Merge remote-tracking branch 'origin/development' into export_DAMASK_to_DREAM3D

.github/workflows/Fortran.yml

@@ -2,7 +2,7 @@ name: Grid and Mesh Solver
 on: [push]
 
 env:
-  PETSC_VERSION: '3.18.4'
+  PETSC_VERSION: '3.20.1'
   HOMEBREW_NO_ANALYTICS: 'ON'     # Make Homebrew installation a little quicker
   HOMEBREW_NO_AUTO_UPDATE: 'ON'
   HOMEBREW_NO_BOTTLE_SOURCE_FALLBACK: 'ON'
@@ -17,7 +17,7 @@ jobs:
 
     strategy:
       matrix:
-        gcc_v: [9, 10, 11, 12]
+        gcc_v: [9, 10, 11, 12, 13]
       fail-fast: false
 
     env:
@@ -47,7 +47,7 @@ jobs:
       - name: PETSc - Download
         if: steps.petsc-download.outputs.cache-hit != 'true'
         run: |
-          wget -q https://ftp.mcs.anl.gov/pub/petsc/release-snapshots/petsc-${PETSC_VERSION}.tar.gz -P download
+          wget -q https://web.cels.anl.gov/projects/petsc/download/release-snapshots/petsc-${PETSC_VERSION}.tar.gz -P download
 
       - name: PETSc - Prepare
         run: |
@@ -88,31 +88,22 @@ jobs:
 
   intel:
 
-    runs-on: [ubuntu-22.04]
+    runs-on: ubuntu-22.04
+    container:
+      image: intel/oneapi-hpckit:latest
 
     strategy:
-      matrix:
-        intel_v: [classic, llvm]      # Variant of Intel compilers
       fail-fast: false
 
-    env:
-      INTEL_V: ${{ matrix.intel_v }}
-
     steps:
       - uses: actions/checkout@v3
 
       - name: Intel - Install
         run: |
-          wget -q https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
+          apt-get update --allow-insecure-repositories
-          sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
+          apt-get install --allow-unauthenticated -y \
-          rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
+          cmake build-essential autoconf libtool \
-          echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
+          zlib1g-dev
-          sudo apt-get update
-          sudo apt-get install \
-          intel-basekit \
-          intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic intel-oneapi-compiler-fortran \
-          intel-oneapi-openmp intel-oneapi-mkl-devel
-          source /opt/intel/oneapi/setvars.sh
           printenv >> $GITHUB_ENV
 
       - name: PETSc - Cache download
@@ -125,15 +116,15 @@ jobs:
       - name: PETSc - Download
         if: steps.petsc-download.outputs.cache-hit != 'true'
         run: |
-          wget -q https://ftp.mcs.anl.gov/pub/petsc/release-snapshots/petsc-${PETSC_VERSION}.tar.gz -P download
+          wget -q https://web.cels.anl.gov/projects/petsc/download/release-snapshots/petsc-${PETSC_VERSION}.tar.gz -P download
 
       - name: PETSc - Prepare
         run: |
           tar -xf download/petsc-${PETSC_VERSION}.tar.gz -C .
-          sed -i "1719s/if not os.path.isfile(os.path.join(self.packageDir,'configure')):/if True:/g" \
+          sed -i "1805s/if not os.path.isfile(os.path.join(self.packageDir,self.configureName)):/if True:/g" \
           ./petsc-${PETSC_VERSION}/config/BuildSystem/config/package.py
           export PETSC_DIR=${PWD}/petsc-${PETSC_VERSION}
-          export PETSC_ARCH=intel-${INTEL_V}
+          export PETSC_ARCH=intel
           printenv >> $GITHUB_ENV
 
       - name: PETSc - Cache installation
@@ -141,21 +132,9 @@ jobs:
         uses: actions/cache@v3
         with:
           path: petsc-${{ env.PETSC_VERSION }}
-          key: petsc-${{ env.PETSC_VERSION }}-intel-${{ matrix.intel_v }}-${{ hashFiles('**/petscversion.h') }}
+          key: petsc-${{ env.PETSC_VERSION }}-intel-${{ hashFiles('**/petscversion.h') }}
 
-      - name: PETSc - Install (classic)
+      - name: PETSc - Install
-        if: contains( matrix.intel_v, 'classic')
-        run: |
-          cd petsc-${PETSC_VERSION}
-          ./configure \
-          --with-fc='mpiifort -fc=ifort -diag-disable=10441' \
-          --with-cc='mpiicc -cc=icc -diag-disable=10441' \
-          --with-cxx='mpiicpc -cxx=icpc -diag-disable=10441' \
-          --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib
-          make all
-
-      - name: PETSc - Install (LLVM)
-        if: contains( matrix.intel_v, 'llvm')
         run: |
           cd petsc-${PETSC_VERSION}
           ./configure \
@@ -166,7 +145,6 @@ jobs:
           make all
 
       - name: DAMASK - Compile
-        if: contains( matrix.intel_v, 'classic')
         run: |
           cmake -B build/grid -DDAMASK_SOLVER=grid -DCMAKE_INSTALL_PREFIX=${PWD}
           cmake --build build/grid --parallel
@@ -175,18 +153,6 @@ jobs:
           cmake --build build/mesh --parallel
           cmake --install build/mesh
 
-      # ifx has issue with openMP
-      # https://community.intel.com/t5/Intel-Fortran-Compiler/ifx-ICE-and-SEGFAULT/m-p/1459877
-      - name: DAMASK - Compile
-        if: contains( matrix.intel_v, 'llvm')
-        run: |
-          cmake -B build/grid -DDAMASK_SOLVER=grid -DCMAKE_INSTALL_PREFIX=${PWD} -DOPENMP=OFF
-          cmake --build build/grid --parallel
-          cmake --install build/grid
-          cmake -B build/mesh -DDAMASK_SOLVER=mesh -DCMAKE_INSTALL_PREFIX=${PWD} -DOPENMP=OFF
-          cmake --build build/mesh --parallel
-          cmake --install build/mesh
-
       - name: DAMASK - Run
         run: |
           ./bin/DAMASK_grid -l tensionX.yaml -g 20grains16x16x16.vti -m material.yaml -w examples/grid

.github/workflows/Python.yml

@@ -9,7 +9,7 @@ jobs:
 
     strategy:
       matrix:
-        python-version: ['3.8', '3.9', '3.10', '3.11']
+        python-version: ['3.8', '3.9', '3.10', '3.11', '3.12']
         os: [ubuntu-latest, macos-latest, windows-latest]
       fail-fast: false
 

.gitlab-ci.yml

@@ -47,7 +47,7 @@ variables:
   PETSC_INTELLLVM: "Libraries/PETSc/3.16.3/oneAPI-2022.0.1-IntelMPI-2021.5.0"
   PETSC_INTEL: "Libraries/PETSc/3.16.5/Intel-2022.0.1-IntelMPI-2021.5.0"
   # ++++++++++++ MSC Marc +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-  MSC: "FEM/MSC/2023.1"
+  MSC: "FEM/MSC/2023.3"
   IntelMarc: "Compiler/Intel/19.1.2 Libraries/IMKL/2020"
   HDF5Marc: "HDF5/1.12.2/Intel-19.1.2"
 

CMakeLists.txt

@@ -130,7 +130,10 @@ set(CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE} "${CMAKE_Fortran_FLAGS_${CMAKE_BUILD
 set(CMAKE_Fortran_LINK_EXECUTABLE "${CMAKE_Fortran_LINK_EXECUTABLE} <OBJECTS> -o <TARGET> <LINK_LIBRARIES> -L${PETSC_LIBRARY_DIRS} -lpetsc ${PETSC_EXTERNAL_LIB} -lz")
 
 if(fYAML_FOUND STREQUAL "1")
-    set(CMAKE_Fortran_LINK_EXECUTABLE "${CMAKE_Fortran_LINK_EXECUTABLE} -L${fYAML_LIBRARY_DIRS} -l${fYAML_LIBRARIES}")
+    set(CMAKE_Fortran_LINK_EXECUTABLE "${CMAKE_Fortran_LINK_EXECUTABLE} -L${fYAML_LIBRARY_DIRS}")
+    foreach(fYAML_LIBRARY ${fYAML_LIBRARIES})
+        set(CMAKE_Fortran_LINK_EXECUTABLE "${CMAKE_Fortran_LINK_EXECUTABLE} -L${fYAML_LIBRARY_DIRS} -l${fYAML_LIBRARY}")
+    endforeach()
     add_definitions(-DFYAML)
     pkg_get_variable(fYAML_INCLUDE_DIR libfyaml includedir) # fYAML_INCLUDE_DIRS and fYAML_CFLAGS are not working
     set(CMAKE_C_FLAGS_${CMAKE_BUILD_TYPE} "${CMAKE_C_FLAGS_${CMAKE_BUILD_TYPE}} -I${fYAML_INCLUDE_DIR}")

DAMASK_prerequisites.sh

@@ -1,13 +1,13 @@
 #!/usr/bin/env bash
 
 #==================================================================================================
-# Execute this script (type './DAMASK_prerequisites.sh') 
+# Execute this script (type './DAMASK_prerequisites.sh')
 # and send system_report.txt to damask@mpie.de for support
 #==================================================================================================
 
 OUTFILE="system_report.txt"
 echo ===========================================
-echo +  Generating $OUTFILE                    
+echo +  Generating $OUTFILE
 echo +  Send to damask@mpie.de for support
 echo +  view with \'cat $OUTFILE\'
 echo ===========================================
@@ -47,7 +47,7 @@ echo
 # redirect STDOUT and STDERR to logfile
 # https://stackoverflow.com/questions/11229385/redirect-all-output-in-a-bash-script-when-using-set-x^
 exec > $OUTFILE 2>&1
- 
+
 # directory, file is not a symlink by definition
 # https://stackoverflow.com/questions/59895/getting-the-source-directory-of-a-bash-script-from-within
 DAMASK_ROOT="$( cd "$( dirname "${BASH_SOURCE[0]}" )" && pwd )"
@@ -88,7 +88,7 @@ done
 secondLevel "Details on $DEFAULT_PYTHON:"
 echo $(ls -la $(which $DEFAULT_PYTHON))
 for MODULE in numpy scipy pandas matplotlib yaml h5py;do
-  thirdLevel $module
+  thirdLevel $MODULE
   $DEFAULT_PYTHON -c "import $MODULE; \
                       print('Version: {}'.format($MODULE.__version__)); \
                       print('Location: {}'.format($MODULE.__file__))"

PRIVATE

@@ -1 +1 @@
-Subproject commit 9d2a98d72d9bf547dd697124cb795cf6a9668d30
+Subproject commit bc2c8e3b8f405fdda0d69a2900d9b94c7cc0936f

README.md

@@ -1,6 +1,23 @@
 # DAMASK - The Düsseldorf Advanced Material Simulation Kit
 
-Visit [damask.mpie.de](https://damask.mpie.de) for installation and usage instructions
+- Usage, installation, and support: https://damask.mpie.de
+- Code development: https://git.damask.mpie.de
+- General inquiries: damask@mpie.de
+
+
+## Repository Locations
+
+### [git.damask.mpie.de](https://git.damask.mpie.de)
+
+All code development is centralized in the principal DAMASK code repository hosted at [git.damask.mpie.de](https://git.damask.mpie.de).
+Access to this GitLab instance requires registration and is granted to anyone with an interest in actively supporting the development of DAMASK.
+
+### [github.com](https://github.com)
+
+GitHub hosts the publicly accessible, but read-only, mirror of the principal DAMASK code repository and replicates its three top-level branches from [git.damask.mpie.de](https://git.damask.mpie.de).
+
+The site is primarily meant to provide a forum for [Discussions](https://github.com/eisenforschung/DAMASK/discussions) and [Issues](https://github.com/eisenforschung/DAMASK/issues).
+
 
 ## Contact Information
 
@@ -8,8 +25,3 @@ Max-Planck-Institut für Eisenforschung GmbH
 Max-Planck-Str. 1  
 40237 Düsseldorf  
 Germany  
-
-damask@mpie.de  
-https://damask.mpie.de  
-https://git.damask.mpie.de  
-

VERSION

@@ -1 +1 @@
-3.0.0-alpha7-880-g3644fe586
+3.0.0-alpha8-67-g9f8ecd44b

examples/config/phase/mechanical/elastic/Hooke_W-10at.%Re.yaml

@@ -0,0 +1,21 @@
+type: Hooke
+
+references:
+  - R.A. Ayres et al.,
+    Journal of Applied Physics 46:1526-1530, 1975,
+    https://doi.org/10.1063/1.321804,
+    fit to Table IV (T_min=100K, T_max=300K)
+
+C_11: 524.6e+9
+C_11,T: -5.783e+07
+C_11,T^2: -1.355e+05
+
+C_12: 219.0e+9
+C_12,T: 1.940e+07
+C_12,T^2: 7.634e+04
+
+C_44: 168.7e+9
+C_44,T: -2.048e+07
+C_44,T^2: -5.478e+04
+
+T_ref: 293.15

examples/config/phase/mechanical/elastic/Hooke_W-3at.%Re.yaml

@@ -0,0 +1,21 @@
+type: Hooke
+
+references:
+  - R.A. Ayres et al.,
+    Journal of Applied Physics 46:1526-1530, 1975,
+    https://doi.org/10.1063/1.321804,
+    fit to Table IV (T_min=100K, T_max=300K)
+
+C_11: 535.1e+9
+C_11,T: -6.459e+07
+C_11,T^2: -1.664e+05
+
+C_12: 216.1e+9
+C_12,T: 2.357e+07
+C_12,T^2: 5.186e+04
+
+C_44: 161.1e+9
+C_44,T: -1.498e+07
+C_44,T^2: -3.234e+04
+
+T_ref: 293.15

install/MarcMentat/2023.2/Marc_tools/comp_damask_hmp.patch

@@ -0,0 +1,49 @@
+---
++++
+@@ -6,18 +6,27 @@
+ DIR=$1
+ user=$3
+ program=$4
++usernoext=$user
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
++
++# add BLAS options for linking
++  BLAS="%BLAS%"
++
+ . $DIR/tools/include
+ DIRJOB=$2
+ cd $DIRJOB
+-echo "Compiling and linking user subroutine $user.f on host `hostname`"
++echo "Compiling and linking user subroutine $user on host `hostname`"
+ echo "program: $program"
+-        $FORTRAN $user.f || \
++        $DFORTHIGHMP $user || \
+ 		{
+-		echo "$0: compile failed for $user.f"
++		echo "$0: compile failed for $user"
+ 		exit 1
+ 		}
+         /bin/rm $program 2>/dev/null
+-        userobj=$user.o
++        userobj=$usernoext.o
+ 
+ 
+     $LOAD ${program}  $DIR/lib/main.o\
+@@ -33,9 +42,13 @@
+     $TKLIBS \
+     $MRCLIBS \
+     $METISLIBS \
++    $BLAS   \
+     $SYSLIBS          || \
+     {
+-    echo "$0: link failed for $user.o on host `hostname`"
++    echo "$0: link failed for $usernoext.o on host `hostname`"
+     exit 1
+     }
+     /bin/rm $userobj
++	/bin/rm $DIRJOB/*.mod
++	/bin/rm $DIRJOB/*.smod
++   /bin/rm $DIRJOB/*_genmod.f90

install/MarcMentat/2023.2/Marc_tools/comp_damask_lmp.patch

@@ -0,0 +1,49 @@
+---
++++
+@@ -6,18 +6,27 @@
+ DIR=$1
+ user=$3
+ program=$4
++usernoext=$user
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
++
++# add BLAS options for linking
++  BLAS="%BLAS%"
++
+ . $DIR/tools/include
+ DIRJOB=$2
+ cd $DIRJOB
+-echo "Compiling and linking user subroutine $user.f on host `hostname`"
++echo "Compiling and linking user subroutine $user on host `hostname`"
+ echo "program: $program"
+-        $FORTRAN $user.f || \
++        $DFORTRANLOWMP $user || \
+ 		{
+-		echo "$0: compile failed for $user.f"
++		echo "$0: compile failed for $user"
+ 		exit 1
+ 		}
+         /bin/rm $program 2>/dev/null
+-        userobj=$user.o
++        userobj=$usernoext.o
+ 
+ 
+     $LOAD ${program}  $DIR/lib/main.o\
+@@ -33,9 +42,13 @@
+     $TKLIBS \
+     $MRCLIBS \
+     $METISLIBS \
++    $BLAS   \
+     $SYSLIBS          || \
+     {
+-    echo "$0: link failed for $user.o on host `hostname`"
++    echo "$0: link failed for $usernoext.o on host `hostname`"
+     exit 1
+     }
+     /bin/rm $userobj
++	/bin/rm $DIRJOB/*.mod
++	/bin/rm $DIRJOB/*.smod
++   /bin/rm $DIRJOB/*_genmod.f90

