.allclose(mechanics.principal_components(x)[self.c],
+                            mechanics.principal_components(x[self.c]))
+
+
+    def test_vectorize_transpose(self):
+         x = np.random.random((self.n,3,3))
+         assert np.allclose(mechanics.transpose(x)[self.c],
+                            mechanics.transpose(x[self.c]))
+
+
+    def test_vectorize_rotational_part(self):
+         x = np.random.random((self.n,3,3))
+         assert np.allclose(mechanics.rotational_part(x)[self.c],
+                            mechanics.rotational_part(x[self.c]))
+
+
+    def test_vectorize_left_stretch(self):
+         x = np.random.random((self.n,3,3))
+         assert np.allclose(mechanics.left_stretch(x)[self.c],
+                            mechanics.left_stretch(x[self.c]))
+
+
+    def test_vectorize_right_stretch(self):
+         x = np.random.random((self.n,3,3))
+         assert np.allclose(mechanics.right_stretch(x)[self.c],
+                            mechanics.right_stretch(x[self.c]))
+
+
+    def test_Cauchy(self):
+         """Ensure Cauchy stress is symmetrized 1. Piola-Kirchhoff stress for no deformation."""
+         P = np.random.random((self.n,3,3))
+         assert np.allclose(mechanics.Cauchy(np.broadcast_to(np.eye(3),(self.n,3,3)),P),
+                            mechanics.symmetric(P))
+
+
+    def test_strain_tensor_no_rotation(self):
+         """Ensure that left and right stretch give same results for no rotation."""
+         F = np.broadcast_to(np.eye(3),[self.n,3,3])*np.random.random((self.n,3,3))
+         m = np.random.random()*20.0-10.0
+         assert np.allclose(mechanics.strain_tensor(F,'U',m),
+                            mechanics.strain_tensor(F,'V',m))
+   
+
+    def test_strain_tensor_rotation(self):
+         """Ensure that pure rotation results in no strain."""
+         F = mechanics.rotational_part(np.random.random((self.n,3,3)))
+         t = ['V','U'][np.random.randint(0,2)]
+         m = np.random.random()*2.0 - 1.0
+         assert np.allclose(mechanics.strain_tensor(F,t,m),
+                            0.0)
+   
+
+    def test_spherical_deviatoric_part(self):
+         """Ensure that full tensor is sum of spherical and deviatoric part."""
+         x = np.random.random((self.n,3,3))
+         sph = np.broadcast_to(np.eye(3),(self.n,3,3))\
+             * np.repeat(mechanics.spherical_part(x),9).reshape(self.n,3,3)
+         assert np.allclose(sph + mechanics.deviatoric_part(x),
+                            x)
+
+
+    def test_symmetric(self):
+         """Ensure that a symmetric tensor is half of the sum of a tensor and its transpose."""
+         x = np.random.random((self.n,3,3))
+         assert np.allclose(mechanics.symmetric(x)*2.0,
+                            mechanics.transpose(x)+x)
+
+
+    def test_transpose(self):
+         """Ensure that a symmetric tensor equals its transpose."""
+         x = mechanics.symmetric(np.random.random((self.n,3,3)))
+         assert np.allclose(mechanics.transpose(x),
+                            x)
+
+
+    def test_Mises(self):
+         """Ensure that equivalent stress is 3/2 of equivalent strain."""
+         x = np.random.random((self.n,3,3))
+         assert np.allclose(mechanics.Mises_stress(x)/mechanics.Mises_strain(x),
+                            1.5)

src/CPFEM.f90

@@ -178,19 +178,19 @@ subroutine CPFEM_general(mode, parallelExecution, ffn, ffn1, temperature_inp, dt
  if (iand(mode, CPFEM_RESTOREJACOBIAN) /= 0_pInt) &
    CPFEM_dcsde = CPFEM_dcsde_knownGood
 
- !*** age results and write restart data if requested
+ !*** age results
  if (iand(mode, CPFEM_AGERESULTS) /= 0_pInt) then
-   crystallite_F0  = crystallite_partionedF                                                         ! crystallite deformation (_subF is perturbed...)
+   crystallite_F0  = crystallite_partionedF                                                         ! crystallite deformation
    crystallite_Fp0 = crystallite_Fp                                                                 ! crystallite plastic deformation
    crystallite_Lp0 = crystallite_Lp                                                                 ! crystallite plastic velocity
    crystallite_Fi0 = crystallite_Fi                                                                 ! crystallite intermediate deformation
    crystallite_Li0 = crystallite_Li                                                                 ! crystallite intermediate velocity
    crystallite_S0  = crystallite_S                                                                  ! crystallite 2nd Piola Kirchhoff stress
 
-   forall ( i = 1:size(plasticState    )) plasticState(i)%state0     = plasticState(i)%state   ! copy state in this lenghty way because: A component cannot be an array if the encompassing structure is an array
+   forall (i = 1:size(plasticState)) plasticState(i)%state0 = plasticState(i)%state
    do i = 1, size(sourceState)
      do mySource = 1,phase_Nsources(i)
-       sourceState(i)%p(mySource)%state0 = sourceState(i)%p(mySource)%state                    ! copy state in this lenghty way because: A component cannot be an array if the encompassing structure is an array
+       sourceState(i)%p(mySource)%state0 = sourceState(i)%p(mySource)%state
    enddo; enddo
    if (iand(debug_level(debug_CPFEM), debug_levelBasic) /= 0_pInt) then
      write(6,'(a)') '<< CPFEM >> aging states'
@@ -275,7 +275,6 @@ subroutine CPFEM_general(mode, parallelExecution, ffn, ffn1, temperature_inp, dt
        if (iand(debug_level(debug_CPFEM), debug_levelExtensive) /=  0_pInt) &
          write(6,'(a,i8,1x,i2)') '<< CPFEM >> calculation for elFE ip ',elFE,ip
        call materialpoint_stressAndItsTangent(updateJaco, dt)                                     ! calculate stress and its tangent
-       call materialpoint_postResults()
 
      !* parallel computation and calulation not yet done
 
@@ -284,7 +283,6 @@ subroutine CPFEM_general(mode, parallelExecution, ffn, ffn1, temperature_inp, dt
          write(6,'(a,i8,a,i8)') '<< CPFEM >> calculation for elements ',FEsolving_execElem(1),&
                                                                  ' to ',FEsolving_execElem(2)
        call materialpoint_stressAndItsTangent(updateJaco, dt)                                       ! calculate stress and its tangent (parallel execution inside)
-       call materialpoint_postResults()
        CPFEM_calc_done = .true.
      endif
 

src/CPFEM2.f90

@@ -11,7 +11,6 @@ module CPFEM2
   use FEsolving
   use math
   use rotations
-  use mesh
   use material
   use lattice
   use IO
@@ -25,15 +24,19 @@ module CPFEM2
   use crystallite
 #ifdef FEM
   use FEM_Zoo
+  use mesh
+#else
+  use mesh_grid
 #endif
 
   implicit none
   private
 
   public :: &
-    CPFEM_age, &
+    CPFEM_forward, &
     CPFEM_initAll, &
-    CPFEM_results
+    CPFEM_results, &
+    CPFEM_restartWrite
 
 contains
 
@@ -54,10 +57,10 @@ subroutine CPFEM_initAll
   call config_init
   call math_init
   call rotations_init
-  call mesh_init
   call lattice_init
   call HDF5_utilities_init
   call results_init
+  call mesh_init
   call material_init
   call constitutive_init
   call crystallite_init
@@ -90,24 +93,24 @@ subroutine CPFEM_init
 
     fileHandle = HDF5_openFile(trim(getSolverJobName())//trim(rankStr)//'.hdf5')
    
-    call HDF5_read(fileHandle,crystallite_F0, 'convergedF')
+    call HDF5_read(fileHandle,crystallite_F0, 'F')
-    call HDF5_read(fileHandle,crystallite_Fp0,'convergedFp')
+    call HDF5_read(fileHandle,crystallite_Fp0,'Fp')
-    call HDF5_read(fileHandle,crystallite_Fi0,'convergedFi')
+    call HDF5_read(fileHandle,crystallite_Fi0,'Fi')
-    call HDF5_read(fileHandle,crystallite_Lp0,'convergedLp')
+    call HDF5_read(fileHandle,crystallite_Lp0,'Lp')
-    call HDF5_read(fileHandle,crystallite_Li0,'convergedLi')
+    call HDF5_read(fileHandle,crystallite_Li0,'Li')
-    call HDF5_read(fileHandle,crystallite_S0, 'convergedS')
+    call HDF5_read(fileHandle,crystallite_S0, 'S')
     
-    groupPlasticID = HDF5_openGroup(fileHandle,'PlasticPhases')
+    groupPlasticID = HDF5_openGroup(fileHandle,'constituent')
     do ph = 1,size(phase_plasticity)
       write(PlasticItem,*) ph,'_'
-      call HDF5_read(groupPlasticID,plasticState(ph)%state0,trim(PlasticItem)//'convergedStateConst')
+      call HDF5_read(groupPlasticID,plasticState(ph)%state0,trim(PlasticItem)//'omega_plastic')
     enddo
     call HDF5_closeGroup(groupPlasticID)
     