install/MarcMentat/2023.2/Marc_tools/comp_damask_mp.patch

@@ -0,0 +1,49 @@
+---
++++
+@@ -6,18 +6,27 @@
+ DIR=$1
+ user=$3
+ program=$4
++usernoext=$user
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
++
++# add BLAS options for linking
++  BLAS="%BLAS%"
++
+ . $DIR/tools/include
+ DIRJOB=$2
+ cd $DIRJOB
+-echo "Compiling and linking user subroutine $user.f on host `hostname`"
++echo "Compiling and linking user subroutine $user on host `hostname`"
+ echo "program: $program"
+-        $FORTRAN $user.f || \
++        $DFORTRANMP $user || \
+ 		{
+-		echo "$0: compile failed for $user.f"
++		echo "$0: compile failed for $user"
+ 		exit 1
+ 		}
+         /bin/rm $program 2>/dev/null
+-        userobj=$user.o
++        userobj=$usernoext.o
+ 
+ 
+     $LOAD ${program}  $DIR/lib/main.o\
+@@ -33,9 +42,13 @@
+     $TKLIBS \
+     $MRCLIBS \
+     $METISLIBS \
++    $BLAS   \
+     $SYSLIBS          || \
+     {
+-    echo "$0: link failed for $user.o on host `hostname`"
++    echo "$0: link failed for $usernoext.o on host `hostname`"
+     exit 1
+     }
+     /bin/rm $userobj
++	/bin/rm $DIRJOB/*.mod
++	/bin/rm $DIRJOB/*.smod
++   /bin/rm $DIRJOB/*_genmod.f90

install/MarcMentat/2023.2/Marc_tools/include_linux64.patch

@@ -0,0 +1,75 @@
+---
++++
+@@ -172,6 +178,15 @@
+  MARC_COSIM_LIB="$MSCCOSIM_HOME/CoSim$MSCCOSIM_VERSION/Dcosim$MSCCOSIM_VERSION/lib"
+ fi
+
++# DAMASK uses the HDF5 compiler wrapper around the Intel compiler
++H5FC=$(h5fc -shlib -show)
++if [[ "$H5FC" == *"$dir is"* ]]; then
++  H5FC=$(echo $(echo "$H5FC" | tail -n1) | sed -e "s/\-shlib/-fPIC -qopenmp/g")
++  H5FC=${H5FC%-lmpifort*}
++fi
++HDF5_LIB=${H5FC//*ifort/}
++FCOMP="$H5FC"
++
+ # AEM
+ if test "$MARCDLLOUTDIR" = ""; then
+  DLLOUTDIR="$MARC_LIB"
+@@ -599,7 +609,7 @@
+ PROFILE=" $PROFILE -pg"
+ fi
+
+-FORT_OPT="-c -assume byterecl -safe-cray-ptr -mp1 -WB -fp-model source"
++FORT_OPT="-c -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name  -safe-cray-ptr -mp1 -WB -fp-model source"
+ if test "$MTHREAD" = "OPENMP"
+ then
+   FORT_OPT=" $FORT_OPT -qopenmp"
+@@ -612,7 +621,7 @@
+   FORT_OPT=" $FORT_OPT -save -zero"
+ fi
+ if test "$MARCHDF_HDF" = "HDF"; then
+-  FORT_OPT="$FORT_OPT -DMARCHDF_HDF=$MARCHDF_HDF $HDF_INCLUDE"
++  FORT_OPT="$FORT_OPT -DMARCHDF=$MARCHDF_HDF"
+ fi
+
+ FORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+@@ -626,6 +635,29 @@
+ #  for compiling free form f90 files. high opt, integer(4)
+ FORTF90="$FCOMP -c -O3"
+
++# determine DAMASK version
++if test -n "$DAMASK_USER"; then
++  DAMASKROOT=`dirname $DAMASK_USER`/../..
++  read DAMASKVERSION < $DAMASKROOT/VERSION
++  DAMASKVERSION="'"$DAMASKVERSION"'"
++else
++  DAMASKVERSION="'N/A'"
++fi
++
++# DAMASK compiler calls
++DFORTLOWMP="$FCOMP -c -O0 -qno-offload -implicitnone -stand f18 -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=2023.2 -DDAMASKVERSION=$DAMASKVERSION \
++ -qopenmp -qopenmp-threadprivate=compat\
++  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
++DFORTRANMP="$FCOMP -c -O1 -qno-offload -implicitnone -stand f18 -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=2023.2 -DDAMASKVERSION=$DAMASKVERSION \
++ -qopenmp -qopenmp-threadprivate=compat\
++  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
++DFORTHIGHMP="$FCOMP -c -O3 -qno-offload -implicitnone -stand f18 -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=2023.2 -DDAMASKVERSION=$DAMASKVERSION \
++ -qopenmp -qopenmp-threadprivate=compat\
++  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
++
+ if test "$MARCDEBUG" = "ON"
+ then
+   FORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
+@@ -783,7 +815,7 @@
+
+ SOLVERLIBS="${BCSSOLVERLIBS} ${VKISOLVERLIBS} ${CASISOLVERLIBS} ${MF2SOLVERLIBS} \
+   -L$MARC_MKL \
+-  $MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/libkdtree2.a $MARC_LIB/libtetmeshinterface.a   $MARC_LIB/libcaefatigueinterface.a -L$MARC_LIB -lmkl_blacs_intelmpi_ilp64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -liomp5 -ltetmesh -ltetadapt -lmeshgems -lmg-tetra -lmeshgems_stubs -lCATMshMesherCore -lCATMshCVMforCSM -lmg-hybrid -lmg-cadsurf -lmg-hexa $HDF_LIBS $SOLVER2LIBS $RTREE_LIB/librtree_lib.a $SFGEO_LIB/libgeo_lib.a"
++    $MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/libkdtree2.a $MARC_LIB/libtetmeshinterface.a   $MARC_LIB/libcaefatigueinterface.a -L$MARC_LIB -lmkl_blacs_intelmpi_ilp64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -liomp5 -ltetmesh -ltetadapt -lmeshgems -lmg-tetra -lmeshgems_stubs -lCATMshMesherCore -lCATMshCVMforCSM -lmg-hybrid -lmg-cadsurf -lmg-hexa $HDF5_LIB $SOLVER2LIBS $RTREE_LIB/librtree_lib.a $SFGEO_LIB/libgeo_lib.a"
+
+ SOLVERLIBS_DLL=${SOLVERLIBS}
+ if test "$AEM_DLL" -eq 1

install/MarcMentat/2023.2/Marc_tools/run_damask_hmp.patch

@@ -0,0 +1,517 @@
+---
++++
+@@ -136,6 +136,11 @@
+ #                    is created. For job running in the background, the log  #
+ #                    file is always created. Default is "yes"                # 
+ ##############################################################################
++# remove all Mentat paths from LD_LIBRARY_PATH
++LD_LIBRARY_PATH=:$LD_LIBRARY_PATH:
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([!(:)])mentat2023.2+([!(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH#:}; LD_LIBRARY_PATH=${LD_LIBRARY_PATH%:}
+ # set DIR to the directory in which this script is
+ REALCOM="`/bin/ls -l $0 |awk '{ print $NF; }'`"
+ DIR=`dirname $REALCOM`
+@@ -302,7 +307,23 @@
+ 
+ . "$DIR/getarch"
+ 
++
++# getting user subroutine file name
++found=0
++for i in "$@"; do
++  if test $found = 1; then
++    DAMASK_USER=$i
++    found=0
++  fi
++  case $i in
++    -u* | -U*)
++      found=1
++    ;;
++  esac
++done
++# sourcing include_linux64 (needs DAMASK_USER to be set)
+ . $MARC_INCLUDE
++
+ #
+ 
+ #
+@@ -405,7 +426,7 @@
+ did=
+ vid=
+ user=
+-usersubname=
++usernoext=
+ objs=
+ qid=background
+ cpu=
+@@ -676,50 +697,19 @@
+                         esac        
+                 ;;
+ 		-u* | -U*)
+-                        user=`dirname $value`/`$BASENAME $value .f`
+-                        usersubname=$user
+-                        basefile=`$BASENAME $value`
+-                        if test ${basefile##*.} = f
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .f`
+-                         usersubname=$user.f
+-                        elif test ${basefile##*.} = F
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .F`
+-                         usersubname=$user.F
+-                        elif test ${basefile##*.} = f90
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .f90`
+-                         usersubname=$user.f90
+-                        elif test ${basefile##*.} = F90
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .F90`
+-                         usersubname=$user.F90
+-                        fi
++                        user=$value
+                         case $user in
+                            \/*)
+                              ;;
+                            *)
+                             user=`pwd`/$user
+-                            usersubname=`pwd`/$usersubname
+                              ;;
+                         esac
+-                        if test ! -f $usersubname
+-                        then
+-                         if test -f $usersubname.f 
+-                         then
+-                          usersubname=$usersubname.f 
+-                         elif test -f $usersubname.F 
+-                         then
+-                          usersubname=$usersubname.F
+-                         elif test -f $usersubname.f90
+-                         then
+-                          usersubname=$usersubname.f90
+-                         elif test -f $usersubname.F90
+-                         then
+-                          usersubname=$usersubname.F90
+-                         fi
+-                        fi
++						usernoext=$user
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+ 		;;
+ 		-obj | -OBJ)
+ 			objs="$value"
+@@ -1207,12 +1197,12 @@
+ 				fi
+ 			fi
+ 		fi
+-		if test "$usersubname"
++		if test "$user"
+ 		then
+-			if test ! -f $usersubname
++			if test ! -f $user
+ 			then
+ 		   		error="$error
+-user subroutine file $usersubname not accessible"
++user subroutine file $user not accessible"
+ 			fi
+ 		fi
+ 		if test "$objs"
+@@ -1531,7 +1521,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1564,7 +1554,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1687,7 +1677,7 @@
+                     ;;
+                   esac        
+                 fi
+-		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
++		$ECHO "User subroutine name ($user)? $ECHOTXT"
+ 		read value
+ 		if test "$value"
+ 		then
+@@ -1696,50 +1686,19 @@
+                       user=
+                     ;;
+                     *)
+-                      user=`dirname $value`/`$BASENAME $value .f`
+-                      usersubname=$user
+-                      basefile=`$BASENAME $value`
+-                      if test ${basefile##*.} = f
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .f`
+-                       usersubname=$user.f
+-                      elif test ${basefile##*.} = F
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .F`
+-                       usersubname=$user.F
+-                      elif test ${basefile##*.} = f90
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .f90`
+-                       usersubname=$user.f90
+-                      elif test ${basefile##*.} = F90
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .F90`
+-                       usersubname=$user.F90
+-                      fi
++                      user=$value
+                       case $user in
+                          \/*)
+                            ;;
+                          *)
+                           user=`pwd`/$user
+-                          usersubname=`pwd`/$usersubname
+                            ;;
+                       esac
+-                      if test ! -f $usersubname
+-                      then
+-                       if test -f $usersubname.f 
+-                       then
+-                        usersubname=$usersubname.f 
+-                       elif test -f $usersubname.F 
+-                       then
+-                        usersubname=$usersubname.F
+-                       elif test -f $usersubname.f90
+-                       then
+-                        usersubname=$usersubname.f90
+-                       elif test -f $usersubname.F90
+-                       then
+-                        usersubname=$usersubname.F90
+-                       fi
+-                      fi
++					  usernoext=$user
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                     ;;
+                   esac
+ 		fi
+@@ -2274,11 +2233,12 @@
+ #
+ # user subroutine used
+ #
++# add DAMASK options for linking
++  DAMASK="-lstdc++"
+ 
+   if test "$user"
+   then
+-#    program=$user.marc
+-    program=$DIRJOB/`$BASENAME $user .f`.marc
++    program=$usernoext.marc
+     case $program in
+       \/* | \.\/*)
+         bd=
+@@ -2391,7 +2351,7 @@
+     fi
+     if test "$user"
+     then
+-     execpath=$DIRJOB/`$BASENAME $user .f`.marc
++     execpath=$usernoext.marc
+      usersub=1
+     fi
+     export execpath      
+@@ -3274,44 +3234,27 @@
+     echo
+     if test "$user"
+     then
+-        userobj=$DIRJOB/`$BASENAME $user .f`.o
+-        basefile=`$BASENAME $usersubname`
+-        if test ${basefile##*.} = f 
+-        then
+-         usersub=$DIRJOB/`$BASENAME $user .f`.F
+-         ln -sf "$user.f" "$usersub"
+-        else
+-         usersub=$usersubname
+-        fi
+-
++        userobj=$usernoext.o
+     fi
+     cat > $jid.runmarcscript << END4
+     if test "$user"
+     then
+-        if test ${basefile##*.} = f 
+-        then
+-         ln -sf "$user.f" "$usersub"
+-        fi
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTHIGHMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTHIGHMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-         if test ${basefile##*.} = f 
+-         then
+-          /bin/rm -f "$usersub"
+-         fi
+     fi
+ 
+ 
+@@ -3332,6 +3275,7 @@
+     $TKLIBS  \
+     $MRCLIBS     \
+     $METISLIBS \
++    $DAMASK   \
+     $SFLIB \
+     $OPENSSL_LIB \
+     $SYSLIBS  \
+@@ -3345,6 +3289,9 @@
+ 	prgsav=yes
+ fi
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3391,7 +3338,7 @@
+   fi
+ else
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes
+@@ -3557,7 +3504,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3570,21 +3517,21 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
++              $RSH $i $DIR2/tools/comp_damask_hmp $DIR2 $DIR1 $remoteuser $remoteprog
+               # check if successful, the new executable should be there
+               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
+               if test "$line"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3594,39 +3541,27 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$usernoext.o
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTHIGHMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTHIGHMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+ 
+@@ -3647,6 +3582,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS  \
+@@ -3688,6 +3624,9 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3781,7 +3720,7 @@
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then
+@@ -3906,7 +3845,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3919,20 +3858,20 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
++              $RSH $i $DIR2/tools/comp_damask_hmp $DIR2 $DIR1 $remoteuser $remoteprog
+               # check if successful, the new executable should be there
+               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
+               if test "$line"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3942,37 +3881,25 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$usernoext.o
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTHIGHMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTHIGHMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+ 
+@@ -3993,6 +3920,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS \
+@@ -4033,7 +3961,9 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
+-
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ # done if no job id given
+ if test -z "$jid"
+ then
+@@ -4152,7 +4082,7 @@
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then