-    groupHomogID = HDF5_openGroup(fileHandle,'HomogStates')
+    groupHomogID = HDF5_openGroup(fileHandle,'materialpoint')
     do homog = 1, material_Nhomogenization
       write(HomogItem,*) homog,'_'
-      call HDF5_read(groupHomogID,homogState(homog)%state0, trim(HomogItem)//'convergedStateHomog')
+      call HDF5_read(groupHomogID,homogState(homog)%state0, trim(HomogItem)//'omega_homogenization')
     enddo
     call HDF5_closeGroup(groupHomogID)
 
@@ -118,13 +121,12 @@ end subroutine CPFEM_init
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief forwards data after successful increment
+!> @brief Forward data after successful increment.
+! ToDo: Any guessing for the current states possible?
 !--------------------------------------------------------------------------------------------------
-subroutine CPFEM_age
+subroutine CPFEM_forward
 
-  integer    ::  i, ph, homog, mySource
+  integer :: i, homog, mySource
-  character(len=32) :: rankStr, PlasticItem, HomogItem
-  integer(HID_T) :: fileHandle, groupPlastic, groupHomog
 
   if (iand(debug_level(debug_CPFEM), debug_levelBasic) /= 0) &
     write(6,'(a)') '<< CPFEM >> aging states'
@@ -149,46 +151,52 @@ subroutine CPFEM_age
     damageState      (homog)%state0 =  damageState      (homog)%state
   enddo
 
-  if (restartWrite) then
+end subroutine CPFEM_forward
-    if (iand(debug_level(debug_CPFEM), debug_levelBasic) /= 0) &
+
-      write(6,'(a)') '<< CPFEM >> writing restart variables of last converged step to hdf5 file'
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Write current constitutive variables for restart to file.
+!--------------------------------------------------------------------------------------------------
+subroutine CPFEM_restartWrite
+
+  integer           :: ph, homog
+  character(len=32) :: rankStr, PlasticItem, HomogItem
+  integer(HID_T)    :: fileHandle, groupPlastic, groupHomog
+
+
+  write(6,'(a)') ' writing constitutive data required for restart to file';flush(6)
     
   write(rankStr,'(a1,i0)')'_',worldrank
   fileHandle = HDF5_openFile(trim(getSolverJobName())//trim(rankStr)//'.hdf5','a')
     
-    call HDF5_write(fileHandle,crystallite_F0,  'convergedF')
+  call HDF5_write(fileHandle,crystallite_partionedF,'F')
-    call HDF5_write(fileHandle,crystallite_Fp0, 'convergedFp')
+  call HDF5_write(fileHandle,crystallite_Fp,        'Fp')
-    call HDF5_write(fileHandle,crystallite_Fi0, 'convergedFi')
+  call HDF5_write(fileHandle,crystallite_Fi,        'Fi')
-    call HDF5_write(fileHandle,crystallite_Lp0, 'convergedLp')
+  call HDF5_write(fileHandle,crystallite_Lp,        'Lp')
-    call HDF5_write(fileHandle,crystallite_Li0, 'convergedLi')
+  call HDF5_write(fileHandle,crystallite_Li,        'Li')
-    call HDF5_write(fileHandle,crystallite_S0,  'convergedS')
+  call HDF5_write(fileHandle,crystallite_S,         'S')
     
-    groupPlastic = HDF5_addGroup(fileHandle,'PlasticPhases')
+  groupPlastic = HDF5_addGroup(fileHandle,'constituent')
   do ph = 1,size(phase_plasticity)
     write(PlasticItem,*) ph,'_'
-      call HDF5_write(groupPlastic,plasticState(ph)%state0,trim(PlasticItem)//'convergedStateConst')
+    call HDF5_write(groupPlastic,plasticState(ph)%state,trim(PlasticItem)//'omega_plastic')
   enddo
   call HDF5_closeGroup(groupPlastic)
 
-    groupHomog = HDF5_addGroup(fileHandle,'HomogStates')
+  groupHomog = HDF5_addGroup(fileHandle,'materialpoint')
   do homog = 1, material_Nhomogenization
     write(HomogItem,*) homog,'_'
-      call HDF5_write(groupHomog,homogState(homog)%state0,trim(HomogItem)//'convergedStateHomog')
+    call HDF5_write(groupHomog,homogState(homog)%state,trim(HomogItem)//'omega_homogenization')
   enddo
   call HDF5_closeGroup(groupHomog)
     
   call HDF5_closeFile(fileHandle)
-    restartWrite = .false.
-  endif
 
-  if (iand(debug_level(debug_CPFEM), debug_levelBasic) /= 0) &
+end subroutine CPFEM_restartWrite
-    write(6,'(a)') '<< CPFEM >> done aging states'
-
-end subroutine CPFEM_age
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief triggers writing of the results
+!> @brief Trigger writing of results.
 !--------------------------------------------------------------------------------------------------
 subroutine CPFEM_results(inc,time)
  

src/DAMASK_abaqus.f

@@ -21,7 +21,6 @@ module DAMASK_interface
  implicit none
  private
  character(len=4), dimension(2),  parameter, public :: INPUTFILEEXTENSION = ['.pes','.inp']
- character(len=4),                parameter, public :: LOGFILEEXTENSION   =  '.log'
  
  public :: &
   DAMASK_interface_init, &

src/DAMASK_marc.f90

@@ -41,8 +41,7 @@ module DAMASK_interface
  implicit none
  private
  
- character(len=4), parameter, public :: InputFileExtension = '.dat'
+ character(len=4), parameter, public :: INPUTFILEEXTENSION = '.dat'
- character(len=4), parameter, public :: LogFileExtension = '.log'
  
  public :: &
   DAMASK_interface_init, &
@@ -363,37 +362,3 @@ subroutine uedinc(inc,incsub)
   call CPFEM_results(inc,cptim)
 
 end subroutine uedinc
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief sets user defined output variables for Marc
-!> @details select a variable contour plotting (user subroutine).
-!--------------------------------------------------------------------------------------------------
-subroutine plotv(v,s,sp,etot,eplas,ecreep,t,m,nn,layer,ndi,nshear,jpltcd)
- use prec
- use mesh
- use IO
- use homogenization
-
- implicit none
- integer,               intent(in) :: &
-   m, &                                                                                             !< element number
-   nn, &                                                                                            !< integration point number
-   layer, &                                                                                         !< layer number
-   ndi, &                                                                                           !< number of direct stress components
-   nshear, &                                                                                        !< number of shear stress components
-   jpltcd                                                                                           !< user variable index
- real(pReal),   dimension(*), intent(in) :: &
-   s, &                                                                                             !< stress array
-   sp, &                                                                                            !< stresses in preferred direction
-   etot, &                                                                                          !< total strain (generalized)
-   eplas, &                                                                                         !< total plastic strain
-   ecreep, &                                                                                        !< total creep strain
-   t                                                                                                !< current temperature
- real(pReal),                 intent(out) :: &
-   v                                                                                                !< variable
-
- if (jpltcd > materialpoint_sizeResults) call IO_error(700,jpltcd)                                  ! complain about out of bounds error
- v = materialpoint_results(jpltcd,nn,mesh_FEasCP('elem', m))
-
-end subroutine plotv

src/FEsolving.f90

@@ -5,7 +5,6 @@
 !--------------------------------------------------------------------------------------------------
 module FEsolving
   use prec
-  use debug
   use IO
   use DAMASK_interface
    
@@ -13,10 +12,6 @@ module FEsolving
   private
  
   logical, public :: &
-#if defined(Marc4DAMASK) || defined(Abaqus)
-    restartRead       = .false., &                                                                  !< restart information to continue calculation from saved state
-#endif
-    restartWrite      = .false., &                                                                  !< write current state to enable restart
     terminallyIll     = .false.                                                                     !< at least one material point is terminally ill
 
   integer, dimension(:,:), allocatable, public :: &
@@ -26,9 +21,7 @@ module FEsolving
     
 #if defined(Marc4DAMASK) || defined(Abaqus)
   logical, public, protected :: & 
-    symmetricSolver   = .false.                                                                     !< use a symmetric FEM solver (only Abaqus)
+    symmetricSolver   = .false.                                                                     !< use a symmetric FEM solver
-  character(len=1024), public :: &
-    modelName                                                                                       !< needs description
   logical, dimension(:,:), allocatable, public :: &
     calcMode                                                                                        !< do calculation or simply collect when using ping pong scheme
 
@@ -37,90 +30,36 @@ module FEsolving
 
 contains
 
-
 #if defined(Marc4DAMASK) || defined(Abaqus)
 !--------------------------------------------------------------------------------------------------
-!> @brief determine whether a symmetric solver is used and whether restart is requested
+!> @brief determine whether a symmetric solver is used
-!> @details restart information is found in input file in case of FEM solvers, in case of spectal
-!> solver the information is provided by the interface module
 !--------------------------------------------------------------------------------------------------
 subroutine FE_init
 
-  integer, parameter :: &
-    FILEUNIT = 222
-  integer :: j
-  character(len=65536) :: tag, line
-  integer, allocatable, dimension(:) :: chunkPos
-
   write(6,'(/,a)')   ' <<<+-  FEsolving init  -+>>>'
   