install/MarcMentat/2023.2/Marc_tools/run_damask_lmp.patch

@@ -0,0 +1,517 @@
+---
++++
+@@ -136,6 +136,11 @@
+ #                    is created. For job running in the background, the log  #
+ #                    file is always created. Default is "yes"                # 
+ ##############################################################################
++# remove all Mentat paths from LD_LIBRARY_PATH
++LD_LIBRARY_PATH=:$LD_LIBRARY_PATH:
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([!(:)])mentat2023.2+([!(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH#:}; LD_LIBRARY_PATH=${LD_LIBRARY_PATH%:}
+ # set DIR to the directory in which this script is
+ REALCOM="`/bin/ls -l $0 |awk '{ print $NF; }'`"
+ DIR=`dirname $REALCOM`
+@@ -302,7 +307,23 @@
+ 
+ . "$DIR/getarch"
+ 
++
++# getting user subroutine file name
++found=0
++for i in "$@"; do
++  if test $found = 1; then
++    DAMASK_USER=$i
++    found=0
++  fi
++  case $i in
++    -u* | -U*)
++      found=1
++    ;;
++  esac
++done
++# sourcing include_linux64 (needs DAMASK_USER to be set)
+ . $MARC_INCLUDE
++
+ #
+ 
+ #
+@@ -405,7 +426,7 @@
+ did=
+ vid=
+ user=
+-usersubname=
++usernoext=
+ objs=
+ qid=background
+ cpu=
+@@ -676,50 +697,19 @@
+                         esac        
+                 ;;
+ 		-u* | -U*)
+-                        user=`dirname $value`/`$BASENAME $value .f`
+-                        usersubname=$user
+-                        basefile=`$BASENAME $value`
+-                        if test ${basefile##*.} = f
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .f`
+-                         usersubname=$user.f
+-                        elif test ${basefile##*.} = F
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .F`
+-                         usersubname=$user.F
+-                        elif test ${basefile##*.} = f90
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .f90`
+-                         usersubname=$user.f90
+-                        elif test ${basefile##*.} = F90
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .F90`
+-                         usersubname=$user.F90
+-                        fi
++                        user=$value
+                         case $user in
+                            \/*)
+                              ;;
+                            *)
+                             user=`pwd`/$user
+-                            usersubname=`pwd`/$usersubname
+                              ;;
+                         esac
+-                        if test ! -f $usersubname
+-                        then
+-                         if test -f $usersubname.f 
+-                         then
+-                          usersubname=$usersubname.f 
+-                         elif test -f $usersubname.F 
+-                         then
+-                          usersubname=$usersubname.F
+-                         elif test -f $usersubname.f90
+-                         then
+-                          usersubname=$usersubname.f90
+-                         elif test -f $usersubname.F90
+-                         then
+-                          usersubname=$usersubname.F90
+-                         fi
+-                        fi
++						usernoext=$user
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+ 		;;
+ 		-obj | -OBJ)
+ 			objs="$value"
+@@ -1207,12 +1197,12 @@
+ 				fi
+ 			fi
+ 		fi
+-		if test "$usersubname"
++		if test "$user"
+ 		then
+-			if test ! -f $usersubname
++			if test ! -f $user
+ 			then
+ 		   		error="$error
+-user subroutine file $usersubname not accessible"
++user subroutine file $user not accessible"
+ 			fi
+ 		fi
+ 		if test "$objs"
+@@ -1531,7 +1521,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1564,7 +1554,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1687,7 +1677,7 @@
+                     ;;
+                   esac        
+                 fi
+-		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
++		$ECHO "User subroutine name ($user)? $ECHOTXT"
+ 		read value
+ 		if test "$value"
+ 		then
+@@ -1696,50 +1686,19 @@
+                       user=
+                     ;;
+                     *)
+-                      user=`dirname $value`/`$BASENAME $value .f`
+-                      usersubname=$user
+-                      basefile=`$BASENAME $value`
+-                      if test ${basefile##*.} = f
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .f`
+-                       usersubname=$user.f
+-                      elif test ${basefile##*.} = F
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .F`
+-                       usersubname=$user.F
+-                      elif test ${basefile##*.} = f90
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .f90`
+-                       usersubname=$user.f90
+-                      elif test ${basefile##*.} = F90
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .F90`
+-                       usersubname=$user.F90
+-                      fi
++                      user=$value
+                       case $user in
+                          \/*)
+                            ;;
+                          *)
+                           user=`pwd`/$user
+-                          usersubname=`pwd`/$usersubname
+                            ;;
+                       esac
+-                      if test ! -f $usersubname
+-                      then
+-                       if test -f $usersubname.f 
+-                       then
+-                        usersubname=$usersubname.f 
+-                       elif test -f $usersubname.F 
+-                       then
+-                        usersubname=$usersubname.F
+-                       elif test -f $usersubname.f90
+-                       then
+-                        usersubname=$usersubname.f90
+-                       elif test -f $usersubname.F90
+-                       then
+-                        usersubname=$usersubname.F90
+-                       fi
+-                      fi
++					  usernoext=$user
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                     ;;
+                   esac
+ 		fi
+@@ -2274,11 +2233,12 @@
+ #
+ # user subroutine used
+ #
++# add DAMASK options for linking
++  DAMASK="-lstdc++"
+ 
+   if test "$user"
+   then
+-#    program=$user.marc
+-    program=$DIRJOB/`$BASENAME $user .f`.marc
++    program=$usernoext.marc
+     case $program in
+       \/* | \.\/*)
+         bd=
+@@ -2391,7 +2351,7 @@
+     fi
+     if test "$user"
+     then
+-     execpath=$DIRJOB/`$BASENAME $user .f`.marc
++     execpath=$usernoext.marc
+      usersub=1
+     fi
+     export execpath      
+@@ -3274,44 +3234,27 @@
+     echo
+     if test "$user"
+     then
+-        userobj=$DIRJOB/`$BASENAME $user .f`.o
+-        basefile=`$BASENAME $usersubname`
+-        if test ${basefile##*.} = f 
+-        then
+-         usersub=$DIRJOB/`$BASENAME $user .f`.F
+-         ln -sf "$user.f" "$usersub"
+-        else
+-         usersub=$usersubname
+-        fi
+-
++        userobj=$usernoext.o
+     fi
+     cat > $jid.runmarcscript << END4
+     if test "$user"
+     then
+-        if test ${basefile##*.} = f 
+-        then
+-         ln -sf "$user.f" "$usersub"
+-        fi
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTLOWMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTLOWMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-         if test ${basefile##*.} = f 
+-         then
+-          /bin/rm -f "$usersub"
+-         fi
+     fi
+ 
+ 
+@@ -3332,6 +3275,7 @@
+     $TKLIBS  \
+     $MRCLIBS     \
+     $METISLIBS \
++    $DAMASK   \
+     $SFLIB \
+     $OPENSSL_LIB \
+     $SYSLIBS  \
+@@ -3345,6 +3289,9 @@
+ 	prgsav=yes
+ fi
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3391,7 +3338,7 @@
+   fi
+ else
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes
+@@ -3557,7 +3504,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3570,21 +3517,21 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
++              $RSH $i $DIR2/tools/comp_damask_lmp $DIR2 $DIR1 $remoteuser $remoteprog
+               # check if successful, the new executable should be there
+               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
+               if test "$line"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3594,39 +3541,27 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$usernoext.o
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTLOWMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTLOWMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+ 
+@@ -3647,6 +3582,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS  \
+@@ -3688,6 +3624,9 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3781,7 +3720,7 @@
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then
+@@ -3906,7 +3845,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3919,20 +3858,20 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
++              $RSH $i $DIR2/tools/comp_damask_lmp $DIR2 $DIR1 $remoteuser $remoteprog
+               # check if successful, the new executable should be there
+               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
+               if test "$line"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3942,37 +3881,25 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$usernoext.o
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTLOWMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTLOWMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+ 
+@@ -3993,6 +3920,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS \
+@@ -4033,7 +3961,9 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
+-
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ # done if no job id given
+ if test -z "$jid"
+ then
+@@ -4152,7 +4082,7 @@
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then

install/MarcMentat/2023.2/Marc_tools/run_damask_mp.patch

@@ -0,0 +1,517 @@
+---
++++
+@@ -136,6 +136,11 @@
+ #                    is created. For job running in the background, the log  #
+ #                    file is always created. Default is "yes"                # 
+ ##############################################################################
++# remove all Mentat paths from LD_LIBRARY_PATH
++LD_LIBRARY_PATH=:$LD_LIBRARY_PATH:
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([!(:)])mentat2023.2+([!(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH#:}; LD_LIBRARY_PATH=${LD_LIBRARY_PATH%:}
+ # set DIR to the directory in which this script is
+ REALCOM="`/bin/ls -l $0 |awk '{ print $NF; }'`"
+ DIR=`dirname $REALCOM`
+@@ -302,7 +307,23 @@
+ 
+ . "$DIR/getarch"
+ 
++
++# getting user subroutine file name
++found=0
++for i in "$@"; do
++  if test $found = 1; then
++    DAMASK_USER=$i
++    found=0
++  fi
++  case $i in
++    -u* | -U*)
++      found=1
++    ;;
++  esac
++done
++# sourcing include_linux64 (needs DAMASK_USER to be set)
+ . $MARC_INCLUDE
++
+ #
+ 
+ #
+@@ -405,7 +426,7 @@
+ did=
+ vid=
+ user=
+-usersubname=
++usernoext=
+ objs=
+ qid=background
+ cpu=
+@@ -676,50 +697,19 @@
+                         esac        
+                 ;;
+ 		-u* | -U*)
+-                        user=`dirname $value`/`$BASENAME $value .f`
+-                        usersubname=$user
+-                        basefile=`$BASENAME $value`
+-                        if test ${basefile##*.} = f
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .f`
+-                         usersubname=$user.f
+-                        elif test ${basefile##*.} = F
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .F`
+-                         usersubname=$user.F
+-                        elif test ${basefile##*.} = f90
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .f90`
+-                         usersubname=$user.f90
+-                        elif test ${basefile##*.} = F90
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .F90`
+-                         usersubname=$user.F90
+-                        fi
++                        user=$value
+                         case $user in
+                            \/*)
+                              ;;
+                            *)
+                             user=`pwd`/$user
+-                            usersubname=`pwd`/$usersubname
+                              ;;
+                         esac
+-                        if test ! -f $usersubname
+-                        then
+-                         if test -f $usersubname.f 
+-                         then
+-                          usersubname=$usersubname.f 
+-                         elif test -f $usersubname.F 
+-                         then
+-                          usersubname=$usersubname.F
+-                         elif test -f $usersubname.f90
+-                         then
+-                          usersubname=$usersubname.f90
+-                         elif test -f $usersubname.F90
+-                         then
+-                          usersubname=$usersubname.F90
+-                         fi
+-                        fi
++						usernoext=$user
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+ 		;;
+ 		-obj | -OBJ)
+ 			objs="$value"
+@@ -1207,12 +1197,12 @@
+ 				fi
+ 			fi
+ 		fi
+-		if test "$usersubname"
++		if test "$user"
+ 		then
+-			if test ! -f $usersubname
++			if test ! -f $user
+ 			then
+ 		   		error="$error
+-user subroutine file $usersubname not accessible"
++user subroutine file $user not accessible"
+ 			fi
+ 		fi
+ 		if test "$objs"
+@@ -1531,7 +1521,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1564,7 +1554,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1687,7 +1677,7 @@
+                     ;;
+                   esac        
+                 fi
+-		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
++		$ECHO "User subroutine name ($user)? $ECHOTXT"
+ 		read value
+ 		if test "$value"
+ 		then
+@@ -1696,50 +1686,19 @@
+                       user=
+                     ;;
+                     *)
+-                      user=`dirname $value`/`$BASENAME $value .f`
+-                      usersubname=$user
+-                      basefile=`$BASENAME $value`
+-                      if test ${basefile##*.} = f
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .f`
+-                       usersubname=$user.f
+-                      elif test ${basefile##*.} = F
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .F`
+-                       usersubname=$user.F
+-                      elif test ${basefile##*.} = f90
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .f90`
+-                       usersubname=$user.f90
+-                      elif test ${basefile##*.} = F90
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .F90`
+-                       usersubname=$user.F90
+-                      fi
++                      user=$value
+                       case $user in
+                          \/*)
+                            ;;
+                          *)
+                           user=`pwd`/$user
+-                          usersubname=`pwd`/$usersubname
+                            ;;
+                       esac
+-                      if test ! -f $usersubname
+-                      then
+-                       if test -f $usersubname.f 
+-                       then
+-                        usersubname=$usersubname.f 
+-                       elif test -f $usersubname.F 
+-                       then
+-                        usersubname=$usersubname.F
+-                       elif test -f $usersubname.f90
+-                       then
+-                        usersubname=$usersubname.f90
+-                       elif test -f $usersubname.F90
+-                       then
+-                        usersubname=$usersubname.F90
+-                       fi
+-                      fi
++					  usernoext=$user
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                     ;;
+                   esac
+ 		fi
+@@ -2274,11 +2233,12 @@
+ #
+ # user subroutine used
+ #
++# add DAMASK options for linking
++  DAMASK="-lstdc++"
+ 
+   if test "$user"
+   then
+-#    program=$user.marc
+-    program=$DIRJOB/`$BASENAME $user .f`.marc
++    program=$usernoext.marc
+     case $program in
+       \/* | \.\/*)
+         bd=
+@@ -2391,7 +2351,7 @@
+     fi
+     if test "$user"
+     then
+-     execpath=$DIRJOB/`$BASENAME $user .f`.marc
++     execpath=$usernoext.marc
+      usersub=1
+     fi
+     export execpath      
+@@ -3274,44 +3234,27 @@
+     echo
+     if test "$user"
+     then
+-        userobj=$DIRJOB/`$BASENAME $user .f`.o
+-        basefile=`$BASENAME $usersubname`
+-        if test ${basefile##*.} = f 
+-        then
+-         usersub=$DIRJOB/`$BASENAME $user .f`.F
+-         ln -sf "$user.f" "$usersub"
+-        else
+-         usersub=$usersubname
+-        fi
+-
++        userobj=$usernoext.o
+     fi
+     cat > $jid.runmarcscript << END4
+     if test "$user"
+     then
+-        if test ${basefile##*.} = f 
+-        then
+-         ln -sf "$user.f" "$usersub"
+-        fi
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTRANMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTRANMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-         if test ${basefile##*.} = f 
+-         then
+-          /bin/rm -f "$usersub"
+-         fi
+     fi
+ 
+ 
+@@ -3332,6 +3275,7 @@
+     $TKLIBS  \
+     $MRCLIBS     \
+     $METISLIBS \
++    $DAMASK   \
+     $SFLIB \
+     $OPENSSL_LIB \
+     $SYSLIBS  \
+@@ -3345,6 +3289,9 @@
+ 	prgsav=yes
+ fi
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3391,7 +3338,7 @@
+   fi
+ else
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes
+@@ -3557,7 +3504,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3570,21 +3517,21 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
++              $RSH $i $DIR2/tools/comp_damask_mp $DIR2 $DIR1 $remoteuser $remoteprog
+               # check if successful, the new executable should be there
+               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
+               if test "$line"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3594,39 +3541,27 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$usernoext.o
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTRANMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTRANMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+ 
+@@ -3647,6 +3582,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS  \
+@@ -3688,6 +3624,9 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3781,7 +3720,7 @@
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then
+@@ -3906,7 +3845,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3919,20 +3858,20 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
++              $RSH $i $DIR2/tools/comp_damask_mp $DIR2 $DIR1 $remoteuser $remoteprog
+               # check if successful, the new executable should be there
+               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
+               if test "$line"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3942,37 +3881,25 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$usernoext.o
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTRANMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTRANMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+ 
+@@ -3993,6 +3920,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS \
+@@ -4033,7 +3961,9 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
+-
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ # done if no job id given
+ if test -z "$jid"
+ then
+@@ -4152,7 +4082,7 @@
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then

install/MarcMentat/2023.2/Mentat_bin/edit_window.patch

@@ -0,0 +1,24 @@
+---
++++
+@@ -1,18 +1,5 @@
+ #!/bin/sh
+-# This script opens a window running an editor. The default window is an
+-# xterm, and the default editor is vi. These may be customized.
++# This script opens a window running an editor.
++# The command to invoke the editor is specified during DAMASK installation
+ 
+-dir=
+-for d in /usr/bin /usr/bin/X11; do
+-  if test -x "$d/xterm"; then
+-    dir="$d"
+-    break
+-  fi
+-done
+-
+-if test -z "$dir"; then
+-  echo "$0: Could not find xterm"
+-  exit 1
+-fi
+-
+-"$dir/xterm" -T "vi $*" -n "vi $*" -e vi $*
++%EDITOR% $*

install/MarcMentat/2023.2/Mentat_bin/submit4.patch

@@ -0,0 +1,38 @@
+---
++++
+@@ -63,10 +63,10 @@
+ if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
+   slv="-iam sfm"
+ fi
+-if [ "$slv" == "marc" ]; then
++if [ "$slv" = "marc" ]; then
+   slv=""
+ fi
+-if [ "$slv" == "datfit" ]; then
++if [ "$slv" = "datfit" ]; then
+   slv="-iam datfit"
+ fi
+ 
+@@ -91,6 +91,7 @@
+       srcfile="-u $srcfile -save y"
+       ;;
+     runsaved)
++      srcfile=${srcfile%.*}".marc"
+       srcfile="-prog $srcfile"
+       ;;
+   esac
+@@ -189,12 +190,12 @@
+ unset PYTHONPATH
+ 
+ if [ "$doe_first" = "-" ]; then # submit of regular Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b y $nprocds $nprocd \
++  "${DIR}/tools/run_damask_hmp" $slv -j $job -v n -b y $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
+ else                            # submit of a DoE Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b n $nprocds $nprocd \
++  "${DIR}/tools/run_damask_hmp" $slv -j $job -v n -b n $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu

install/MarcMentat/2023.2/Mentat_bin/submit5.patch

@@ -0,0 +1,38 @@
+---
++++
+@@ -63,10 +63,10 @@
+ if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
+   slv="-iam sfm"
+ fi
+-if [ "$slv" == "marc" ]; then
++if [ "$slv" = "marc" ]; then
+   slv=""
+ fi
+-if [ "$slv" == "datfit" ]; then
++if [ "$slv" = "datfit" ]; then
+   slv="-iam datfit"
+ fi
+ 
+@@ -91,6 +91,7 @@
+       srcfile="-u $srcfile -save y"
+       ;;
+     runsaved)
++      srcfile=${srcfile%.*}".marc"
+       srcfile="-prog $srcfile"
+       ;;
+   esac
+@@ -189,12 +190,12 @@
+ unset PYTHONPATH
+ 
+ if [ "$doe_first" = "-" ]; then # submit of regular Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b y $nprocds $nprocd \
++  "${DIR}/tools/run_damask_mp" $slv -j $job -v n -b y $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
+ else                            # submit of a DoE Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b n $nprocds $nprocd \
++  "${DIR}/tools/run_damask_mp" $slv -j $job -v n -b n $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu

install/MarcMentat/2023.2/Mentat_bin/submit6.patch

@@ -0,0 +1,38 @@
+---
++++
+@@ -63,10 +63,10 @@
+ if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
+   slv="-iam sfm"
+ fi
+-if [ "$slv" == "marc" ]; then
++if [ "$slv" = "marc" ]; then
+   slv=""
+ fi
+-if [ "$slv" == "datfit" ]; then
++if [ "$slv" = "datfit" ]; then
+   slv="-iam datfit"
+ fi
+ 
+@@ -91,6 +91,7 @@
+       srcfile="-u $srcfile -save y"
+       ;;
+     runsaved)
++      srcfile=${srcfile%.*}".marc"
+       srcfile="-prog $srcfile"
+       ;;
+   esac
+@@ -189,12 +190,12 @@
+ unset PYTHONPATH
+ 
+ if [ "$doe_first" = "-" ]; then # submit of regular Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b y $nprocds $nprocd \
++  "${DIR}/tools/run_damask_lmp" $slv -j $job -v n -b y $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
+ else                            # submit of a DoE Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b n $nprocds $nprocd \
++  "${DIR}/tools/run_damask_lmp" $slv -j $job -v n -b n $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu

install/MarcMentat/2023.2/Mentat_menus/job_run.ms.patch

@@ -0,0 +1,158 @@
+---
++++
+@@ -362,11 +362,18 @@
+       }
+       button {
+        position +25 =
+-       size 25 4
++       size 18 4
+        text "ADVANCED JOB SUBMISSION"
+        help "job_run#Job Submission And Control"
+        popmenu job_submit_adv_pm
+       }
++      button {
++       position +18 =
++       size 7 4
++       text "DAMASK"
++       help "damask_run#Job Submission And Control"
++       popmenu damask
++      }
+       button {
+        position 0 +4
+        size 16 4
+@@ -1307,6 +1314,135 @@
+ }
+ 
+ 
++#--------------------------------------------------------------------------------------------------
++popmenu damask {
++
++#ifdef QT_MENTAT
++ text "DAMASK.MPIE.DE"
++#endif
++
++ group {
++#ifndef QT_MENTAT
++  label {
++   position 0 0
++   size 50 4
++   text "DAMASK.MPIE.DE"
++  }
++#endif
++
++  label {
++   position 1 6
++   size 13   6
++   text "Optimzation"
++   border_width 1
++   border_color black
++  }
++
++  label {
++   position +13 =
++   size 20 6
++   text "write Input"
++   border_width 1
++   border_color black
++  }
++
++  label {
++   position +18 =
++   size 30 6
++   text "do not write Inp."
++   border_width 1
++   border_color black
++  }
++
++  label {
++   position -32 +6
++   size 12 6
++   text "O3 / OpenMP"
++   border_width 1
++   border_color black
++  }
++
++  popdown {
++   position +12 =
++   size 20 6
++   text "Submit"
++   command "*submit_job 4 *monitor_job"
++  }
++
++  popdown {
++   position +20 =
++   size 20 6
++   text "Execute"
++   command "*execute_job 4 *monitor_job"
++  }
++
++  label {
++   position -32 +6
++   size 12 6
++   text "O1 / OpenMP"
++   border_width 1
++   border_color black
++  }
++
++  popdown {
++   position +12 =
++   size 20 6
++   text "Submit"
++   command "*submit_job 5 *monitor_job"
++  }
++
++  popdown {
++   position +20 =
++   size 20 6
++   text "Execute"
++   command "*execute_job 5 *monitor_job"
++  }
++
++  label {
++   position -32 +6
++   size 12 6
++   text "O0 / OpenMP"
++   border_width 1
++   border_color black
++  }
++
++  popdown {
++   position +12 =
++   size 20 6
++   text "Submit"
++   command "*submit_job 6 *monitor_job"
++  }
++
++  popdown {
++   position +20 =
++   size 20 6
++   text "Execute"
++   command "*execute_job 6 *monitor_job"
++  }
++
++  popdown {
++   position 19 +8
++   size 12 8
++   text "CANCEL"
++  }
++}
++
++ window {
++  parent mentat
++  origin 38 8
++#ifdef DCOM
++  size 50 100
++#else
++  size 50 94
++#endif
++  background_color body
++  border_width 1
++  border_color border
++  buffering single
++ }
++ mode permanent
++}
++
+ #--------------------------------------------------------------------------------------------------
+ popmenu job_exit_msg_pm {
+ 

install/MarcMentat/2023.3/Marc_tools/comp_damask_hmp.patch

@@ -0,0 +1,49 @@
+---
++++
+@@ -6,18 +6,27 @@
+ DIR=$1
+ user=$3
+ program=$4
++usernoext=$user
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
++
++# add BLAS options for linking
++  BLAS="%BLAS%"
++
+ . $DIR/tools/include
+ DIRJOB=$2
+ cd $DIRJOB
+-echo "Compiling and linking user subroutine $user.f on host `hostname`"
++echo "Compiling and linking user subroutine $user on host `hostname`"
+ echo "program: $program"
+-        $FORTRAN $user.f || \
++        $DFORTHIGHMP $user || \
+ 		{
+-		echo "$0: compile failed for $user.f"
++		echo "$0: compile failed for $user"
+ 		exit 1
+ 		}
+         /bin/rm $program 2>/dev/null
+-        userobj=$user.o
++        userobj=$usernoext.o
+ 
+ 
+     $LOAD ${program}  $DIR/lib/main.o\
+@@ -33,9 +42,13 @@
+     $TKLIBS \
+     $MRCLIBS \
+     $METISLIBS \
++    $BLAS   \
+     $SYSLIBS          || \
+     {
+-    echo "$0: link failed for $user.o on host `hostname`"
++    echo "$0: link failed for $usernoext.o on host `hostname`"
+     exit 1
+     }
+     /bin/rm $userobj
++	/bin/rm $DIRJOB/*.mod
++	/bin/rm $DIRJOB/*.smod
++   /bin/rm $DIRJOB/*_genmod.f90

install/MarcMentat/2023.3/Marc_tools/comp_damask_lmp.patch

@@ -0,0 +1,49 @@
+---
++++
+@@ -6,18 +6,27 @@
+ DIR=$1
+ user=$3
+ program=$4
++usernoext=$user
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
++
++# add BLAS options for linking
++  BLAS="%BLAS%"
++
+ . $DIR/tools/include
+ DIRJOB=$2
+ cd $DIRJOB
+-echo "Compiling and linking user subroutine $user.f on host `hostname`"
++echo "Compiling and linking user subroutine $user on host `hostname`"
+ echo "program: $program"
+-        $FORTRAN $user.f || \
++        $DFORTRANLOWMP $user || \
+ 		{
+-		echo "$0: compile failed for $user.f"
++		echo "$0: compile failed for $user"
+ 		exit 1
+ 		}
+         /bin/rm $program 2>/dev/null
+-        userobj=$user.o
++        userobj=$usernoext.o
+ 
+ 
+     $LOAD ${program}  $DIR/lib/main.o\
+@@ -33,9 +42,13 @@
+     $TKLIBS \
+     $MRCLIBS \
+     $METISLIBS \
++    $BLAS   \
+     $SYSLIBS          || \
+     {
+-    echo "$0: link failed for $user.o on host `hostname`"
++    echo "$0: link failed for $usernoext.o on host `hostname`"
+     exit 1
+     }
+     /bin/rm $userobj
++	/bin/rm $DIRJOB/*.mod
++	/bin/rm $DIRJOB/*.smod
++   /bin/rm $DIRJOB/*_genmod.f90

install/MarcMentat/2023.3/Marc_tools/comp_damask_mp.patch

@@ -0,0 +1,49 @@
+---
++++
+@@ -6,18 +6,27 @@
+ DIR=$1
+ user=$3
+ program=$4
++usernoext=$user
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
++
++# add BLAS options for linking
++  BLAS="%BLAS%"
++
+ . $DIR/tools/include
+ DIRJOB=$2
+ cd $DIRJOB
+-echo "Compiling and linking user subroutine $user.f on host `hostname`"
++echo "Compiling and linking user subroutine $user on host `hostname`"
+ echo "program: $program"
+-        $FORTRAN $user.f || \
++        $DFORTRANMP $user || \
+ 		{
+-		echo "$0: compile failed for $user.f"
++		echo "$0: compile failed for $user"
+ 		exit 1
+ 		}
+         /bin/rm $program 2>/dev/null
+-        userobj=$user.o
++        userobj=$usernoext.o
+ 
+ 
+     $LOAD ${program}  $DIR/lib/main.o\
+@@ -33,9 +42,13 @@
+     $TKLIBS \
+     $MRCLIBS \
+     $METISLIBS \
++    $BLAS   \
+     $SYSLIBS          || \
+     {
+-    echo "$0: link failed for $user.o on host `hostname`"
++    echo "$0: link failed for $usernoext.o on host `hostname`"
+     exit 1
+     }
+     /bin/rm $userobj
++	/bin/rm $DIRJOB/*.mod
++	/bin/rm $DIRJOB/*.smod
++   /bin/rm $DIRJOB/*_genmod.f90

install/MarcMentat/2023.3/Marc_tools/include_linux64.patch

@@ -0,0 +1,75 @@
+---
++++
+@@ -172,6 +178,15 @@
+  MARC_COSIM_LIB="$MSCCOSIM_HOME/CoSim$MSCCOSIM_VERSION/Dcosim$MSCCOSIM_VERSION/lib"
+ fi
+
++# DAMASK uses the HDF5 compiler wrapper around the Intel compiler
++H5FC=$(h5fc -shlib -show)
++if [[ "$H5FC" == *"$dir is"* ]]; then
++  H5FC=$(echo $(echo "$H5FC" | tail -n1) | sed -e "s/\-shlib/-fPIC -qopenmp/g")
++  H5FC=${H5FC%-lmpifort*}
++fi
++HDF5_LIB=${H5FC//*ifort/}
++FCOMP="$H5FC"
++
+ # AEM
+ if test "$MARCDLLOUTDIR" = ""; then
+  DLLOUTDIR="$MARC_LIB"
+@@ -599,7 +609,7 @@
+ PROFILE=" $PROFILE -pg"
+ fi
+
+-FORT_OPT="-c -assume byterecl -safe-cray-ptr -mp1 -WB -fp-model source"
++FORT_OPT="-c -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name  -safe-cray-ptr -mp1 -WB -fp-model source"
+ if test "$MTHREAD" = "OPENMP"
+ then
+   FORT_OPT=" $FORT_OPT -qopenmp"
+@@ -612,7 +621,7 @@
+   FORT_OPT=" $FORT_OPT -save -zero"
+ fi
+ if test "$MARCHDF_HDF" = "HDF"; then
+-  FORT_OPT="$FORT_OPT -DMARCHDF_HDF=$MARCHDF_HDF $HDF_INCLUDE"
++  FORT_OPT="$FORT_OPT -DMARCHDF=$MARCHDF_HDF"
+ fi
+
+ FORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+@@ -626,6 +635,29 @@
+ #  for compiling free form f90 files. high opt, integer(4)
+ FORTF90="$FCOMP -c -O3"
+
++# determine DAMASK version
++if test -n "$DAMASK_USER"; then
++  DAMASKROOT=`dirname $DAMASK_USER`/../..
++  read DAMASKVERSION < $DAMASKROOT/VERSION
++  DAMASKVERSION="'"$DAMASKVERSION"'"
++else
++  DAMASKVERSION="'N/A'"
++fi
++
++# DAMASK compiler calls
++DFORTLOWMP="$FCOMP -c -O0 -qno-offload -implicitnone -stand f18 -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=2023.3 -DDAMASKVERSION=$DAMASKVERSION \
++ -qopenmp -qopenmp-threadprivate=compat\
++  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
++DFORTRANMP="$FCOMP -c -O1 -qno-offload -implicitnone -stand f18 -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=2023.3 -DDAMASKVERSION=$DAMASKVERSION \
++ -qopenmp -qopenmp-threadprivate=compat\
++  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
++DFORTHIGHMP="$FCOMP -c -O3 -qno-offload -implicitnone -stand f18 -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=2023.3 -DDAMASKVERSION=$DAMASKVERSION \
++ -qopenmp -qopenmp-threadprivate=compat\
++  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
++
+ if test "$MARCDEBUG" = "ON"
+ then
+   FORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
+@@ -783,7 +815,7 @@
+
+ SOLVERLIBS="${BCSSOLVERLIBS} ${VKISOLVERLIBS} ${CASISOLVERLIBS} ${MF2SOLVERLIBS} \
+   -L$MARC_MKL \
+-  $MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/libkdtree2.a $MARC_LIB/libtetmeshinterface.a   $MARC_LIB/libcaefatigueinterface.a -L$MARC_LIB -lmkl_blacs_intelmpi_ilp64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -liomp5 -ltetmesh -ltetadapt -lmeshgems -lmg-tetra -lmeshgems_stubs -lCATMshMesherCore -lCATMshCVMforCSM -lmg-hybrid -lmg-cadsurf -lmg-hexa $HDF_LIBS $SOLVER2LIBS $RTREE_LIB/librtree_lib.a $SFGEO_LIB/libgeo_lib.a"
++    $MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/libkdtree2.a $MARC_LIB/libtetmeshinterface.a   $MARC_LIB/libcaefatigueinterface.a -L$MARC_LIB -lmkl_blacs_intelmpi_ilp64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -liomp5 -ltetmesh -ltetadapt -lmeshgems -lmg-tetra -lmeshgems_stubs -lCATMshMesherCore -lCATMshCVMforCSM -lmg-hybrid -lmg-cadsurf -lmg-hexa $HDF5_LIB $SOLVER2LIBS $RTREE_LIB/librtree_lib.a $SFGEO_LIB/libgeo_lib.a"
+
+ SOLVERLIBS_DLL=${SOLVERLIBS}
+ if test "$AEM_DLL" -eq 1

install/MarcMentat/2023.3/Marc_tools/run_damask_hmp.patch

@@ -0,0 +1,477 @@
+---
++++
+@@ -136,6 +136,11 @@
+ #                    is created. For job running in the background, the log  #
+ #                    file is always created. Default is "yes"                # 
+ ##############################################################################
++# remove all Mentat paths from LD_LIBRARY_PATH
++LD_LIBRARY_PATH=:$LD_LIBRARY_PATH:
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([!(:)])mentat2023.3+([!(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH#:}; LD_LIBRARY_PATH=${LD_LIBRARY_PATH%:}
+ # set DIR to the directory in which this script is
+ REALCOM="`/bin/ls -l $0 |awk '{ print $NF; }'`"
+ DIR=`dirname $REALCOM`
+@@ -303,7 +308,23 @@
+ 
+ . "$DIR/getarch"
+ 
++
++# getting user subroutine file name
++found=0
++for i in "$@"; do
++  if test $found = 1; then
++    DAMASK_USER=$i
++    found=0
++  fi
++  case $i in
++    -u* | -U*)
++      found=1
++    ;;
++  esac
++done
++# sourcing include_linux64 (needs DAMASK_USER to be set)
+ . $MARC_INCLUDE
++
+ #
+ 
+ #
+@@ -406,7 +427,7 @@
+ did=
+ vid=
+ user=
+-usersubname=
++usernoext=
+ objs=
+ qid=background
+ cpu=
+@@ -677,50 +698,19 @@
+                         esac        
+                 ;;
+ 		-u* | -U*)
+-                        user=`dirname $value`/`$BASENAME $value .f`
+-                        usersubname=$user
+-                        basefile=`$BASENAME $value`
+-                        if test ${basefile##*.} = f
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .f`
+-                         usersubname=$user.f
+-                        elif test ${basefile##*.} = F
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .F`
+-                         usersubname=$user.F
+-                        elif test ${basefile##*.} = f90
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .f90`
+-                         usersubname=$user.f90
+-                        elif test ${basefile##*.} = F90
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .F90`
+-                         usersubname=$user.F90
+-                        fi
++                        user=$value
+                         case $user in
+                            \/*)
+                              ;;
+                            *)
+                             user=`pwd`/$user
+-                            usersubname=`pwd`/$usersubname
+                              ;;
+                         esac
+-                        if test ! -f $usersubname
+-                        then
+-                         if test -f $usersubname.f 
+-                         then
+-                          usersubname=$usersubname.f 
+-                         elif test -f $usersubname.F 
+-                         then
+-                          usersubname=$usersubname.F
+-                         elif test -f $usersubname.f90
+-                         then
+-                          usersubname=$usersubname.f90
+-                         elif test -f $usersubname.F90
+-                         then
+-                          usersubname=$usersubname.F90
+-                         fi
+-                        fi
++						usernoext=$user
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+ 		;;
+ 		-obj | -OBJ)
+ 			objs="$value"
+@@ -1208,12 +1198,12 @@
+ 				fi
+ 			fi
+ 		fi
+-		if test "$usersubname"
++		if test "$user"
+ 		then
+-			if test ! -f $usersubname
++			if test ! -f $user
+ 			then
+ 		   		error="$error
+-user subroutine file $usersubname not accessible"
++user subroutine file $user not accessible"
+ 			fi
+ 		fi
+ 		if test "$objs"
+@@ -1532,7 +1522,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1565,7 +1555,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1688,7 +1678,7 @@
+                     ;;
+                   esac        
+                 fi
+-		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
++		$ECHO "User subroutine name ($user)? $ECHOTXT"
+ 		read value
+ 		if test "$value"
+ 		then
+@@ -1697,50 +1687,19 @@
+                       user=
+                     ;;
+                     *)
+-                      user=`dirname $value`/`$BASENAME $value .f`
+-                      usersubname=$user
+-                      basefile=`$BASENAME $value`
+-                      if test ${basefile##*.} = f
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .f`
+-                       usersubname=$user.f
+-                      elif test ${basefile##*.} = F
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .F`
+-                       usersubname=$user.F
+-                      elif test ${basefile##*.} = f90
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .f90`
+-                       usersubname=$user.f90
+-                      elif test ${basefile##*.} = F90
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .F90`
+-                       usersubname=$user.F90
+-                      fi
++                      user=$value
+                       case $user in
+                          \/*)
+                            ;;
+                          *)
+                           user=`pwd`/$user
+-                          usersubname=`pwd`/$usersubname
+                            ;;
+                       esac
+-                      if test ! -f $usersubname
+-                      then
+-                       if test -f $usersubname.f 
+-                       then
+-                        usersubname=$usersubname.f 
+-                       elif test -f $usersubname.F 
+-                       then
+-                        usersubname=$usersubname.F
+-                       elif test -f $usersubname.f90
+-                       then
+-                        usersubname=$usersubname.f90
+-                       elif test -f $usersubname.F90
+-                       then
+-                        usersubname=$usersubname.F90
+-                       fi
+-                      fi
++					  usernoext=$user
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                     ;;
+                   esac
+ 		fi
+@@ -2275,11 +2234,12 @@
+ #
+ # user subroutine used
+ #
++# add DAMASK options for linking
++  DAMASK="-lstdc++"
+ 
+   if test "$user"
+   then
+-#    program=$user.marc
+-    program=$DIRJOB/`$BASENAME $user .f`.marc
++    program=$usernoext.marc
+     case $program in
+       \/* | \.\/*)
+         bd=
+@@ -2392,7 +2352,7 @@
+     fi
+     if test "$user"
+     then
+-     execpath=$DIRJOB/`$BASENAME $user .f`.marc
++     execpath=$usernoext.marc
+      usersub=1
+     fi
+     export execpath      
+@@ -3275,33 +3235,16 @@
+     echo
+     if test "$user"
+     then
+-        userobj=$DIRJOB/`$BASENAME $user .f`.o
+-        basefile=`$BASENAME $usersubname`
+-        if test ${basefile##*.} = f 
+-        then
+-         usersub=$DIRJOB/`$BASENAME $user .f`.F
+-         ln -sf "$user.f" "$usersub"
+-        else
+-         usersub=$usersubname
+-        fi
+-
++        userobj=$usernoext.o
+     fi
+     cat > $jid.runmarcscript << END4
+     if test "$user"
+     then
+-        if test ${basefile##*.} = f 
+-        then
+-         ln -sf "$user.f" "$usersub"
+-        fi
+-        $FORTRAN $usersub -o $userobj || \
++        $DFORTHIGHMP $user -o $userobj || \
+             {
+-            echo "$0: compile failed for $usersubname"
++            echo "$0: compile failed for $user"
+             exit 1
+             }
+         /bin/rm $program 2>/dev/null
+-        if test ${basefile##*.} = f 
+-        then
+-         /bin/rm -f "$usersub"
+-        fi
+     fi
+ 
+@@ -3323,6 +3266,7 @@
+     $TKLIBS  \
+     $MRCLIBS     \
+     $METISLIBS \
++    $DAMASK   \
+     $SFLIB \
+     $OPENSSL_LIB \
+     $SYSLIBS  \
+@@ -3336,6 +3280,9 @@
+ 	prgsav=yes
+ fi
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3383,7 +3330,7 @@
+   fi
+ else
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes
+@@ -3549,7 +3496,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3562,21 +3509,21 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
++              $RSH $i $DIR2/tools/comp_damask_hmp $DIR2 $DIR1 $remoteuser $remoteprog
+               # check if successful, the new executable should be there
+               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
+               if test "$line"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $usersubname on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3586,27 +3533,15 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$usernoext.o
+-    $FORTRAN $usersub -o $userobj || \
++    $DFORTHIGHMP $user -o $userobj || \
+         {
+-        echo "$0: compile failed for $usersubname"
++        echo "$0: compile failed for $user"
+         echo "         $PRODUCT Exit number 3"
+         exit 1
+         }
+     /bin/rm $program 2>/dev/null
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+@@ -3628,6 +3563,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS  \
+@@ -3669,6 +3605,9 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3763,7 +3702,7 @@
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then
+@@ -3888,7 +3827,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3901,20 +3840,20 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
++              $RSH $i $DIR2/tools/comp_damask_hmp $DIR2 $DIR1 $remoteuser $remoteprog
+               # check if successful, the new executable should be there
+               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
+               if test "$line"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $usersubname on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3924,26 +3863,14 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$usernoext.o
+-    $FORTRAN $usersub -o $userobj || \
++    $DFORTHIGHMP $user -o $userobj || \
+         {
+-        echo "$0: compile failed for $usersubname"
++        echo "$0: compile failed for $user"
+         exit 1
+         }
+     /bin/rm $program 2>/dev/null
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+@@ -3965,6 +3892,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS \
+@@ -4005,7 +3933,9 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
+-
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ # done if no job id given
+ if test -z "$jid"
+ then
+@@ -4125,7 +4055,7 @@
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then

install/MarcMentat/2023.3/Marc_tools/run_damask_lmp.patch

@@ -0,0 +1,477 @@
+---
++++
+@@ -136,6 +136,11 @@
+ #                    is created. For job running in the background, the log  #
+ #                    file is always created. Default is "yes"                # 
+ ##############################################################################
++# remove all Mentat paths from LD_LIBRARY_PATH
++LD_LIBRARY_PATH=:$LD_LIBRARY_PATH:
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([!(:)])mentat2023.3+([!(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH#:}; LD_LIBRARY_PATH=${LD_LIBRARY_PATH%:}
+ # set DIR to the directory in which this script is
+ REALCOM="`/bin/ls -l $0 |awk '{ print $NF; }'`"
+ DIR=`dirname $REALCOM`
+@@ -303,7 +308,23 @@
+ 
+ . "$DIR/getarch"
+ 
++
++# getting user subroutine file name
++found=0
++for i in "$@"; do
++  if test $found = 1; then
++    DAMASK_USER=$i
++    found=0
++  fi
++  case $i in
++    -u* | -U*)
++      found=1
++    ;;
++  esac
++done
++# sourcing include_linux64 (needs DAMASK_USER to be set)
+ . $MARC_INCLUDE
++
+ #
+ 
+ #
+@@ -406,7 +427,7 @@
+ did=
+ vid=
+ user=
+-usersubname=
++usernoext=
+ objs=
+ qid=background
+ cpu=
+@@ -677,50 +698,19 @@
+                         esac        
+                 ;;
+ 		-u* | -U*)
+-                        user=`dirname $value`/`$BASENAME $value .f`
+-                        usersubname=$user
+-                        basefile=`$BASENAME $value`
+-                        if test ${basefile##*.} = f
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .f`
+-                         usersubname=$user.f
+-                        elif test ${basefile##*.} = F
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .F`
+-                         usersubname=$user.F
+-                        elif test ${basefile##*.} = f90
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .f90`
+-                         usersubname=$user.f90
+-                        elif test ${basefile##*.} = F90
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .F90`
+-                         usersubname=$user.F90
+-                        fi
++                        user=$value
+                         case $user in
+                            \/*)
+                              ;;
+                            *)
+                             user=`pwd`/$user
+-                            usersubname=`pwd`/$usersubname
+                              ;;
+                         esac
+-                        if test ! -f $usersubname
+-                        then
+-                         if test -f $usersubname.f 
+-                         then
+-                          usersubname=$usersubname.f 
+-                         elif test -f $usersubname.F 
+-                         then
+-                          usersubname=$usersubname.F
+-                         elif test -f $usersubname.f90
+-                         then
+-                          usersubname=$usersubname.f90
+-                         elif test -f $usersubname.F90
+-                         then
+-                          usersubname=$usersubname.F90
+-                         fi
+-                        fi
++						usernoext=$user
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+ 		;;
+ 		-obj | -OBJ)
+ 			objs="$value"
+@@ -1208,12 +1198,12 @@
+ 				fi
+ 			fi
+ 		fi
+-		if test "$usersubname"
++		if test "$user"
+ 		then
+-			if test ! -f $usersubname
++			if test ! -f $user
+ 			then
+ 		   		error="$error
+-user subroutine file $usersubname not accessible"
++user subroutine file $user not accessible"
+ 			fi
+ 		fi
+ 		if test "$objs"
+@@ -1532,7 +1522,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1565,7 +1555,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1688,7 +1678,7 @@
+                     ;;
+                   esac        
+                 fi
+-		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
++		$ECHO "User subroutine name ($user)? $ECHOTXT"
+ 		read value
+ 		if test "$value"
+ 		then
+@@ -1697,50 +1687,19 @@
+                       user=
+                     ;;
+                     *)
+-                      user=`dirname $value`/`$BASENAME $value .f`
+-                      usersubname=$user
+-                      basefile=`$BASENAME $value`
+-                      if test ${basefile##*.} = f
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .f`
+-                       usersubname=$user.f
+-                      elif test ${basefile##*.} = F
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .F`
+-                       usersubname=$user.F
+-                      elif test ${basefile##*.} = f90
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .f90`
+-                       usersubname=$user.f90
+-                      elif test ${basefile##*.} = F90
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .F90`
+-                       usersubname=$user.F90
+-                      fi
++                      user=$value
+                       case $user in
+                          \/*)
+                            ;;
+                          *)
+                           user=`pwd`/$user
+-                          usersubname=`pwd`/$usersubname
+                            ;;
+                       esac
+-                      if test ! -f $usersubname
+-                      then
+-                       if test -f $usersubname.f 
+-                       then
+-                        usersubname=$usersubname.f 
+-                       elif test -f $usersubname.F 
+-                       then
+-                        usersubname=$usersubname.F
+-                       elif test -f $usersubname.f90
+-                       then
+-                        usersubname=$usersubname.f90
+-                       elif test -f $usersubname.F90
+-                       then
+-                        usersubname=$usersubname.F90
+-                       fi
+-                      fi
++					  usernoext=$user
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                     ;;
+                   esac
+ 		fi
+@@ -2275,11 +2234,12 @@
+ #
+ # user subroutine used
+ #
++# add DAMASK options for linking
++  DAMASK="-lstdc++"
+ 
+   if test "$user"
+   then
+-#    program=$user.marc
+-    program=$DIRJOB/`$BASENAME $user .f`.marc
++    program=$usernoext.marc
+     case $program in
+       \/* | \.\/*)
+         bd=
+@@ -2392,7 +2352,7 @@
+     fi
+     if test "$user"
+     then
+-     execpath=$DIRJOB/`$BASENAME $user .f`.marc
++     execpath=$usernoext.marc
+      usersub=1
+     fi
+     export execpath      
+@@ -3275,33 +3235,16 @@
+     echo
+     if test "$user"
+     then
+-        userobj=$DIRJOB/`$BASENAME $user .f`.o
+-        basefile=`$BASENAME $usersubname`
+-        if test ${basefile##*.} = f 
+-        then
+-         usersub=$DIRJOB/`$BASENAME $user .f`.F
+-         ln -sf "$user.f" "$usersub"
+-        else
+-         usersub=$usersubname
+-        fi
+-
++        userobj=$usernoext.o
+     fi
+     cat > $jid.runmarcscript << END4
+     if test "$user"
+     then
+-        if test ${basefile##*.} = f 
+-        then
+-         ln -sf "$user.f" "$usersub"
+-        fi
+-        $FORTRAN $usersub -o $userobj || \
++        $DFORTLOWMP $user -o $userobj || \
+             {
+-            echo "$0: compile failed for $usersubname"
++            echo "$0: compile failed for $user"
+             exit 1
+             }
+         /bin/rm $program 2>/dev/null
+-        if test ${basefile##*.} = f 
+-        then
+-         /bin/rm -f "$usersub"
+-        fi
+     fi
+ 
+@@ -3323,6 +3266,7 @@
+     $TKLIBS  \
+     $MRCLIBS     \
+     $METISLIBS \
++    $DAMASK   \
+     $SFLIB \
+     $OPENSSL_LIB \
+     $SYSLIBS  \
+@@ -3336,6 +3280,9 @@
+ 	prgsav=yes
+ fi
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3383,7 +3330,7 @@
+   fi
+ else
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes
+@@ -3549,7 +3496,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3562,21 +3509,21 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
++              $RSH $i $DIR2/tools/comp_damask_lmp $DIR2 $DIR1 $remoteuser $remoteprog
+               # check if successful, the new executable should be there
+               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
+               if test "$line"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $usersubname on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3586,27 +3533,15 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$usernoext.o
+-    $FORTRAN $usersub -o $userobj || \
++    $DFORTLOWMP $user -o $userobj || \
+         {
+-        echo "$0: compile failed for $usersubname"
++        echo "$0: compile failed for $user"
+         echo "         $PRODUCT Exit number 3"
+         exit 1
+         }
+     /bin/rm $program 2>/dev/null
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+@@ -3628,6 +3563,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS  \
+@@ -3669,6 +3605,9 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3763,7 +3702,7 @@
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then
+@@ -3888,7 +3827,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3901,20 +3840,20 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
++              $RSH $i $DIR2/tools/comp_damask_lmp $DIR2 $DIR1 $remoteuser $remoteprog
+               # check if successful, the new executable should be there
+               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
+               if test "$line"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $usersubname on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3924,26 +3863,14 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$usernoext.o
+-    $FORTRAN $usersub -o $userobj || \
++    $DFORTLOWMP $user -o $userobj || \
+         {
+-        echo "$0: compile failed for $usersubname"
++        echo "$0: compile failed for $user"
+         exit 1
+         }
+     /bin/rm $program 2>/dev/null
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+@@ -3965,6 +3892,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS \
+@@ -4005,7 +3933,9 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
+-
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ # done if no job id given
+ if test -z "$jid"
+ then
+@@ -4125,7 +4055,7 @@
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then