-  modelName = getSolverJobName() 
+#if defined(Marc4DAMASK)
-  call IO_open_inputFile(FILEUNIT,modelName)
+  block
+    integer, parameter :: FILEUNIT = 222
+    character(len=pStringLen) :: line
+    integer, allocatable, dimension(:) :: chunkPos
+    call IO_open_inputFile(FILEUNIT)
     rewind(FILEUNIT)
     do
-    read (FILEUNIT,'(a1024)',END=100) line
+      read (FILEUNIT,'(a256)',END=100) line
       chunkPos = IO_stringPos(line)
-    tag = IO_lc(IO_stringValue(line,chunkPos,1))                                                    ! extract key
+      if(IO_lc(IO_stringValue(line,chunkPos,1)) == 'solver') then
-    select case(tag)
+        read (FILEUNIT,'(a256)',END=100) line                                                       ! next line
-      case ('solver')
-        read (FILEUNIT,'(a1024)',END=100) line                                                      ! next line
         chunkPos = IO_stringPos(line)
         symmetricSolver = (IO_intValue(line,chunkPos,2) /= 1)
-      case ('restart')
-        read (FILEUNIT,'(a1024)',END=100) line                                                      ! next line
-        chunkPos = IO_stringPos(line)
-        restartWrite = iand(IO_intValue(line,chunkPos,1),1) > 0
-        restartRead  = iand(IO_intValue(line,chunkPos,1),2) > 0
-      case ('*restart')
-        do j=2,chunkPos(1)
-          restartWrite = (IO_lc(IO_StringValue(line,chunkPos,j)) == 'write') .or. restartWrite
-          restartRead  = (IO_lc(IO_StringValue(line,chunkPos,j)) == 'read')  .or. restartRead
-        enddo
-        if(restartWrite) then
-          do j=2,chunkPos(1)
-            restartWrite = (IO_lc(IO_StringValue(line,chunkPos,j)) /= 'frequency=0') .and. restartWrite
-          enddo
-        endif
-    end select
-  enddo
-  100 close(FILEUNIT)
-
-  if (restartRead) then
-#ifdef Marc4DAMASK
-    call IO_open_logFile(FILEUNIT)
-    rewind(FILEUNIT)
-    do
-      read (FILEUNIT,'(a1024)',END=200) line
-      chunkPos = IO_stringPos(line)
-      if (   IO_lc(IO_stringValue(line,chunkPos,1)) == 'restart' &
-       .and. IO_lc(IO_stringValue(line,chunkPos,2)) == 'file'    &
-       .and. IO_lc(IO_stringValue(line,chunkPos,3)) == 'job'     &
-       .and. IO_lc(IO_stringValue(line,chunkPos,4)) == 'id' )    &
-         modelName = IO_StringValue(line,chunkPos,6)
-    enddo
-#else
-    call IO_open_inputFile(FILEUNIT,modelName)
-    rewind(FILEUNIT)
-    do
-      read (FILEUNIT,'(a1024)',END=200) line
-      chunkPos = IO_stringPos(line)
-      if (IO_lc(IO_stringValue(line,chunkPos,1))=='*heading') then
-        read (FILEUNIT,'(a1024)',END=200) line
-        chunkPos = IO_stringPos(line)
-        modelName = IO_StringValue(line,chunkPos,1)
       endif
     enddo
+100 close(FILEUNIT)
+  end block
 #endif
-  200 close(FILEUNIT)
-  endif
-
-  if (iand(debug_level(debug_FEsolving),debug_levelBasic) /= 0) then
-    write(6,'(a21,l1)') ' restart writing:    ', restartWrite
-    write(6,'(a21,l1)') ' restart reading:    ', restartRead
-    if (restartRead) write(6,'(a,/)') ' restart Job:        '//trim(modelName)
-  endif
 
 end subroutine FE_init
 #endif
 
+
 end module FEsolving

src/IO.f90

@@ -37,7 +37,6 @@ module IO
 #if defined(Marc4DAMASK) || defined(Abaqus)
   public :: &
     IO_open_inputFile, &
-    IO_open_logFile, &
     IO_countContinuousIntValues, &
     IO_continuousIntValues, &
 #if defined(Abaqus)
@@ -207,10 +206,9 @@ end function IO_open_binary
 !--------------------------------------------------------------------------------------------------
 !> @brief opens FEM input file for reading located in current working directory to given unit
 !--------------------------------------------------------------------------------------------------
-subroutine IO_open_inputFile(fileUnit,modelName)
+subroutine IO_open_inputFile(fileUnit)
 
   integer,          intent(in) :: fileUnit                                                          !< file unit
-  character(len=*), intent(in) :: modelName                                                         !< model name, in case of restart not solver job name
  
   integer                  :: myStat
   character(len=1024)      :: path
@@ -218,16 +216,16 @@ subroutine IO_open_inputFile(fileUnit,modelName)
   integer                  :: fileType
 
   fileType = 1                                                                                      ! assume .pes
-  path = trim(modelName)//inputFileExtension(fileType)                                              ! attempt .pes, if it exists: it should be used
+  path = trim(getSolverJobName())//inputFileExtension(fileType)                                     ! attempt .pes, if it exists: it should be used
   open(fileUnit+1,status='old',iostat=myStat,file=path,action='read',position='rewind')
   if(myStat /= 0) then                                                                              ! if .pes does not work / exist; use conventional extension, i.e.".inp"
      fileType = 2
-     path = trim(modelName)//inputFileExtension(fileType)
+     path = trim(getSolverJobName())//inputFileExtension(fileType)
      open(fileUnit+1,status='old',iostat=myStat,file=path,action='read',position='rewind')
   endif
   if (myStat /= 0) call IO_error(100,el=myStat,ext_msg=path)
  
-  path = trim(modelName)//inputFileExtension(fileType)//'_assembly'
+  path = trim(getSolverJobName())//inputFileExtension(fileType)//'_assembly'
   open(fileUnit,iostat=myStat,file=path)
   if (myStat /= 0) call IO_error(100,el=myStat,ext_msg=path)
      if (.not.abaqus_assembleInputFile(fileUnit,fileUnit+1)) call IO_error(103)                     ! strip comments and concatenate any "include"s
@@ -258,10 +256,8 @@ subroutine IO_open_inputFile(fileUnit,modelName)
         fname = trim(line(9+scan(line(9:),'='):))
         inquire(file=fname, exist=fexist)
         if (.not.(fexist)) then
-          !$OMP CRITICAL (write2out)
           write(6,*)'ERROR: file does not exist error in abaqus_assembleInputFile'
           write(6,*)'filename: ', trim(fname)
-          !$OMP END CRITICAL (write2out)
           createSuccess = .false.
           return
         endif
@@ -285,30 +281,12 @@ subroutine IO_open_inputFile(fileUnit,modelName)
   
   end function abaqus_assembleInputFile
 #elif defined(Marc4DAMASK)
-  path = trim(modelName)//inputFileExtension
+  path = trim(getSolverJobName())//inputFileExtension
   open(fileUnit,status='old',iostat=myStat,file=path)
   if (myStat /= 0) call IO_error(100,el=myStat,ext_msg=path)
 #endif
 
 end subroutine IO_open_inputFile
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief opens existing FEM log file for reading to given unit. File is named after solver job
-!!        name and located in current working directory
-!--------------------------------------------------------------------------------------------------
-subroutine IO_open_logFile(fileUnit)
-
-  integer,      intent(in) :: fileUnit                                                              !< file unit
-
-  integer                  :: myStat
-  character(len=1024)      :: path
-
-  path = trim(getSolverJobName())//LogFileExtension
-  open(fileUnit,status='old',iostat=myStat,file=path,action='read',position='rewind')
-  if (myStat /= 0) call IO_error(100,el=myStat,ext_msg=path)
-
-end subroutine IO_open_logFile
 #endif
 
 
@@ -734,11 +712,6 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
     case (602)
       msg = 'invalid selection for debug'
 
-!-------------------------------------------------------------------------------------------------
-! DAMASK_marc errors
-    case (700)
-      msg = 'invalid materialpoint result requested'
-
 !-------------------------------------------------------------------------------------------------
 ! errors related to the grid solver
     case (809)

src/config.f90

@@ -85,6 +85,7 @@ subroutine config_init
       case (trim('crystallite'))
         call parse_materialConfig(config_name_crystallite,config_crystallite,line,fileContent(i+1:))
         if (verbose) write(6,'(a)') ' Crystallite    parsed'; flush(6)
+        deallocate(config_crystallite)
     
       case (trim('homogenization'))
         call parse_materialConfig(config_name_homogenization,config_homogenization,line,fileContent(i+1:))
@@ -102,8 +103,6 @@ subroutine config_init
     call IO_error(160,ext_msg='<homogenization>')
   if (.not. allocated(config_microstructure) .or. size(config_microstructure) < 1) &
     call IO_error(160,ext_msg='<microstructure>')
-  if (.not. allocated(config_crystallite)    .or. size(config_crystallite)    < 1) &
-    call IO_error(160,ext_msg='<crystallite>')
   if (.not. allocated(config_phase)          .or. size(config_phase)          < 1) &
     call IO_error(160,ext_msg='<phase>')
   if (.not. allocated(config_texture)        .or. size(config_texture)        < 1) &
@@ -295,9 +294,6 @@ subroutine config_deallocate(what)
     case('material.config/microstructure')
       deallocate(config_microstructure)
 
-    case('material.config/crystallite')
-      deallocate(config_crystallite)
-
     case('material.config/homogenization')
       deallocate(config_homogenization)
 

src/constitutive.f90

@@ -13,7 +13,6 @@ module constitutive
   use results
   use HDF5_utilities
   use lattice
-  use mesh
   use discretization
   use plastic_none
   use plastic_isotropic
@@ -37,7 +36,6 @@ module constitutive
   private
   
   integer, public, protected :: &
-    constitutive_plasticity_maxSizePostResults, &
     constitutive_plasticity_maxSizeDotState, &
     constitutive_source_maxSizePostResults, &
     constitutive_source_maxSizeDotState
@@ -73,8 +71,7 @@ subroutine constitutive_init
   integer, dimension(:,:), pointer :: thisSize
   character(len=64), dimension(:,:), pointer :: thisOutput
   character(len=32) :: outputName                                                                   !< name of output, intermediate fix until HDF5 output is ready
-  logical :: knownPlasticity, knownSource, nonlocalConstitutionPresent
+  logical :: knownSource
-  nonlocalConstitutionPresent = .false.
 