install/MarcMentat/2023.3/Marc_tools/run_damask_mp.patch

@@ -0,0 +1,477 @@
+---
++++
+@@ -136,6 +136,11 @@
+ #                    is created. For job running in the background, the log  #
+ #                    file is always created. Default is "yes"                # 
+ ##############################################################################
++# remove all Mentat paths from LD_LIBRARY_PATH
++LD_LIBRARY_PATH=:$LD_LIBRARY_PATH:
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([!(:)])mentat2023.3+([!(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH#:}; LD_LIBRARY_PATH=${LD_LIBRARY_PATH%:}
+ # set DIR to the directory in which this script is
+ REALCOM="`/bin/ls -l $0 |awk '{ print $NF; }'`"
+ DIR=`dirname $REALCOM`
+@@ -303,7 +308,23 @@
+ 
+ . "$DIR/getarch"
+ 
++
++# getting user subroutine file name
++found=0
++for i in "$@"; do
++  if test $found = 1; then
++    DAMASK_USER=$i
++    found=0
++  fi
++  case $i in
++    -u* | -U*)
++      found=1
++    ;;
++  esac
++done
++# sourcing include_linux64 (needs DAMASK_USER to be set)
+ . $MARC_INCLUDE
++
+ #
+ 
+ #
+@@ -406,7 +427,7 @@
+ did=
+ vid=
+ user=
+-usersubname=
++usernoext=
+ objs=
+ qid=background
+ cpu=
+@@ -677,50 +698,19 @@
+                         esac        
+                 ;;
+ 		-u* | -U*)
+-                        user=`dirname $value`/`$BASENAME $value .f`
+-                        usersubname=$user
+-                        basefile=`$BASENAME $value`
+-                        if test ${basefile##*.} = f
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .f`
+-                         usersubname=$user.f
+-                        elif test ${basefile##*.} = F
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .F`
+-                         usersubname=$user.F
+-                        elif test ${basefile##*.} = f90
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .f90`
+-                         usersubname=$user.f90
+-                        elif test ${basefile##*.} = F90
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .F90`
+-                         usersubname=$user.F90
+-                        fi
++                        user=$value
+                         case $user in
+                            \/*)
+                              ;;
+                            *)
+                             user=`pwd`/$user
+-                            usersubname=`pwd`/$usersubname
+                              ;;
+                         esac
+-                        if test ! -f $usersubname
+-                        then
+-                         if test -f $usersubname.f 
+-                         then
+-                          usersubname=$usersubname.f 
+-                         elif test -f $usersubname.F 
+-                         then
+-                          usersubname=$usersubname.F
+-                         elif test -f $usersubname.f90
+-                         then
+-                          usersubname=$usersubname.f90
+-                         elif test -f $usersubname.F90
+-                         then
+-                          usersubname=$usersubname.F90
+-                         fi
+-                        fi
++						usernoext=$user
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+ 		;;
+ 		-obj | -OBJ)
+ 			objs="$value"
+@@ -1208,12 +1198,12 @@
+ 				fi
+ 			fi
+ 		fi
+-		if test "$usersubname"
++		if test "$user"
+ 		then
+-			if test ! -f $usersubname
++			if test ! -f $user
+ 			then
+ 		   		error="$error
+-user subroutine file $usersubname not accessible"
++user subroutine file $user not accessible"
+ 			fi
+ 		fi
+ 		if test "$objs"
+@@ -1532,7 +1522,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1565,7 +1555,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1688,7 +1678,7 @@
+                     ;;
+                   esac        
+                 fi
+-		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
++		$ECHO "User subroutine name ($user)? $ECHOTXT"
+ 		read value
+ 		if test "$value"
+ 		then
+@@ -1697,50 +1687,19 @@
+                       user=
+                     ;;
+                     *)
+-                      user=`dirname $value`/`$BASENAME $value .f`
+-                      usersubname=$user
+-                      basefile=`$BASENAME $value`
+-                      if test ${basefile##*.} = f
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .f`
+-                       usersubname=$user.f
+-                      elif test ${basefile##*.} = F
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .F`
+-                       usersubname=$user.F
+-                      elif test ${basefile##*.} = f90
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .f90`
+-                       usersubname=$user.f90
+-                      elif test ${basefile##*.} = F90
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .F90`
+-                       usersubname=$user.F90
+-                      fi
++                      user=$value
+                       case $user in
+                          \/*)
+                            ;;
+                          *)
+                           user=`pwd`/$user
+-                          usersubname=`pwd`/$usersubname
+                            ;;
+                       esac
+-                      if test ! -f $usersubname
+-                      then
+-                       if test -f $usersubname.f 
+-                       then
+-                        usersubname=$usersubname.f 
+-                       elif test -f $usersubname.F 
+-                       then
+-                        usersubname=$usersubname.F
+-                       elif test -f $usersubname.f90
+-                       then
+-                        usersubname=$usersubname.f90
+-                       elif test -f $usersubname.F90
+-                       then
+-                        usersubname=$usersubname.F90
+-                       fi
+-                      fi
++					  usernoext=$user
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                     ;;
+                   esac
+ 		fi
+@@ -2275,11 +2234,12 @@
+ #
+ # user subroutine used
+ #
++# add DAMASK options for linking
++  DAMASK="-lstdc++"
+ 
+   if test "$user"
+   then
+-#    program=$user.marc
+-    program=$DIRJOB/`$BASENAME $user .f`.marc
++    program=$usernoext.marc
+     case $program in
+       \/* | \.\/*)
+         bd=
+@@ -2392,7 +2352,7 @@
+     fi
+     if test "$user"
+     then
+-     execpath=$DIRJOB/`$BASENAME $user .f`.marc
++     execpath=$usernoext.marc
+      usersub=1
+     fi
+     export execpath      
+@@ -3275,33 +3235,16 @@
+     echo
+     if test "$user"
+     then
+-        userobj=$DIRJOB/`$BASENAME $user .f`.o
+-        basefile=`$BASENAME $usersubname`
+-        if test ${basefile##*.} = f 
+-        then
+-         usersub=$DIRJOB/`$BASENAME $user .f`.F
+-         ln -sf "$user.f" "$usersub"
+-        else
+-         usersub=$usersubname
+-        fi
+-
++        userobj=$usernoext.o
+     fi
+     cat > $jid.runmarcscript << END4
+     if test "$user"
+     then
+-        if test ${basefile##*.} = f 
+-        then
+-         ln -sf "$user.f" "$usersub"
+-        fi
+-        $FORTRAN $usersub -o $userobj || \
++        $DFORTRANMP $user -o $userobj || \
+             {
+-            echo "$0: compile failed for $usersubname"
++            echo "$0: compile failed for $user"
+             exit 1
+             }
+         /bin/rm $program 2>/dev/null
+-        if test ${basefile##*.} = f 
+-        then
+-         /bin/rm -f "$usersub"
+-        fi
+     fi
+ 
+@@ -3323,6 +3266,7 @@
+     $TKLIBS  \
+     $MRCLIBS     \
+     $METISLIBS \
++    $DAMASK   \
+     $SFLIB \
+     $OPENSSL_LIB \
+     $SYSLIBS  \
+@@ -3336,6 +3280,9 @@
+ 	prgsav=yes
+ fi
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3383,7 +3330,7 @@
+   fi
+ else
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes
+@@ -3549,7 +3496,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3562,21 +3509,21 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
++              $RSH $i $DIR2/tools/comp_damask_mp $DIR2 $DIR1 $remoteuser $remoteprog
+               # check if successful, the new executable should be there
+               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
+               if test "$line"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $usersubname on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3586,27 +3533,15 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$usernoext.o
+-    $FORTRAN $usersub -o $userobj || \
++    $DFORTRANMP $user -o $userobj || \
+         {
+-        echo "$0: compile failed for $usersubname"
++        echo "$0: compile failed for $user"
+         echo "         $PRODUCT Exit number 3"
+         exit 1
+         }
+     /bin/rm $program 2>/dev/null
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+@@ -3628,6 +3563,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS  \
+@@ -3669,6 +3605,9 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3763,7 +3702,7 @@
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then
+@@ -3888,7 +3827,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3901,20 +3840,20 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
++              $RSH $i $DIR2/tools/comp_damask_mp $DIR2 $DIR1 $remoteuser $remoteprog
+               # check if successful, the new executable should be there
+               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
+               if test "$line"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $usersubname on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3924,26 +3863,14 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$usernoext.o
+-    $FORTRAN $usersub -o $userobj || \
++    $DFORTRANMP $user -o $userobj || \
+         {
+-        echo "$0: compile failed for $usersubname"
++        echo "$0: compile failed for $user"
+         exit 1
+         }
+     /bin/rm $program 2>/dev/null
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+@@ -3965,6 +3892,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS \
+@@ -4005,7 +3933,9 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
+-
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ # done if no job id given
+ if test -z "$jid"
+ then
+@@ -4125,7 +4055,7 @@
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then

install/MarcMentat/2023.3/Mentat_bin/edit_window.patch

@@ -0,0 +1,24 @@
+---
++++
+@@ -1,18 +1,5 @@
+ #!/bin/sh
+-# This script opens a window running an editor. The default window is an
+-# xterm, and the default editor is vi. These may be customized.
++# This script opens a window running an editor.
++# The command to invoke the editor is specified during DAMASK installation
+ 
+-dir=
+-for d in /usr/bin /usr/bin/X11; do
+-  if test -x "$d/xterm"; then
+-    dir="$d"
+-    break
+-  fi
+-done
+-
+-if test -z "$dir"; then
+-  echo "$0: Could not find xterm"
+-  exit 1
+-fi
+-
+-"$dir/xterm" -T "vi $*" -n "vi $*" -e vi $*
++%EDITOR% $*

install/MarcMentat/2023.3/Mentat_bin/submit4.patch

@@ -0,0 +1,25 @@
+---
++++
+@@ -91,6 +91,7 @@
+       srcfile="-u $srcfile -save y"
+       ;;
+     runsaved)
++      srcfile=${srcfile%.*}".marc"
+       srcfile="-prog $srcfile"
+       ;;
+   esac
+@@ -189,12 +190,12 @@
+ unset PYTHONPATH
+ 
+ if [ "$doe_first" = "-" ]; then # submit of regular Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b y $nprocds $nprocd \
++  "${DIR}/tools/run_damask_hmp" $slv -j $job -v n -b y $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
+ else                            # submit of a DoE Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b n $nprocds $nprocd \
++  "${DIR}/tools/run_damask_hmp" $slv -j $job -v n -b n $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu

install/MarcMentat/2023.3/Mentat_bin/submit5.patch

@@ -0,0 +1,25 @@
+---
++++
+@@ -91,6 +91,7 @@
+       srcfile="-u $srcfile -save y"
+       ;;
+     runsaved)
++      srcfile=${srcfile%.*}".marc"
+       srcfile="-prog $srcfile"
+       ;;
+   esac
+@@ -189,12 +190,12 @@
+ unset PYTHONPATH
+ 
+ if [ "$doe_first" = "-" ]; then # submit of regular Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b y $nprocds $nprocd \
++  "${DIR}/tools/run_damask_mp" $slv -j $job -v n -b y $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
+ else                            # submit of a DoE Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b n $nprocds $nprocd \
++  "${DIR}/tools/run_damask_mp" $slv -j $job -v n -b n $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu

install/MarcMentat/2023.3/Mentat_bin/submit6.patch

@@ -0,0 +1,25 @@
+---
++++
+@@ -91,6 +91,7 @@
+       srcfile="-u $srcfile -save y"
+       ;;
+     runsaved)
++      srcfile=${srcfile%.*}".marc"
+       srcfile="-prog $srcfile"
+       ;;
+   esac
+@@ -189,12 +190,12 @@
+ unset PYTHONPATH
+ 
+ if [ "$doe_first" = "-" ]; then # submit of regular Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b y $nprocds $nprocd \
++  "${DIR}/tools/run_damask_lmp" $slv -j $job -v n -b y $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
+ else                            # submit of a DoE Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b n $nprocds $nprocd \
++  "${DIR}/tools/run_damask_lmp" $slv -j $job -v n -b n $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu

install/MarcMentat/2023.3/Mentat_menus/job_run.ms.patch

@@ -0,0 +1,158 @@
+---
++++
+@@ -362,11 +362,18 @@
+       }
+       button {
+        position +25 =
+-       size 25 4
++       size 18 4
+        text "ADVANCED JOB SUBMISSION"
+        help "job_run#Job Submission And Control"
+        popmenu job_submit_adv_pm
+       }
++      button {
++       position +18 =
++       size 7 4
++       text "DAMASK"
++       help "damask_run#Job Submission And Control"
++       popmenu damask
++      }
+       button {
+        position 0 +4
+        size 16 4
+@@ -1307,6 +1314,135 @@
+ }
+ 
+ 
++#--------------------------------------------------------------------------------------------------
++popmenu damask {
++
++#ifdef QT_MENTAT
++ text "DAMASK.MPIE.DE"
++#endif
++
++ group {
++#ifndef QT_MENTAT
++  label {
++   position 0 0
++   size 50 4
++   text "DAMASK.MPIE.DE"
++  }
++#endif
++
++  label {
++   position 1 6
++   size 13   6
++   text "Optimzation"
++   border_width 1
++   border_color black
++  }
++
++  label {
++   position +13 =
++   size 20 6
++   text "write Input"
++   border_width 1
++   border_color black
++  }
++
++  label {
++   position +18 =
++   size 30 6
++   text "do not write Inp."
++   border_width 1
++   border_color black
++  }
++
++  label {
++   position -32 +6
++   size 12 6
++   text "O3 / OpenMP"
++   border_width 1
++   border_color black
++  }
++
++  popdown {
++   position +12 =
++   size 20 6
++   text "Submit"
++   command "*submit_job 4 *monitor_job"
++  }
++
++  popdown {
++   position +20 =
++   size 20 6
++   text "Execute"
++   command "*execute_job 4 *monitor_job"
++  }
++
++  label {
++   position -32 +6
++   size 12 6
++   text "O1 / OpenMP"
++   border_width 1
++   border_color black
++  }
++
++  popdown {
++   position +12 =
++   size 20 6
++   text "Submit"
++   command "*submit_job 5 *monitor_job"
++  }
++
++  popdown {
++   position +20 =
++   size 20 6
++   text "Execute"
++   command "*execute_job 5 *monitor_job"
++  }
++
++  label {
++   position -32 +6
++   size 12 6
++   text "O0 / OpenMP"
++   border_width 1
++   border_color black
++  }
++
++  popdown {
++   position +12 =
++   size 20 6
++   text "Submit"
++   command "*submit_job 6 *monitor_job"
++  }
++
++  popdown {
++   position +20 =
++   size 20 6
++   text "Execute"
++   command "*execute_job 6 *monitor_job"
++  }
++
++  popdown {
++   position 19 +8
++   size 12 8
++   text "CANCEL"
++  }
++}
++
++ window {
++  parent mentat
++  origin 38 8
++#ifdef DCOM
++  size 50 100
++#else
++  size 50 94
++#endif
++  background_color body
++  border_width 1
++  border_color border
++  buffering single
++ }
++ mode permanent
++}
++
+ #--------------------------------------------------------------------------------------------------
+ popmenu job_exit_msg_pm {
+ 

processing/mentat_spectralBox.py

@@ -65,13 +65,13 @@ def mesh(r,d):
     return [
   "*add_nodes",
   "%f %f %f"%(0.0,0.0,0.0),
-  "%f %f %f"%(0.0,0.0,d[2]),
+  "%f %f %f"%(d[0],0.0,0.0),
-  "%f %f %f"%(0.0,d[1],d[2]),
+  "%f %f %f"%(d[0],d[1],0.0),
   "%f %f %f"%(0.0,d[1],0.0),
-  "%f %f %f"%(-d[0],0.0,0.0),
+  "%f %f %f"%(0.0,0.0,d[2]),
-  "%f %f %f"%(-d[0],0.0,d[2]),
+  "%f %f %f"%(d[0],0.0,d[2]),
-  "%f %f %f"%(-d[0],d[1],d[2]),
+  "%f %f %f"%(d[0],d[1],d[2]),
-  "%f %f %f"%(-d[0],d[1],0.0),
+  "%f %f %f"%(0.0,d[1],d[2]),
   "*add_elements",
   "1",
   "2",
@@ -82,19 +82,17 @@ def mesh(r,d):
   "7",
   "8",
   "*sub_divisions",
-  "%i %i %i"%(r[2],r[1],r[0]),
+  "%i %i %i"%(r[0],r[1],r[2]),
   "*subdivide_elements",
   "all_existing",
   "*set_sweep_tolerance",
   "%f"%(float(min(d))/max(r)/2.0),
   "*sweep_all",
-  "*renumber_all",
+  "*remove_unused_nodes",
-  "*set_move_scale_factor x -1",
+  "*set_renumber_direction",
-  "*move_elements",
+  "%i %i %i"%(1,r[0],r[0]*r[1]),
-  "all_existing",
+  "*renumber_elements_directed",
-  "*flip_elements",
+  "*renumber_nodes_directed",
-  "all_existing",
-  "*fill_view",
     ]
 
 
@@ -142,8 +140,7 @@ def initial_conditions(material):
   cmds = [\
     "*new_icond",
     "*icond_name _temperature",
-    "*icond_type state_variable",
+    "*icond_type elem_temperature_state",
-    "*icond_param_value state_var_id 1",
     "*icond_dof_value var 300",
     "*add_icond_elements",
     "all_existing",
@@ -153,9 +150,9 @@ def initial_conditions(material):
     cmds.append([\
             "*new_icond",
             "*icond_name material_%i"%(grain+1),
-            "*icond_type state_variable",
+            "*icond_type elem_user_state",
             "*icond_param_value state_var_id 2",
-            "*icond_dof_value var %i"%(grain+1),
+            "*icond_dof_value var %i"%(grain),
             "*add_icond_elements",
             elementList,
             "#",
@@ -196,7 +193,7 @@ if filenames == []: filenames = [None]
 for name in filenames:
     print(script_name+': '+name)
 
-    geom = damask.Grid.load(StringIO(''.join(sys.stdin.read())) if name is None else name)
+    geom = damask.GeomGrid.load(StringIO(''.join(sys.stdin.read())) if name is None else name)
     material = geom.material.flatten(order='F')
 
     cmds = [\
@@ -209,6 +206,7 @@ for name in filenames:
       '*show_model',
       '*redraw',
       '*draw_automatic',
+      '*fill_view',
     ]
 
     output_locals = {}

python/damask/__init__.py

@@ -26,5 +26,5 @@ from ._vtk             import VTK              # noqa
 from ._config          import Config           # noqa
 from ._configmaterial  import ConfigMaterial   # noqa
 from ._loadcasegrid    import LoadcaseGrid     # noqa
-from ._grid            import Grid             # noqa
+from ._geomgrid        import GeomGrid         # noqa
 from ._result          import Result           # noqa

python/damask/_colormap.py

@@ -296,8 +296,8 @@ class Colormap(mpl.colors.ListedColormap):
             RGBA image of shaded data.
 