 !--------------------------------------------------------------------------------------------------
 ! initialized plasticity
@@ -112,64 +109,11 @@ subroutine constitutive_init
     call IO_write_jobFile(FILEUNIT,'outputConstitutive')
     PhaseLoop: do ph = 1,material_Nphase
       activePhase: if (any(material_phaseAt == ph)) then
-        ins = phase_plasticityInstance(ph)
-        knownPlasticity = .true.                                                                    ! assume valid
-        plasticityType: select case(phase_plasticity(ph))
-          case (PLASTICITY_NONE_ID) plasticityType
-            outputName = PLASTICITY_NONE_label
-            thisOutput => null()
-            thisSize   => null()
-          case (PLASTICITY_ISOTROPIC_ID) plasticityType
-            outputName = PLASTICITY_ISOTROPIC_label
-            thisOutput => plastic_isotropic_output
-            thisSize   => plastic_isotropic_sizePostResult
-          case (PLASTICITY_PHENOPOWERLAW_ID) plasticityType
-            outputName = PLASTICITY_PHENOPOWERLAW_label
-            thisOutput => plastic_phenopowerlaw_output
-            thisSize   => plastic_phenopowerlaw_sizePostResult
-          case (PLASTICITY_KINEHARDENING_ID) plasticityType
-            outputName = PLASTICITY_KINEHARDENING_label
-            thisOutput => plastic_kinehardening_output
-            thisSize   => plastic_kinehardening_sizePostResult  
-          case (PLASTICITY_DISLOTWIN_ID) plasticityType
-            outputName = PLASTICITY_DISLOTWIN_label
-            thisOutput => plastic_dislotwin_output
-            thisSize   => plastic_dislotwin_sizePostResult
-          case (PLASTICITY_DISLOUCLA_ID) plasticityType
-            outputName = PLASTICITY_DISLOUCLA_label
-            thisOutput => plastic_disloucla_output
-            thisSize   => plastic_disloucla_sizePostResult
-          case (PLASTICITY_NONLOCAL_ID) plasticityType
-            outputName = PLASTICITY_NONLOCAL_label
-            thisOutput => plastic_nonlocal_output
-            thisSize   => plastic_nonlocal_sizePostResult
-          case default plasticityType
-            knownPlasticity = .false.
-        end select plasticityType
         write(FILEUNIT,'(/,a,/)') '['//trim(config_name_phase(ph))//']'
-        if (knownPlasticity) then
-          write(FILEUNIT,'(a)') '(plasticity)'//char(9)//trim(outputName)
-          if (phase_plasticity(ph) /= PLASTICITY_NONE_ID) then
-            OutputPlasticityLoop: do o = 1,size(thisOutput(:,ins))
-              if(len_trim(thisOutput(o,ins)) > 0) &
-                write(FILEUNIT,'(a,i4)') trim(thisOutput(o,ins))//char(9),thisSize(o,ins)
-            enddo OutputPlasticityLoop
-          endif
-        endif
         
         SourceLoop: do s = 1, phase_Nsources(ph)
           knownSource = .true.                                                                      ! assume valid
           sourceType: select case (phase_source(s,ph))
-            case (SOURCE_thermal_dissipation_ID) sourceType
-              ins = source_thermal_dissipation_instance(ph)
-              outputName = SOURCE_thermal_dissipation_label
-              thisOutput => source_thermal_dissipation_output
-              thisSize   => source_thermal_dissipation_sizePostResult
-            case (SOURCE_thermal_externalheat_ID) sourceType
-              ins = source_thermal_externalheat_instance(ph)
-              outputName = SOURCE_thermal_externalheat_label
-              thisOutput => source_thermal_externalheat_output
-              thisSize   => source_thermal_externalheat_sizePostResult
             case (SOURCE_damage_isoBrittle_ID) sourceType
               ins = source_damage_isoBrittle_instance(ph)
               outputName = SOURCE_damage_isoBrittle_label
@@ -207,7 +151,6 @@ subroutine constitutive_init
   endif mainProcess
  
   constitutive_plasticity_maxSizeDotState = 0
-  constitutive_plasticity_maxSizePostResults = 0
   constitutive_source_maxSizeDotState = 0
   constitutive_source_maxSizePostResults = 0
  
@@ -224,8 +167,6 @@ subroutine constitutive_init
 ! determine max size of state and output
     constitutive_plasticity_maxSizeDotState    = max(constitutive_plasticity_maxSizeDotState,    &
                                                      plasticState(ph)%sizeDotState)
-    constitutive_plasticity_maxSizePostResults = max(constitutive_plasticity_maxSizePostResults, &
-                                                     plasticState(ph)%sizePostResults)
     constitutive_source_maxSizeDotState        = max(constitutive_source_maxSizeDotState, &
                                                      maxval(sourceState(ph)%p(:)%sizeDotState))
     constitutive_source_maxSizePostResults     = max(constitutive_source_maxSizePostResults, &
@@ -707,61 +648,21 @@ function constitutive_postResults(S, Fi, ipc, ip, el)
     ipc, &                                                                                          !< component-ID of integration point
     ip, &                                                                                           !< integration point
     el                                                                                              !< element
-  real(pReal), dimension(plasticState(material_phaseAt(ipc,el))%sizePostResults + &
+  real(pReal), dimension(sum(sourceState(material_phaseAt(ipc,el))%p(:)%sizePostResults)) :: &
-                         sum(sourceState(material_phaseAt(ipc,el))%p(:)%sizePostResults)) :: &
     constitutive_postResults
   real(pReal),  intent(in), dimension(3,3) :: &
     Fi                                                                                              !< intermediate deformation gradient
   real(pReal),  intent(in), dimension(3,3) :: &
     S                                                                                               !< 2nd Piola Kirchhoff stress
-  real(pReal), dimension(3,3) :: &
-    Mp                                                                                              !< Mandel stress
   integer :: &
     startPos, endPos
   integer :: &
-    ho, &                                                                                           !< homogenization
-    tme, &                                                                                          !< thermal member position
     i, of, instance                                                                                 !< counter in source loop
 
   constitutive_postResults = 0.0_pReal
 
-  Mp  = matmul(matmul(transpose(Fi),Fi),S)
 
-  ho = material_homogenizationAt(el)
+  endPos   = 0
-  tme = thermalMapping(ho)%p(ip,el)
-
-  startPos = 1
-  endPos = plasticState(material_phaseAt(ipc,el))%sizePostResults
-
-  of = material_phasememberAt(ipc,ip,el)
-  instance = phase_plasticityInstance(material_phaseAt(ipc,el))
-
-  plasticityType: select case (phase_plasticity(material_phaseAt(ipc,el)))
-    case (PLASTICITY_ISOTROPIC_ID) plasticityType
-      constitutive_postResults(startPos:endPos) = &
-        plastic_isotropic_postResults(Mp,instance,of)
-
-    case (PLASTICITY_PHENOPOWERLAW_ID) plasticityType
-      constitutive_postResults(startPos:endPos) = &
-        plastic_phenopowerlaw_postResults(Mp,instance,of)
-
-    case (PLASTICITY_KINEHARDENING_ID) plasticityType
-      constitutive_postResults(startPos:endPos) = &
-        plastic_kinehardening_postResults(Mp,instance,of)
-
-    case (PLASTICITY_DISLOTWIN_ID) plasticityType
-      constitutive_postResults(startPos:endPos) = &
-        plastic_dislotwin_postResults(Mp,temperature(ho)%p(tme),instance,of)
-
-    case (PLASTICITY_DISLOUCLA_ID) plasticityType
-      constitutive_postResults(startPos:endPos) = &
-        plastic_disloucla_postResults(Mp,temperature(ho)%p(tme),instance,of)
-
-    case (PLASTICITY_NONLOCAL_ID) plasticityType
-      constitutive_postResults(startPos:endPos) = &
-        plastic_nonlocal_postResults (material_phaseAt(ipc,el),instance,of)
-
-  end select plasticityType
 
   SourceLoop: do i = 1, phase_Nsources(material_phaseAt(ipc,el))
     startPos = endPos + 1

src/crystallite.f90

@@ -16,29 +16,16 @@ module crystallite
   use numerics
   use rotations
   use math
-  use mesh
   use FEsolving
   use material
   use constitutive
   use discretization
   use lattice
   use plastic_nonlocal
-  use geometry_plastic_nonlocal, only: &
-    nIPneighbors    => geometry_plastic_nonlocal_nIPneighbors, &
-    IPneighborhood  => geometry_plastic_nonlocal_IPneighborhood
-  use HDF5_utilities
   use results
  
   implicit none 
   private
-  character(len=64),         dimension(:,:),          allocatable :: &
-    crystallite_output                                                                              !< name of each post result output
-  integer,                                                         public, protected :: &
-    crystallite_maxSizePostResults                                                                  !< description not available
-  integer,                   dimension(:),            allocatable, public, protected :: &
-    crystallite_sizePostResults                                                                     !< description not available
-  integer,                   dimension(:,:),          allocatable :: &
-    crystallite_sizePostResult                                                                      !< description not available
  
   real(pReal),               dimension(:,:,:),        allocatable, public :: &
     crystallite_dt                                                                                  !< requested time increment of each grain
@@ -89,27 +76,6 @@ module crystallite
     crystallite_todo, &                                                                             !< flag to indicate need for further computation
     crystallite_localPlasticity                                                                     !< indicates this grain to have purely local constitutive law
  
-  enum, bind(c)
-    enumerator :: undefined_ID, &
-                  phase_ID, &
-                  texture_ID, &
-                  orientation_ID, &
-                  grainrotation_ID, &
-                  defgrad_ID, &
-                  fe_ID, &
-                  fp_ID, &
-                  fi_ID, &
-                  lp_ID, &
-                  li_ID, &
-                  p_ID, &
-                  s_ID, &
-                  elasmatrix_ID, &
-                  neighboringip_ID, &
-                  neighboringelement_ID
-  end enum
-  integer(kind(undefined_ID)),dimension(:,:),   allocatable :: &
-    crystallite_outputID                                                                            !< ID of each post result output
-    
   type :: tOutput                                                                                   !< new requested output (per phase)
     character(len=65536), allocatable, dimension(:) :: &
       label
@@ -159,15 +125,10 @@ subroutine crystallite_init
     c, &                                                                                            !< counter in integration point component loop
     i, &                                                                                            !< counter in integration point loop
     e, &                                                                                            !< counter in element loop
-    o = 0, &                                                                                        !< counter in output loop
-    r, &  
     cMax, &                                                                                         !< maximum number of  integration point components
     iMax, &                                                                                         !< maximum number of integration points
     eMax, &                                                                                         !< maximum number of elements
-    myNcomponents, &                                                                                !< number of components at current IP
+    myNcomponents                                                                                   !< number of components at current IP
-    mySize
- 
-  character(len=65536), dimension(:), allocatable :: str
  
   write(6,'(/,a)')   ' <<<+-  crystallite init  -+>>>'
  
@@ -214,13 +175,6 @@ subroutine crystallite_init
   allocate(crystallite_requested(cMax,iMax,eMax),             source=.false.)
   allocate(crystallite_todo(cMax,iMax,eMax),                  source=.false.)
   allocate(crystallite_converged(cMax,iMax,eMax),             source=.true.)
-  allocate(crystallite_output(maxval(crystallite_Noutput), &
-                              size(config_crystallite))) ;       crystallite_output = ''
-  allocate(crystallite_outputID(maxval(crystallite_Noutput), &
-                              size(config_crystallite)),         source=undefined_ID)
-  allocate(crystallite_sizePostResults(size(config_crystallite)),source=0)
-  allocate(crystallite_sizePostResult(maxval(crystallite_Noutput), &
-                                      size(config_crystallite)), source=0)
                                       
   num%subStepMinCryst        = config_numerics%getFloat('substepmincryst',       defaultVal=1.0e-3_pReal)
   num%subStepSizeCryst       = config_numerics%getFloat('substepsizecryst',      defaultVal=0.25_pReal)
@@ -267,55 +221,6 @@ subroutine crystallite_init
       integrateState => integrateStateRKCK45
   end select
  
- 
- 
-  do c = 1, size(config_crystallite)
-#if defined(__GFORTRAN__)
-    str = ['GfortranBug86277']
-    str = config_crystallite(c)%getStrings('(output)',defaultVal=str)
-    if (str(1) == 'GfortranBug86277') str = [character(len=65536)::]
-#else
-    str = config_crystallite(c)%getStrings('(output)',defaultVal=[character(len=65536)::])
-#endif
-    do o = 1, size(str)
-      crystallite_output(o,c) = str(o)
-      outputName: select case(str(o))
-       case ('phase') outputName
-         crystallite_outputID(o,c) = phase_ID
-       case ('texture') outputName
-         crystallite_outputID(o,c) = texture_ID
-       case ('orientation') outputName
-         crystallite_outputID(o,c) = orientation_ID
-       case ('grainrotation') outputName
-         crystallite_outputID(o,c) = grainrotation_ID
-       case ('defgrad','f') outputName                                                              ! ToDo: no alias (f only)
-         crystallite_outputID(o,c) = defgrad_ID
-       case ('fe') outputName
-         crystallite_outputID(o,c) = fe_ID
-       case ('fp') outputName
-         crystallite_outputID(o,c) = fp_ID
-       case ('fi') outputName
-         crystallite_outputID(o,c) = fi_ID
-       case ('lp') outputName
-         crystallite_outputID(o,c) = lp_ID
-       case ('li') outputName
-         crystallite_outputID(o,c) = li_ID
-       case ('p','firstpiola','1stpiola') outputName                                                ! ToDo: no alias (p only)
-         crystallite_outputID(o,c) = p_ID
-       case ('s','tstar','secondpiola','2ndpiola') outputName                                       ! ToDo: no alias (s only)
-         crystallite_outputID(o,c) = s_ID
-       case ('elasmatrix') outputName
-         crystallite_outputID(o,c) = elasmatrix_ID
-       case ('neighboringip') outputName                                                            ! ToDo: this is not a result, it is static. Should be written out by mesh
-         crystallite_outputID(o,c) = neighboringip_ID
-       case ('neighboringelement') outputName                                                       ! ToDo: this is not a result, it is static. Should be written out by mesh
-         crystallite_outputID(o,c) = neighboringelement_ID
-       case default outputName
-         call IO_error(105,ext_msg=trim(str(o))//' (Crystallite)')
-      end select outputName
-    enddo
-  enddo
-  
   allocate(output_constituent(size(config_phase)))
   do c = 1, size(config_phase)
 #if defined(__GFORTRAN__)
@@ -328,51 +233,14 @@ subroutine crystallite_init
 #endif
   enddo
 
-
-  do r = 1,size(config_crystallite)
-    do o = 1,crystallite_Noutput(r)
-      select case(crystallite_outputID(o,r))
-        case(phase_ID,texture_ID)
-          mySize = 1
-        case(orientation_ID,grainrotation_ID)
-          mySize = 4
-        case(defgrad_ID,fe_ID,fp_ID,fi_ID,lp_ID,li_ID,p_ID,s_ID)
-          mySize = 9
-        case(elasmatrix_ID)
-          mySize = 36
-        case(neighboringip_ID,neighboringelement_ID)
-          mySize = nIPneighbors
-        case default
-          mySize = 0
-      end select
-      crystallite_sizePostResult(o,r) = mySize
-      crystallite_sizePostResults(r) = crystallite_sizePostResults(r) + mySize
-    enddo
-  enddo
- 
-  crystallite_maxSizePostResults = &
-    maxval(crystallite_sizePostResults(microstructure_crystallite),microstructure_active)
- 
-
 !--------------------------------------------------------------------------------------------------
 ! write description file for crystallite output
   if (worldrank == 0) then
     call IO_write_jobFile(FILEUNIT,'outputCrystallite')
- 
+    write(FILEUNIT,'(/,a,/)') '[not supported anymore]'
-    do r = 1,size(config_crystallite)
-      if (any(microstructure_crystallite(discretization_microstructureAt) == r)) then
-        write(FILEUNIT,'(/,a,/)') '['//trim(config_name_crystallite(r))//']'
-        do o = 1,crystallite_Noutput(r)
-          write(FILEUNIT,'(a,i4)') trim(crystallite_output(o,r))//char(9),crystallite_sizePostResult(o,r)
-        enddo
-      endif
-    enddo
- 
     close(FILEUNIT)
   endif
- 
   call config_deallocate('material.config/phase')
-  call config_deallocate('material.config/crystallite')
 
 !--------------------------------------------------------------------------------------------------
 ! initialize
@@ -874,96 +742,18 @@ function crystallite_postResults(ipc, ip, el)
     ip, &                         !< integration point index
     ipc                           !< grain index
 