         """
-        mask = np.logical_not(np.isnan(field) if gap is None else \
+        mask = np.logical_not(np.isnan(field) if gap is None else
-               np.logical_or (np.isnan(field), field == gap))                                       # mask NaN (and gap if present)
+                              np.logical_or(np.isnan(field), field == gap))                         # mask NaN (and gap if present)
 
         l,r = (field[mask].min(),field[mask].max()) if bounds is None else \
               (bounds[0],bounds[1])
@@ -305,9 +305,11 @@ class Colormap(mpl.colors.ListedColormap):
         if abs(delta := r-l) * 1e8 <= (avg := 0.5*abs(r+l)):                                        # delta is similar to numerical noise
             l,r = (l-0.5*avg*np.sign(delta),r+0.5*avg*np.sign(delta))                               # extend range to have actual data centered within
 
+        field_ = np.nan_to_num(field, nan=(l+r)/2, posinf=r, neginf=l)
+
         return Image.fromarray(
             (np.dstack((
-                        self.colors[(np.round(np.clip((field-l)/delta,0.0,1.0)*(self.N-1))).astype(np.uint16),:3],
+                        self.colors[np.round(np.clip((field_-l)/(r-l),0.0,1.0)*(self.N-1)).astype(np.uint16),:3],
                         mask.astype(float)
                        )
                       )*255

python/damask/_configmaterial.py

@@ -144,7 +144,7 @@ class ConfigMaterial(Config):
 
         Notes
         -----
-        damask.Grid.load_DREAM3D gives the corresponding geometry for
+        damask.GeomGrid.load_DREAM3D gives the corresponding geometry for
         the grid solver.
 
         For cell-wise data, only unique combinations of

python/damask/_crystal.py

@@ -6,7 +6,8 @@ from ._typehints import FloatSequence, CrystalFamily, BravaisLattice, CrystalKin
 from . import util
 from . import Rotation
 
-lattice_symmetries: Dict[BravaisLattice, CrystalFamily] = {
+
+lattice_symmetries: Dict[Optional[BravaisLattice], CrystalFamily] = {
                 'aP': 'triclinic',
 
                 'mP': 'monoclinic',
@@ -27,276 +28,406 @@ lattice_symmetries: Dict[BravaisLattice, CrystalFamily] = {
                 'cF': 'cubic',
                }
 
-orientation_relationships: Dict[str, Dict[BravaisLattice,np.ndarray]] = {
+orientation_relationships: Dict[str, Dict[str,List[np.ndarray]]] = {
- 'KS': {
+  'KS': { # https://doi.org/10.1016/j.jallcom.2012.02.004
-   'cF': np.array([
+    'cF-->cI' : [
-       [[-1, 0, 1],[ 1, 1, 1]],
+        np.repeat(np.array([
-       [[-1, 0, 1],[ 1, 1, 1]],
+        [[-1, 0, 1],[ 1, 1, 1]],
-       [[ 0, 1,-1],[ 1, 1, 1]],
+        [[ 0, 1,-1],[ 1, 1, 1]],
-       [[ 0, 1,-1],[ 1, 1, 1]],
+        [[ 1,-1, 0],[ 1, 1, 1]],
-       [[ 1,-1, 0],[ 1, 1, 1]],
-       [[ 1,-1, 0],[ 1, 1, 1]],
-       [[ 1, 0,-1],[ 1,-1, 1]],
-       [[ 1, 0,-1],[ 1,-1, 1]],
-       [[-1,-1, 0],[ 1,-1, 1]],
-       [[-1,-1, 0],[ 1,-1, 1]],
-       [[ 0, 1, 1],[ 1,-1, 1]],
-       [[ 0, 1, 1],[ 1,-1, 1]],
-       [[ 0,-1, 1],[-1, 1, 1]],
-       [[ 0,-1, 1],[-1, 1, 1]],
-       [[-1, 0,-1],[-1, 1, 1]],
-       [[-1, 0,-1],[-1, 1, 1]],
-       [[ 1, 1, 0],[-1, 1, 1]],
-       [[ 1, 1, 0],[-1, 1, 1]],
-       [[-1, 1, 0],[ 1, 1,-1]],
-       [[-1, 1, 0],[ 1, 1,-1]],
-       [[ 0,-1,-1],[ 1, 1,-1]],
-       [[ 0,-1,-1],[ 1, 1,-1]],
-       [[ 1, 0, 1],[ 1, 1,-1]],
-       [[ 1, 0, 1],[ 1, 1,-1]],
-       ],dtype=float),
-   'cI': np.array([
-       [[-1,-1, 1],[ 0, 1, 1]],
-       [[-1, 1,-1],[ 0, 1, 1]],
-       [[-1,-1, 1],[ 0, 1, 1]],
-       [[-1, 1,-1],[ 0, 1, 1]],
-       [[-1,-1, 1],[ 0, 1, 1]],
-       [[-1, 1,-1],[ 0, 1, 1]],
-       [[-1,-1, 1],[ 0, 1, 1]],
-       [[-1, 1,-1],[ 0, 1, 1]],
-       [[-1,-1, 1],[ 0, 1, 1]],
-       [[-1, 1,-1],[ 0, 1, 1]],
-       [[-1,-1, 1],[ 0, 1, 1]],
-       [[-1, 1,-1],[ 0, 1, 1]],
-       [[-1,-1, 1],[ 0, 1, 1]],
-       [[-1, 1,-1],[ 0, 1, 1]],
-       [[-1,-1, 1],[ 0, 1, 1]],
-       [[-1, 1,-1],[ 0, 1, 1]],
-       [[-1,-1, 1],[ 0, 1, 1]],
-       [[-1, 1,-1],[ 0, 1, 1]],
-       [[-1,-1, 1],[ 0, 1, 1]],
-       [[-1, 1,-1],[ 0, 1, 1]],
-       [[-1,-1, 1],[ 0, 1, 1]],
-       [[-1, 1,-1],[ 0, 1, 1]],
-       [[-1,-1, 1],[ 0, 1, 1]],
-       [[-1, 1,-1],[ 0, 1, 1]],
-       ],dtype=float),
- },
- 'GT': {
-   'cF': np.array([
-       [[ -5,-12, 17],[  1,  1,  1]],
-       [[ 17, -5,-12],[  1,  1,  1]],
-       [[-12, 17, -5],[  1,  1,  1]],
-       [[  5, 12, 17],[ -1, -1,  1]],
-       [[-17,  5,-12],[ -1, -1,  1]],
-       [[ 12,-17, -5],[ -1, -1,  1]],
-       [[ -5, 12,-17],[ -1,  1,  1]],
-       [[ 17,  5, 12],[ -1,  1,  1]],
-       [[-12,-17,  5],[ -1,  1,  1]],
-       [[  5,-12,-17],[  1, -1,  1]],
-       [[-17, -5, 12],[  1, -1,  1]],
-       [[ 12, 17,  5],[  1, -1,  1]],
-       [[ -5, 17,-12],[  1,  1,  1]],
-       [[-12, -5, 17],[  1,  1,  1]],
-       [[ 17,-12, -5],[  1,  1,  1]],
-       [[  5,-17,-12],[ -1, -1,  1]],
-       [[ 12,  5, 17],[ -1, -1,  1]],
-       [[-17, 12, -5],[ -1, -1,  1]],
-       [[ -5,-17, 12],[ -1,  1,  1]],
-       [[-12,  5,-17],[ -1,  1,  1]],
-       [[ 17, 12,  5],[ -1,  1,  1]],
-       [[  5, 17, 12],[  1, -1,  1]],
-       [[ 12, -5,-17],[  1, -1,  1]],
-       [[-17,-12,  5],[  1, -1,  1]],
-       ],dtype=float),
-   'cI': np.array([
-       [[-17, -7, 17],[  1,  0,  1]],
-       [[ 17,-17, -7],[  1,  1,  0]],
-       [[ -7, 17,-17],[  0,  1,  1]],
-       [[ 17,  7, 17],[ -1,  0,  1]],
-       [[-17, 17, -7],[ -1, -1,  0]],
-       [[  7,-17,-17],[  0, -1,  1]],
-       [[-17,  7,-17],[ -1,  0,  1]],
-       [[ 17, 17,  7],[ -1,  1,  0]],
-       [[ -7,-17, 17],[  0,  1,  1]],
-       [[ 17, -7,-17],[  1,  0,  1]],
-       [[-17,-17,  7],[  1, -1,  0]],
-       [[  7, 17, 17],[  0, -1,  1]],
-       [[-17, 17, -7],[  1,  1,  0]],
-       [[ -7,-17, 17],[  0,  1,  1]],
-       [[ 17, -7,-17],[  1,  0,  1]],
-       [[ 17,-17, -7],[ -1, -1,  0]],
-       [[  7, 17, 17],[  0, -1,  1]],
-       [[-17,  7,-17],[ -1,  0,  1]],
-       [[-17,-17,  7],[ -1,  1,  0]],
-       [[ -7, 17,-17],[  0,  1,  1]],
-       [[ 17,  7, 17],[ -1,  0,  1]],
-       [[ 17, 17,  7],[  1, -1,  0]],
-       [[  7,-17,-17],[  0, -1,  1]],
-       [[-17, -7, 17],[  1,  0,  1]],
-       ],dtype=float),
- },
- 'GT_prime': {
-   'cF' : np.array([
-       [[  0,  1, -1],[  7, 17, 17]],
-       [[ -1,  0,  1],[ 17,  7, 17]],
-       [[  1, -1,  0],[ 17, 17,  7]],
-       [[  0, -1, -1],[ -7,-17, 17]],
-       [[  1,  0,  1],[-17, -7, 17]],
-       [[  1, -1,  0],[-17,-17,  7]],
-       [[  0,  1, -1],[  7,-17,-17]],
-       [[  1,  0,  1],[ 17, -7,-17]],
-       [[ -1, -1,  0],[ 17,-17, -7]],
-       [[  0, -1, -1],[ -7, 17,-17]],
-       [[ -1,  0,  1],[-17,  7,-17]],
-       [[ -1, -1,  0],[-17, 17, -7]],
-       [[  0, -1,  1],[  7, 17, 17]],
-       [[  1,  0, -1],[ 17,  7, 17]],
-       [[ -1,  1,  0],[ 17, 17,  7]],
-       [[  0,  1,  1],[ -7,-17, 17]],
-       [[ -1,  0, -1],[-17, -7, 17]],
-       [[ -1,  1,  0],[-17,-17,  7]],
-       [[  0, -1,  1],[  7,-17,-17]],
-       [[ -1,  0, -1],[ 17, -7,-17]],
-       [[  1,  1,  0],[ 17,-17, -7]],
-       [[  0,  1,  1],[ -7, 17,-17]],
-       [[  1,  0, -1],[-17,  7,-17]],
-       [[  1,  1,  0],[-17, 17, -7]],
-       ],dtype=float),
-   'cI' : np.array([
-       [[  1,  1, -1],[ 12,  5, 17]],
-       [[ -1,  1,  1],[ 17, 12,  5]],
-       [[  1, -1,  1],[  5, 17, 12]],
-       [[ -1, -1, -1],[-12, -5, 17]],
-       [[  1, -1,  1],[-17,-12,  5]],
-       [[  1, -1, -1],[ -5,-17, 12]],
-       [[ -1,  1, -1],[ 12, -5,-17]],
-       [[  1,  1,  1],[ 17,-12, -5]],
-       [[ -1, -1,  1],[  5,-17,-12]],
-       [[  1, -1, -1],[-12,  5,-17]],
-       [[ -1, -1,  1],[-17, 12, -5]],
-       [[ -1, -1, -1],[ -5, 17,-12]],
-       [[  1, -1,  1],[ 12, 17,  5]],
-       [[  1,  1, -1],[  5, 12, 17]],
-       [[ -1,  1,  1],[ 17,  5, 12]],
-       [[ -1,  1,  1],[-12,-17,  5]],
-       [[ -1, -1, -1],[ -5,-12, 17]],
-       [[ -1,  1, -1],[-17, -5, 12]],
-       [[ -1, -1,  1],[ 12,-17, -5]],
-       [[ -1,  1, -1],[  5,-12,-17]],
-       [[  1,  1,  1],[ 17, -5,-12]],
-       [[  1,  1,  1],[-12, 17, -5]],
-       [[  1, -1, -1],[ -5, 12,-17]],
-       [[  1,  1, -1],[-17,  5,-12]],
-       ],dtype=float),
- },
- 'NW': {
-   'cF' : np.array([
-       [[  2, -1, -1],[  1,  1,  1]],
-       [[ -1,  2, -1],[  1,  1,  1]],
-       [[ -1, -1,  2],[  1,  1,  1]],
-       [[ -2, -1, -1],[ -1,  1,  1]],
-       [[  1,  2, -1],[ -1,  1,  1]],
-       [[  1, -1,  2],[ -1,  1,  1]],
-       [[  2,  1, -1],[  1, -1,  1]],
-       [[ -1, -2, -1],[  1, -1,  1]],
-       [[ -1,  1,  2],[  1, -1,  1]],
-       [[  2, -1,  1],[ -1, -1,  1]],
-       [[ -1,  2,  1],[ -1, -1,  1]],
-       [[ -1, -1, -2],[ -1, -1,  1]],
-       ],dtype=float),
-   'cI' : np.array([
-       [[  0, -1,  1],[  0,  1,  1]],
-       [[  0, -1,  1],[  0,  1,  1]],
-       [[  0, -1,  1],[  0,  1,  1]],
-       [[  0, -1,  1],[  0,  1,  1]],
-       [[  0, -1,  1],[  0,  1,  1]],
-       [[  0, -1,  1],[  0,  1,  1]],
-       [[  0, -1,  1],[  0,  1,  1]],
-       [[  0, -1,  1],[  0,  1,  1]],
-       [[  0, -1,  1],[  0,  1,  1]],
-       [[  0, -1,  1],[  0,  1,  1]],
-       [[  0, -1,  1],[  0,  1,  1]],
-       [[  0, -1,  1],[  0,  1,  1]],
-       ],dtype=float),
- },
- 'Pitsch': {
-   'cF' : np.array([
-       [[  1,  0,  1],[  0,  1,  0]],
-       [[  1,  1,  0],[  0,  0,  1]],
-       [[  0,  1,  1],[  1,  0,  0]],
-       [[  0,  1, -1],[  1,  0,  0]],
-       [[ -1,  0,  1],[  0,  1,  0]],
-       [[  1, -1,  0],[  0,  0,  1]],
-       [[  1,  0, -1],[  0,  1,  0]],
-       [[ -1,  1,  0],[  0,  0,  1]],
-       [[  0, -1,  1],[  1,  0,  0]],
-       [[  0,  1,  1],[  1,  0,  0]],
-       [[  1,  0,  1],[  0,  1,  0]],
-       [[  1,  1,  0],[  0,  0,  1]],
-       ],dtype=float),
-   'cI' : np.array([
-       [[  1, -1,  1],[ -1,  0,  1]],
-       [[  1,  1, -1],[  1, -1,  0]],
-       [[ -1,  1,  1],[  0,  1, -1]],
-       [[ -1,  1, -1],[  0, -1, -1]],
-       [[ -1, -1,  1],[ -1,  0, -1]],
-       [[  1, -1, -1],[ -1, -1,  0]],
-       [[  1, -1, -1],[ -1,  0, -1]],
-       [[ -1,  1, -1],[ -1, -1,  0]],
-       [[ -1, -1,  1],[  0, -1, -1]],
-       [[ -1,  1,  1],[  0, -1,  1]],
-       [[  1, -1,  1],[  1,  0, -1]],
-       [[  1,  1, -1],[ -1,  1,  0]],
-       ],dtype=float),
- },
- 'Bain': {
-   'cF' : np.array([
-       [[  0,  1,  0],[  1,  0,  0]],
-       [[  0,  0,  1],[  0,  1,  0]],
-       [[  1,  0,  0],[  0,  0,  1]],
-       ],dtype=float),
-   'cI' : np.array([
-       [[  0,  1,  1],[  1,  0,  0]],
-       [[  1,  0,  1],[  0,  1,  0]],
-       [[  1,  1,  0],[  0,  0,  1]],
-       ],dtype=float),
- },
- 'Burgers' : {
-   'cI' : np.array([
-       [[ -1,  1,  1],[  1,  1,  0]],
-       [[ -1,  1, -1],[  1,  1,  0]],
-       [[  1,  1,  1],[  1, -1,  0]],
-       [[  1,  1, -1],[  1, -1,  0]],
 