-  real(pReal), dimension(1+crystallite_sizePostResults(microstructure_crystallite(discretization_microstructureAt(el))) + &
+  real(pReal), dimension(1+ &
-                         1+plasticState(material_phaseAt(ipc,el))%sizePostResults + &
+                         1+sum(sourceState(material_phaseAt(ipc,el))%p(:)%sizePostResults)) :: &
-                           sum(sourceState(material_phaseAt(ipc,el))%p(:)%sizePostResults)) :: &
     crystallite_postResults
   integer :: &
-    o, &
+    c
-    c, &
-    crystID, &
-    mySize, &
-    n
-  type(rotation) :: rot
 
-  crystID = microstructure_crystallite(discretization_microstructureAt(el))
 
   crystallite_postResults = 0.0_pReal
-  crystallite_postResults(1) = real(crystallite_sizePostResults(crystID),pReal)                      ! header-like information (length)
+  crystallite_postResults(1) = 0.0_pReal                      ! header-like information (length)
   c = 1
 
-  do o = 1,crystallite_Noutput(crystID)
+  crystallite_postResults(c+1) = real(sum(sourceState(material_phaseAt(ipc,el))%p(:)%sizePostResults),pReal)  ! size of constitutive results
-    mySize = 0
-    select case(crystallite_outputID(o,crystID))
-      case (phase_ID)
-        mySize = 1
-        crystallite_postResults(c+1) = real(material_phaseAt(ipc,el),pReal)                          ! phaseID of grain
-      case (texture_ID)
-        mySize = 1
-        crystallite_postResults(c+1) = real(material_texture(ipc,ip,el),pReal)                       ! textureID of grain
-      case (orientation_ID)
-        mySize = 4
-        crystallite_postResults(c+1:c+mySize) = crystallite_orientation(ipc,ip,el)%asQuaternion()
-
-      case (grainrotation_ID)
-        rot = material_orientation0(ipc,ip,el)%misorientation(crystallite_orientation(ipc,ip,el))
-        mySize = 4
-        crystallite_postResults(c+1:c+mySize) = rot%asAxisAngle()
-        crystallite_postResults(c+4) = inDeg * crystallite_postResults(c+4)                          ! angle in degree
-
-! remark: tensor output is of the form 11,12,13, 21,22,23, 31,32,33
-! thus row index i is slow, while column index j is fast. reminder: "row is slow"
-
-      case (defgrad_ID)
-        mySize = 9
-        crystallite_postResults(c+1:c+mySize) = &
-          reshape(transpose(crystallite_partionedF(1:3,1:3,ipc,ip,el)),[mySize])
-      case (fe_ID)
-        mySize = 9
-        crystallite_postResults(c+1:c+mySize) = &
-          reshape(transpose(crystallite_Fe(1:3,1:3,ipc,ip,el)),[mySize])
-      case (fp_ID)
-        mySize = 9
-        crystallite_postResults(c+1:c+mySize) = &
-          reshape(transpose(crystallite_Fp(1:3,1:3,ipc,ip,el)),[mySize])
-      case (fi_ID)
-        mySize = 9
-        crystallite_postResults(c+1:c+mySize) = &
-          reshape(transpose(crystallite_Fi(1:3,1:3,ipc,ip,el)),[mySize])
-      case (lp_ID)
-        mySize = 9
-        crystallite_postResults(c+1:c+mySize) = &
-          reshape(transpose(crystallite_Lp(1:3,1:3,ipc,ip,el)),[mySize])
-      case (li_ID)
-        mySize = 9
-        crystallite_postResults(c+1:c+mySize) = &
-          reshape(transpose(crystallite_Li(1:3,1:3,ipc,ip,el)),[mySize])
-      case (p_ID)
-        mySize = 9
-        crystallite_postResults(c+1:c+mySize) = &
-          reshape(transpose(crystallite_P(1:3,1:3,ipc,ip,el)),[mySize])
-      case (s_ID)
-        mySize = 9
-        crystallite_postResults(c+1:c+mySize) = &
-          reshape(crystallite_S(1:3,1:3,ipc,ip,el),[mySize])
-      case (elasmatrix_ID)
-        mySize = 36
-        crystallite_postResults(c+1:c+mySize) = reshape(constitutive_homogenizedC(ipc,ip,el),[mySize])
-      case(neighboringelement_ID)
-        mySize = nIPneighbors
-        crystallite_postResults(c+1:c+mySize) = 0.0_pReal
-        forall (n = 1:mySize) &
-          crystallite_postResults(c+n) = real(IPneighborhood(1,n,ip,el),pReal)
-      case(neighboringip_ID)
-        mySize = nIPneighbors
-        crystallite_postResults(c+1:c+mySize) = 0.0_pReal
-        forall (n = 1:mySize) &
-          crystallite_postResults(c+n) = real(IPneighborhood(2,n,ip,el),pReal)
-    end select
-    c = c + mySize
-  enddo
-
-  crystallite_postResults(c+1) = real(plasticState(material_phaseAt(ipc,el))%sizePostResults,pReal)  ! size of constitutive results
   c = c + 1
   if (size(crystallite_postResults)-c > 0) &
     crystallite_postResults(c+1:size(crystallite_postResults)) = &
@@ -986,7 +776,7 @@ subroutine crystallite_results
   do p=1,size(config_name_phase)
     group = trim('current/constituent')//'/'//trim(config_name_phase(p))//'/generic'
     
-    call HDF5_closeGroup(results_addGroup(group))  
+    call results_closeGroup(results_addGroup(group))  
 
     do o = 1, size(output_constituent(p)%label)
       select case (output_constituent(p)%label(o))
@@ -1056,12 +846,12 @@ subroutine crystallite_results
     real(pReal), allocatable, dimension(:,:,:) :: select_tensors
     integer :: e,i,c,j
      
-    allocate(select_tensors(3,3,count(material_phaseAt==instance)*homogenization_maxNgrains))
+    allocate(select_tensors(3,3,count(material_phaseAt==instance)*homogenization_maxNgrains*discretization_nIP))
 
     j=0
     do e = 1, size(material_phaseAt,2)
-      do i = 1, homogenization_maxNgrains                                                           !ToDo: this needs to be changed for varying Ngrains
+      do i = 1, discretization_nIP
-        do c = 1, size(material_phaseAt,1)
+        do c = 1, size(material_phaseAt,1)                                                          !ToDo: this needs to be changed for varying Ngrains
           if (material_phaseAt(c,e) == instance) then
             j = j + 1
             select_tensors(1:3,1:3,j) = dataset(1:3,1:3,c,i,e)
@@ -1083,12 +873,12 @@ subroutine crystallite_results
     type(rotation), allocatable, dimension(:) :: select_rotations
     integer :: e,i,c,j
      
-    allocate(select_rotations(count(material_phaseAt==instance)*homogenization_maxNgrains))
+    allocate(select_rotations(count(material_phaseAt==instance)*homogenization_maxNgrains*discretization_nIP))
 
     j=0
     do e = 1, size(material_phaseAt,2)
-      do i = 1, homogenization_maxNgrains                                                           !ToDo: this needs to be changed for varying Ngrains
+      do i = 1, discretization_nIP
-        do c = 1, size(material_phaseAt,1)
+        do c = 1, size(material_phaseAt,1)                                                          !ToDo: this needs to be changed for varying Ngrains
            if (material_phaseAt(c,e) == instance) then
              j = j + 1
              select_rotations(j) = dataset(c,i,e)

src/damage_none.f90

@@ -30,7 +30,6 @@ subroutine damage_none_init
     myhomog: if (damage_type(homog) == DAMAGE_NONE_ID) then
       NofMyHomog = count(material_homogenizationAt == homog)
       damageState(homog)%sizeState = 0
-      damageState(homog)%sizePostResults = 0
       allocate(damageState(homog)%state0   (0,NofMyHomog))
       allocate(damageState(homog)%subState0(0,NofMyHomog))
       allocate(damageState(homog)%state    (0,NofMyHomog))

src/damage_nonlocal.f90

@@ -10,7 +10,6 @@ module damage_nonlocal
   use config
   use crystallite
   use lattice
-  use mesh
   use source_damage_isoBrittle
   use source_damage_isoDuctile
   use source_damage_anisoBrittle

src/discretization.f90

@@ -6,9 +6,6 @@ module discretization
 
   use prec
   use results
-#if defined(PETSc) || defined(DAMASK_HDF5)
-  use HDF5_utilities
-#endif
 
   implicit none
   private
@@ -27,17 +24,23 @@ module discretization
     discretization_IPcoords, &
     discretization_NodeCoords
     
+  integer :: &
+    discretization_sharedNodesBeginn
+
   public :: &
     discretization_init, &
     discretization_results, &
-    discretization_setIPcoords
+    discretization_setIPcoords, &
+    discretization_setNodeCoords
 
 contains
   
 !--------------------------------------------------------------------------------------------------
 !> @brief stores the relevant information in globally accesible variables
 !--------------------------------------------------------------------------------------------------
-subroutine discretization_init(homogenizationAt,microstructureAt,IPcoords0,NodeCoords0)
+subroutine discretization_init(homogenizationAt,microstructureAt,&
+                               IPcoords0,NodeCoords0,&
+                               sharedNodesBeginn)
 
   integer,     dimension(:),   intent(in) :: &
     homogenizationAt, &
@@ -45,6 +48,8 @@ subroutine discretization_init(homogenizationAt,microstructureAt,IPcoords0,NodeC
   real(pReal), dimension(:,:), intent(in) :: &
     IPcoords0, &
     NodeCoords0
+  integer, optional, intent(in) :: &
+    sharedNodesBeginn
 
   write(6,'(/,a)')   ' <<<+-  discretization init  -+>>>'
 
@@ -60,6 +65,12 @@ subroutine discretization_init(homogenizationAt,microstructureAt,IPcoords0,NodeC
   discretization_NodeCoords0 = NodeCoords0
   discretization_NodeCoords  = NodeCoords0
   
+  if(present(sharedNodesBeginn)) then
+    discretization_sharedNodesBeginn = sharedNodesBeginn
+  else
+    discretization_sharedNodesBeginn = size(discretization_NodeCoords0,2)
+  endif
+  
 end subroutine discretization_init
 
 
@@ -70,12 +81,14 @@ subroutine discretization_results
 #if defined(PETSc) || defined(DAMASK_HDF5)
   real(pReal), dimension(:,:), allocatable :: u
   
-  call HDF5_closeGroup(results_addGroup(trim('current/geometry')))
+  call results_closeGroup(results_addGroup(trim('current/geometry')))
   
-  u =  discretization_NodeCoords - discretization_NodeCoords0
+  u = discretization_NodeCoords (1:3,:discretization_sharedNodesBeginn) &
+    - discretization_NodeCoords0(1:3,:discretization_sharedNodesBeginn)
   call results_writeDataset('current/geometry',u,'u_n','nodal displacements','m')
   
-  u = discretization_IPcoords - discretization_IPcoords0
+  u = discretization_IPcoords &
+    - discretization_IPcoords0
   call results_writeDataset('current/geometry',u,'u_c','cell center displacements','m')
 #endif
 end subroutine discretization_results
@@ -92,4 +105,17 @@ subroutine discretization_setIPcoords(IPcoords)
 
 end subroutine discretization_setIPcoords
 
+
+!--------------------------------------------------------------------------------------------------
+!> @brief stores current IP coordinates
+!--------------------------------------------------------------------------------------------------
+subroutine discretization_setNodeCoords(NodeCoords)
+
+  real(pReal), dimension(:,:), intent(in) :: NodeCoords
+  
+  discretization_NodeCoords = NodeCoords
+
+end subroutine discretization_setNodeCoords
+
+
 end module discretization

src/geometry_plastic_nonlocal.f90

@@ -122,7 +122,7 @@ subroutine geometry_plastic_nonlocal_results
   
   integer,     dimension(:),   allocatable :: shp
 
-#if defined(DAMASK_HDF5)
+#if defined(PETSc) || defined(DAMASK_HDF5)
   call results_openJobFile
 
   writeVolume: block

src/grid/DAMASK_grid.f90

@@ -15,7 +15,7 @@ program DAMASK_spectral
  use config
  use debug
  use math
- use mesh
+ use mesh_grid
  use CPFEM2
  use FEsolving
  use numerics
@@ -27,9 +27,7 @@ program DAMASK_spectral
  use grid_mech_FEM
  use grid_damage_spectral
  use grid_thermal_spectral
- use HDF5_utilities
  use results
- use rotations
 
  implicit none
 
@@ -60,7 +58,8 @@ program DAMASK_spectral
    remainingLoadCaseTime = 0.0_pReal                                                                !< remaining time of current load case
  logical :: &
    guess, &                                                                                         !< guess along former trajectory
-   stagIterate
+   stagIterate, &
+   cutBack = .false.
  integer :: &
    i, j, k, l, field, &
    errorID = 0, &
@@ -70,17 +69,14 @@ program DAMASK_spectral
    currentLoadcase = 0, &                                                                           !< current load case
    inc, &                                                                                           !< current increment in current load case
    totalIncsCounter = 0, &                                                                          !< total # of increments
-   convergedCounter = 0, &                                                                          !< # of converged increments
-   notConvergedCounter = 0, &                                                                       !< # of non-converged increments
    fileUnit = 0, &                                                                                  !< file unit for reading load case and writing results
    myStat, &
    statUnit = 0, &                                                                                  !< file unit for statistics output
-   lastRestartWritten = 0, &                                                                        !< total increment # at which last restart information was written
+   stagIter, &
-   stagIter
+   nActiveFields = 0
  character(len=6)  :: loadcase_string
  character(len=1024) :: &
    incInfo
- type(rotation) :: R
  type(tLoadCase), allocatable, dimension(:) :: loadCases                                            !< array of all load cases
  type(tLoadCase) :: newLoadCase
  type(tSolutionState), allocatable, dimension(:) :: solres
@@ -96,6 +92,10 @@ program DAMASK_spectral
    mech_forward
  procedure(grid_mech_spectral_basic_solution), pointer :: &
    mech_solution
+ procedure(grid_mech_spectral_basic_updateCoords), pointer :: &
+   mech_updateCoords
+ procedure(grid_mech_spectral_basic_restartWrite), pointer :: &
+   mech_restartWrite
 
  external :: &
    quit
@@ -123,6 +123,8 @@ program DAMASK_spectral
      mech_init         => grid_mech_spectral_basic_init
      mech_forward      => grid_mech_spectral_basic_forward
      mech_solution     => grid_mech_spectral_basic_solution
+     mech_updateCoords => grid_mech_spectral_basic_updateCoords
+     mech_restartWrite => grid_mech_spectral_basic_restartWrite
 
    case ('polarisation')
      if(iand(debug_level(debug_spectral),debug_levelBasic)/= 0) &
@@ -130,6 +132,8 @@ program DAMASK_spectral
      mech_init         => grid_mech_spectral_polarisation_init
      mech_forward      => grid_mech_spectral_polarisation_forward
      mech_solution     => grid_mech_spectral_polarisation_solution
+     mech_updateCoords => grid_mech_spectral_polarisation_updateCoords
+     mech_restartWrite => grid_mech_spectral_polarisation_restartWrite
 
    case ('fem')
      if(iand(debug_level(debug_spectral),debug_levelBasic)/= 0) &
@@ -137,6 +141,8 @@ program DAMASK_spectral
      mech_init         => grid_mech_FEM_init
      mech_forward      => grid_mech_FEM_forward
      mech_solution     => grid_mech_FEM_solution
+     mech_updateCoords => grid_mech_FEM_updateCoords
+     mech_restartWrite => grid_mech_FEM_restartWrite
 
    case default
      call IO_error(error_ID = 891, ext_msg = config_numerics%getString('spectral_solver'))
@@ -158,11 +164,11 @@ program DAMASK_spectral
    chunkPos = IO_stringPos(line)
    do i = 1, chunkPos(1)                                                                            ! reading compulsory parameters for loadcase
      select case (IO_lc(IO_stringValue(line,chunkPos,i)))
-       case('l','velocitygrad','velgrad','velocitygradient','fdot','dotf','f')
+       case('l','fdot','dotf','f')
          N_def = N_def + 1
        case('t','time','delta')
          N_t = N_t + 1
-       case('n','incs','increments','steps','logincs','logincrements','logsteps')
+       case('n','incs','increments','logincs','logincrements')
          N_n = N_n + 1
      end select
    enddo
@@ -181,9 +187,10 @@ program DAMASK_spectral
      newLoadCase%ID(field) = FIELD_DAMAGE_ID
    endif damageActive
 
+   call newLoadCase%rot%fromEulers(real([0.0,0.0,0.0],pReal))
    readIn: do i = 1, chunkPos(1)
      select case (IO_lc(IO_stringValue(line,chunkPos,i)))
-       case('fdot','dotf','l','velocitygrad','velgrad','velocitygradient','f')                      ! assign values for the deformation BC matrix
+       case('fdot','dotf','l','f')                                                                  ! assign values for the deformation BC matrix
          temp_valueVector = 0.0_pReal
          if (IO_lc(IO_stringValue(line,chunkPos,i)) == 'fdot'.or. &                                 ! in case of Fdot, set type to fdot
              IO_lc(IO_stringValue(line,chunkPos,i)) == 'dotf') then
@@ -200,7 +207,7 @@ program DAMASK_spectral
          newLoadCase%deformation%maskLogical = transpose(reshape(temp_maskVector,[ 3,3]))           ! logical mask in 3x3 notation
          newLoadCase%deformation%maskFloat   = merge(ones,zeros,newLoadCase%deformation%maskLogical)! float (1.0/0.0) mask in 3x3 notation
          newLoadCase%deformation%values      = math_9to33(temp_valueVector)                         ! values in 3x3 notation
-       case('p','pk1','piolakirchhoff','stress', 's')
+       case('p','stress', 's')
          temp_valueVector = 0.0_pReal
          do j = 1, 9
            temp_maskVector(j) = IO_stringValue(line,chunkPos,i+j) /= '*'                            ! true if not an asterisk
@@ -211,9 +218,9 @@ program DAMASK_spectral
          newLoadCase%stress%values      = math_9to33(temp_valueVector)
        case('t','time','delta')                                                                     ! increment time
          newLoadCase%time = IO_floatValue(line,chunkPos,i+1)
-       case('n','incs','increments','steps')                                                        ! number of increments
+       case('n','incs','increments')                                                                ! number of increments
          newLoadCase%incs = IO_intValue(line,chunkPos,i+1)
-       case('logincs','logincrements','logsteps')                                                   ! number of increments (switch to log time scaling)
+       case('logincs','logincrements')                                                              ! number of increments (switch to log time scaling)
          newLoadCase%incs = IO_intValue(line,chunkPos,i+1)
          newLoadCase%logscale = 1
        case('freq','frequency','outputfreq')                                                        ! frequency of result writings
@@ -236,14 +243,13 @@ program DAMASK_spectral
          do j = 1, 3
            temp_valueVector(j) = IO_floatValue(line,chunkPos,i+k+j)
          enddo
-         call R%fromEulers(temp_valueVector(1:3),degrees=(l==1))
+         call newLoadCase%rot%fromEulers(temp_valueVector(1:3),degrees=(l==1))
-         newLoadCase%rotation = R%asMatrix()
        case('rotation','rot')                                                                       ! assign values for the rotation  matrix
          temp_valueVector = 0.0_pReal
          do j = 1, 9
            temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j)
          enddo
-         newLoadCase%rotation = math_9to33(temp_valueVector)
+         call newLoadCase%rot%fromMatrix(math_9to33(temp_valueVector))
      end select
    enddo readIn
 
@@ -287,14 +293,12 @@ program DAMASK_spectral
        endif
        enddo; write(6,'(/)',advance='no')
      enddo
-    if (any(abs(matmul(newLoadCase%rotation, &
+     if (any(abs(matmul(newLoadCase%rot%asMatrix(), &
-                transpose(newLoadCase%rotation))-math_I3) > &
+                        transpose(newLoadCase%rot%asMatrix()))-math_I3) > &
-                reshape(spread(tol_math_check,1,9),[ 3,3]))&
+                reshape(spread(tol_math_check,1,9),[ 3,3]))) errorID = 846                          ! given rotation matrix contains strain
-                .or. abs(math_det33(newLoadCase%rotation)) > &
+     if (any(dNeq(newLoadCase%rot%asMatrix(), math_I3))) &
-                1.0_pReal + tol_math_check) errorID = 846                                           ! given rotation matrix contains strain
-     if (any(dNeq(newLoadCase%rotation, math_I3))) &
        write(6,'(2x,a,/,3(3(3x,f12.7,1x)/))',advance='no') 'rotation of loadframe:',&
-                transpose(newLoadCase%rotation)
+                transpose(newLoadCase%rot%asMatrix())
      if (newLoadCase%time < 0.0_pReal) errorID = 834                                                ! negative time increment
      write(6,'(2x,a,f12.6)') 'time:       ', newLoadCase%time
      if (newLoadCase%incs < 1)    errorID = 835                                                     ! non-positive incs count
@@ -310,15 +314,9 @@ program DAMASK_spectral
  enddo
  close(fileUnit)
 
- call results_openJobFile
- call HDF5_closeGroup(results_addGroup('geometry'))
- call results_addAttribute('grid',grid,'geometry')
- call results_addAttribute('size',geomSize,'geometry')
- call results_closeJobFile
-
 !--------------------------------------------------------------------------------------------------
 ! doing initialization depending on active solvers
- call Utilities_init()
+ call Utilities_init
  do field = 1, nActiveFields
    select case (loadCases(1)%ID(field))
      case(FIELD_MECH_ID)
@@ -464,15 +462,16 @@ program DAMASK_spectral
            select case(loadCases(currentLoadCase)%ID(field))
              case(FIELD_MECH_ID)
                call mech_forward (&
-                       guess,timeinc,timeIncOld,remainingLoadCaseTime, &
+                       cutBack,guess,timeinc,timeIncOld,remainingLoadCaseTime, &
                        deformation_BC     = loadCases(currentLoadCase)%deformation, &
                        stress_BC          = loadCases(currentLoadCase)%stress, &
-                       rotation_BC        = loadCases(currentLoadCase)%rotation)
+                       rotation_BC        = loadCases(currentLoadCase)%rot)
 
-             case(FIELD_THERMAL_ID); call grid_thermal_spectral_forward
+             case(FIELD_THERMAL_ID); call grid_thermal_spectral_forward(cutBack)
-             case(FIELD_DAMAGE_ID);  call grid_damage_spectral_forward
+             case(FIELD_DAMAGE_ID);  call grid_damage_spectral_forward(cutBack)
            end select
          enddo
+         if(.not. cutBack) call CPFEM_forward
 
 !--------------------------------------------------------------------------------------------------
 ! solve fields
@@ -485,7 +484,7 @@ program DAMASK_spectral
                  solres(field) = mech_solution (&
                                         incInfo,timeinc,timeIncOld, &
                                         stress_BC   = loadCases(currentLoadCase)%stress, &
-                                        rotation_BC = loadCases(currentLoadCase)%rotation)
+                                        rotation_BC = loadCases(currentLoadCase)%rot)
 
                case(FIELD_THERMAL_ID)
                  solres(field) = grid_thermal_spectral_solution(timeinc,timeIncOld)
@@ -507,8 +506,9 @@ program DAMASK_spectral
 !--------------------------------------------------------------------------------------------------
 ! check solution for either advance or retry
 
-         if ( (continueCalculation .or. all(solres(:)%converged .and. solres(:)%stagConverged)) &   ! don't care or did converge
+         if ( (all(solres(:)%converged .and. solres(:)%stagConverged)) &                            ! converged
               .and. .not. solres(1)%termIll) then                                                   ! and acceptable solution found
+           call mech_updateCoords
            timeIncOld = timeinc
            cutBack = .false.
            guess = .true.                                                                           ! start guessing after first converged (sub)inc
@@ -528,7 +528,7 @@ program DAMASK_spectral
            call IO_warning(850)
            call MPI_File_close(fileUnit,ierr)
            close(statUnit)
-           call quit(-1*(lastRestartWritten+1))                                                     ! quit and provide information about last restart inc written
+           call quit(0)                                                                             ! quit
          endif
 
        enddo subStepLooping
@@ -536,11 +536,9 @@ program DAMASK_spectral
        cutBackLevel = max(0, cutBackLevel - 1)                                                      ! try half number of subincs next inc
 
        if (all(solres(:)%converged)) then
-         convergedCounter = convergedCounter + 1
          write(6,'(/,a,'//IO_intOut(totalIncsCounter)//',a)') &                                     ! report converged inc
                                    ' increment ', totalIncsCounter, ' converged'
        else
-         notConvergedCounter = notConvergedCounter + 1
          write(6,'(/,a,'//IO_intOut(totalIncsCounter)//',a)') &                                     ! report non-converged inc
                                    ' increment ', totalIncsCounter, ' NOT converged'
        endif; flush(6)
@@ -563,11 +561,10 @@ program DAMASK_spectral
          fileOffset = fileOffset + sum(outputSize)                                                  ! forward to current file position
          call CPFEM_results(totalIncsCounter,time)
        endif
-       if (mod(inc,loadCases(currentLoadCase)%restartFrequency) == 0) then                          ! at frequency of writing restart information
+       if (mod(inc,loadCases(currentLoadCase)%restartFrequency) == 0) then
-         restartWrite = .true.                                                                      ! set restart parameter for FEsolving
+         call mech_restartWrite
-         lastRestartWritten = inc                                                                   ! QUESTION: first call to CPFEM_general will write?
+         call CPFEM_restartWrite
        endif
-
      endif skipping
 
     enddo incLooping
@@ -578,16 +575,9 @@ program DAMASK_spectral
 !--------------------------------------------------------------------------------------------------
 ! report summary of whole calculation
  write(6,'(/,a)') ' ###########################################################################'
- write(6,'(1x,'//IO_intOut(convergedCounter)//',a,'//IO_intOut(notConvergedCounter + convergedCounter)//',a,f5.1,a)') &
-   convergedCounter, ' out of ', &
-   notConvergedCounter + convergedCounter, ' (', &
-   real(convergedCounter, pReal)/&
-   real(notConvergedCounter + convergedCounter,pReal)*100.0_pReal, ' %) increments converged!'
- flush(6)
  call MPI_file_close(fileUnit,ierr)
  close(statUnit)
 
- if (notConvergedCounter > 0) call quit(2)                                                          ! error if some are not converged
  call quit(0)                                                                                       ! no complains ;)
 
 end program DAMASK_spectral

src/grid/grid_damage_spectral.f90

@@ -12,7 +12,7 @@ module grid_damage_spectral
 
   use prec
   use spectral_utilities
-  use mesh
+  use mesh_grid
   use damage_nonlocal
   use numerics
   use damage_nonlocal
@@ -203,8 +203,9 @@ end function grid_damage_spectral_solution
 !--------------------------------------------------------------------------------------------------
 !> @brief spectral damage forwarding routine
 !--------------------------------------------------------------------------------------------------
-subroutine grid_damage_spectral_forward
+subroutine grid_damage_spectral_forward(cutBack)
    
+  logical, intent(in) :: cutBack
   integer                               :: i, j, k, cell
   DM :: dm_local
   PetscScalar,  dimension(:,:,:), pointer     :: x_scal