-       [[  1,  1, -1],[  1,  0,  1]],
+        [[ 1, 0,-1],[ 1,-1, 1]],
-       [[ -1,  1,  1],[  1,  0,  1]],
+        [[-1,-1, 0],[ 1,-1, 1]],
-       [[  1,  1,  1],[ -1,  0,  1]],
+        [[ 0, 1, 1],[ 1,-1, 1]],
-       [[  1, -1,  1],[ -1,  0,  1]],
 
-       [[ -1,  1, -1],[  0,  1,  1]],
+        [[ 0,-1, 1],[-1, 1, 1]],
-       [[  1,  1, -1],[  0,  1,  1]],
+        [[-1, 0,-1],[-1, 1, 1]],
-       [[ -1,  1,  1],[  0, -1,  1]],
+        [[ 1, 1, 0],[-1, 1, 1]],
-       [[  1,  1,  1],[  0, -1,  1]],
-     ],dtype=float),
-   'hP' : np.array([
-       [[  -1,  2,  -1, 0],[  0,  0,  0,  1]],
-       [[  -1, -1,   2, 0],[  0,  0,  0,  1]],
-       [[  -1,  2,  -1, 0],[  0,  0,  0,  1]],
-       [[  -1, -1,   2, 0],[  0,  0,  0,  1]],
 
-       [[  -1,  2,  -1, 0],[  0,  0,  0,  1]],
+        [[-1, 1, 0],[ 1, 1,-1]],
-       [[  -1, -1,   2, 0],[  0,  0,  0,  1]],
+        [[ 0,-1,-1],[ 1, 1,-1]],
-       [[  -1,  2,  -1, 0],[  0,  0,  0,  1]],
+        [[ 1, 0, 1],[ 1, 1,-1]],
-       [[  -1, -1,   2, 0],[  0,  0,  0,  1]],
+        ],dtype=float),
+        2,axis=0),
+        np.tile(np.array([[[-1,-1, 1],[ 0, 1, 1]],
+                          [[-1, 1,-1],[ 0, 1, 1]]],dtype=float),
+                (12,1,1)),
+    ],
+    'cI-->cF' : [
+        np.repeat(np.array([
+        [[ 1, 1,-1],[ 0, 1, 1]],
+        [[ 1,-1, 1],[ 0, 1, 1]],
 
-       [[  -1,  2,  -1, 0],[  0,  0,  0,  1]],
+        [[ 1, 1, 1],[ 0, 1,-1]],
-       [[  -1, -1,   2, 0],[  0,  0,  0,  1]],
+        [[-1, 1, 1],[ 0, 1,-1]],
-       [[  -1,  2,  -1, 0],[  0,  0,  0,  1]],
+
-       [[  -1, -1,   2, 0],[  0,  0,  0,  1]],
+        [[ 1, 1,-1],[ 1, 0, 1]],
-     ],dtype=float),
+        [[ 1,-1,-1],[ 1, 0, 1]],
- },
+
- }
+        [[ 1, 1, 1],[ 1, 0,-1]],
+        [[ 1,-1, 1],[ 1, 0,-1]],
+
+        [[ 1,-1, 1],[ 1, 1, 0]],
+        [[ 1,-1,-1],[ 1, 1, 0]],
+
+        [[ 1, 1, 1],[ 1,-1, 0]],
+        [[ 1, 1,-1],[ 1,-1, 0]],
+        ],dtype=float),
+        2,axis=0),
+        np.tile(np.array([[[ 0, 1,-1],[ 1, 1, 1]],
+                          [[ 0,-1, 1],[ 1, 1, 1]]],dtype=float),
+                (12,1,1)),
+    ],
+  },
+  'GT': { # https://doi.org/10.1107/S0021889805038276
+    'cF-->cI' : [
+        np.array([
+        [[ -5,-12, 17],[  1,  1,  1]],
+        [[ 17, -5,-12],[  1,  1,  1]],
+        [[-12, 17, -5],[  1,  1,  1]],
+        [[  5, 12, 17],[ -1, -1,  1]],
+        [[-17,  5,-12],[ -1, -1,  1]],
+        [[ 12,-17, -5],[ -1, -1,  1]],
+        [[ -5, 12,-17],[ -1,  1,  1]],
+        [[ 17,  5, 12],[ -1,  1,  1]],
+        [[-12,-17,  5],[ -1,  1,  1]],
+        [[  5,-12,-17],[  1, -1,  1]],
+        [[-17, -5, 12],[  1, -1,  1]],
+        [[ 12, 17,  5],[  1, -1,  1]],
+        [[ -5, 17,-12],[  1,  1,  1]],
+        [[-12, -5, 17],[  1,  1,  1]],
+        [[ 17,-12, -5],[  1,  1,  1]],
+        [[  5,-17,-12],[ -1, -1,  1]],
+        [[ 12,  5, 17],[ -1, -1,  1]],
+        [[-17, 12, -5],[ -1, -1,  1]],
+        [[ -5,-17, 12],[ -1,  1,  1]],
+        [[-12,  5,-17],[ -1,  1,  1]],
+        [[ 17, 12,  5],[ -1,  1,  1]],
+        [[  5, 17, 12],[  1, -1,  1]],
+        [[ 12, -5,-17],[  1, -1,  1]],
+        [[-17,-12,  5],[  1, -1,  1]],
+        ],dtype=float),
+        np.array([
+        [[-17, -7, 17],[  1,  0,  1]],
+        [[ 17,-17, -7],[  1,  1,  0]],
+        [[ -7, 17,-17],[  0,  1,  1]],
+        [[ 17,  7, 17],[ -1,  0,  1]],
+        [[-17, 17, -7],[ -1, -1,  0]],
+        [[  7,-17,-17],[  0, -1,  1]],
+        [[-17,  7,-17],[ -1,  0,  1]],
+        [[ 17, 17,  7],[ -1,  1,  0]],
+        [[ -7,-17, 17],[  0,  1,  1]],
+        [[ 17, -7,-17],[  1,  0,  1]],
+        [[-17,-17,  7],[  1, -1,  0]],
+        [[  7, 17, 17],[  0, -1,  1]],
+        [[-17, 17, -7],[  1,  1,  0]],
+        [[ -7,-17, 17],[  0,  1,  1]],
+        [[ 17, -7,-17],[  1,  0,  1]],
+        [[ 17,-17, -7],[ -1, -1,  0]],
+        [[  7, 17, 17],[  0, -1,  1]],
+        [[-17,  7,-17],[ -1,  0,  1]],
+        [[-17,-17,  7],[ -1,  1,  0]],
+        [[ -7, 17,-17],[  0,  1,  1]],
+        [[ 17,  7, 17],[ -1,  0,  1]],
+        [[ 17, 17,  7],[  1, -1,  0]],
+        [[  7,-17,-17],[  0, -1,  1]],
+        [[-17, -7, 17],[  1,  0,  1]],
+        ],dtype=float),
+    ],
+    'cI-->cF' : [
+        np.array([
+        [[-17, -7, 17],[  1,  0,  1]],
+        [[ 17,-17, -7],[  1,  1,  0]],
+        [[ -7, 17,-17],[  0,  1,  1]],
+        [[ 17,  7, 17],[ -1,  0,  1]],
+        [[-17, 17, -7],[ -1, -1,  0]],
+        [[  7,-17,-17],[  0, -1,  1]],
+        [[-17,  7,-17],[ -1,  0,  1]],
+        [[ 17, 17,  7],[ -1,  1,  0]],
+        [[ -7,-17, 17],[  0,  1,  1]],
+        [[ 17, -7,-17],[  1,  0,  1]],
+        [[-17,-17,  7],[  1, -1,  0]],
+        [[  7, 17, 17],[  0, -1,  1]],
+        [[-17, 17, -7],[  1,  1,  0]],
+        [[ -7,-17, 17],[  0,  1,  1]],
+        [[ 17, -7,-17],[  1,  0,  1]],
+        [[ 17,-17, -7],[ -1, -1,  0]],
+        [[  7, 17, 17],[  0, -1,  1]],
+        [[-17,  7,-17],[ -1,  0,  1]],
+        [[-17,-17,  7],[ -1,  1,  0]],
+        [[ -7, 17,-17],[  0,  1,  1]],
+        [[ 17,  7, 17],[ -1,  0,  1]],
+        [[ 17, 17,  7],[  1, -1,  0]],
+        [[  7,-17,-17],[  0, -1,  1]],
+        [[-17, -7, 17],[  1,  0,  1]],
+        ],dtype=float),
+        np.array([
+        [[ -5,-12, 17],[  1,  1,  1]],
+        [[ 17, -5,-12],[  1,  1,  1]],
+        [[-12, 17, -5],[  1,  1,  1]],
+        [[  5, 12, 17],[ -1, -1,  1]],
+        [[-17,  5,-12],[ -1, -1,  1]],
+        [[ 12,-17, -5],[ -1, -1,  1]],
+        [[ -5, 12,-17],[ -1,  1,  1]],
+        [[ 17,  5, 12],[ -1,  1,  1]],
+        [[-12,-17,  5],[ -1,  1,  1]],
+        [[  5,-12,-17],[  1, -1,  1]],
+        [[-17, -5, 12],[  1, -1,  1]],
+        [[ 12, 17,  5],[  1, -1,  1]],
+        [[ -5, 17,-12],[  1,  1,  1]],
+        [[-12, -5, 17],[  1,  1,  1]],
+        [[ 17,-12, -5],[  1,  1,  1]],
+        [[  5,-17,-12],[ -1, -1,  1]],
+        [[ 12,  5, 17],[ -1, -1,  1]],
+        [[-17, 12, -5],[ -1, -1,  1]],
+        [[ -5,-17, 12],[ -1,  1,  1]],
+        [[-12,  5,-17],[ -1,  1,  1]],
+        [[ 17, 12,  5],[ -1,  1,  1]],
+        [[  5, 17, 12],[  1, -1,  1]],
+        [[ 12, -5,-17],[  1, -1,  1]],
+        [[-17,-12,  5],[  1, -1,  1]],
+        ],dtype=float),
+    ],
+  },
+  'GT_prime': { # https://doi.org/10.1107/S0021889805038276
+    'cF-->cI' : [
+        np.array([
+        [[  0,  1, -1],[  7, 17, 17]],
+        [[ -1,  0,  1],[ 17,  7, 17]],
+        [[  1, -1,  0],[ 17, 17,  7]],
+        [[  0, -1, -1],[ -7,-17, 17]],
+        [[  1,  0,  1],[-17, -7, 17]],
+        [[  1, -1,  0],[-17,-17,  7]],
+        [[  0,  1, -1],[  7,-17,-17]],
+        [[  1,  0,  1],[ 17, -7,-17]],
+        [[ -1, -1,  0],[ 17,-17, -7]],
+        [[  0, -1, -1],[ -7, 17,-17]],
+        [[ -1,  0,  1],[-17,  7,-17]],
+        [[ -1, -1,  0],[-17, 17, -7]],
+        [[  0, -1,  1],[  7, 17, 17]],
+        [[  1,  0, -1],[ 17,  7, 17]],
+        [[ -1,  1,  0],[ 17, 17,  7]],
+        [[  0,  1,  1],[ -7,-17, 17]],
+        [[ -1,  0, -1],[-17, -7, 17]],
+        [[ -1,  1,  0],[-17,-17,  7]],
+        [[  0, -1,  1],[  7,-17,-17]],
+        [[ -1,  0, -1],[ 17, -7,-17]],
+        [[  1,  1,  0],[ 17,-17, -7]],
+        [[  0,  1,  1],[ -7, 17,-17]],
+        [[  1,  0, -1],[-17,  7,-17]],
+        [[  1,  1,  0],[-17, 17, -7]],
+        ],dtype=float),
+        np.array([
+        [[  1,  1, -1],[ 12,  5, 17]],
+        [[ -1,  1,  1],[ 17, 12,  5]],
+        [[  1, -1,  1],[  5, 17, 12]],
+        [[ -1, -1, -1],[-12, -5, 17]],
+        [[  1, -1,  1],[-17,-12,  5]],
+        [[  1, -1, -1],[ -5,-17, 12]],
+        [[ -1,  1, -1],[ 12, -5,-17]],
+        [[  1,  1,  1],[ 17,-12, -5]],
+        [[ -1, -1,  1],[  5,-17,-12]],
+        [[  1, -1, -1],[-12,  5,-17]],
+        [[ -1, -1,  1],[-17, 12, -5]],
+        [[ -1, -1, -1],[ -5, 17,-12]],
+        [[  1, -1,  1],[ 12, 17,  5]],
+        [[  1,  1, -1],[  5, 12, 17]],
+        [[ -1,  1,  1],[ 17,  5, 12]],
+        [[ -1,  1,  1],[-12,-17,  5]],
+        [[ -1, -1, -1],[ -5,-12, 17]],
+        [[ -1,  1, -1],[-17, -5, 12]],
+        [[ -1, -1,  1],[ 12,-17, -5]],
+        [[ -1,  1, -1],[  5,-12,-17]],
+        [[  1,  1,  1],[ 17, -5,-12]],
+        [[  1,  1,  1],[-12, 17, -5]],
+        [[  1, -1, -1],[ -5, 12,-17]],
+        [[  1,  1, -1],[-17,  5,-12]],
+        ],dtype=float),
+    ],
+    'cI-->cF' : [
+        np.array([
+        [[  1,  1, -1],[ 12,  5, 17]],
+        [[ -1,  1,  1],[ 17, 12,  5]],
+        [[  1, -1,  1],[  5, 17, 12]],
+        [[ -1, -1, -1],[-12, -5, 17]],
+        [[  1, -1,  1],[-17,-12,  5]],
+        [[  1, -1, -1],[ -5,-17, 12]],
+        [[ -1,  1, -1],[ 12, -5,-17]],
+        [[  1,  1,  1],[ 17,-12, -5]],
+        [[ -1, -1,  1],[  5,-17,-12]],
+        [[  1, -1, -1],[-12,  5,-17]],
+        [[ -1, -1,  1],[-17, 12, -5]],
+        [[ -1, -1, -1],[ -5, 17,-12]],
+        [[  1, -1,  1],[ 12, 17,  5]],
+        [[  1,  1, -1],[  5, 12, 17]],
+        [[ -1,  1,  1],[ 17,  5, 12]],
+        [[ -1,  1,  1],[-12,-17,  5]],
+        [[ -1, -1, -1],[ -5,-12, 17]],
+        [[ -1,  1, -1],[-17, -5, 12]],
+        [[ -1, -1,  1],[ 12,-17, -5]],
+        [[ -1,  1, -1],[  5,-12,-17]],
+        [[  1,  1,  1],[ 17, -5,-12]],
+        [[  1,  1,  1],[-12, 17, -5]],
+        [[  1, -1, -1],[ -5, 12,-17]],
+        [[  1,  1, -1],[-17,  5,-12]],
+        ],dtype=float),
+        np.array([
+        [[  0,  1, -1],[  7, 17, 17]],
+        [[ -1,  0,  1],[ 17,  7, 17]],
+        [[  1, -1,  0],[ 17, 17,  7]],
+        [[  0, -1, -1],[ -7,-17, 17]],
+        [[  1,  0,  1],[-17, -7, 17]],
+        [[  1, -1,  0],[-17,-17,  7]],
+        [[  0,  1, -1],[  7,-17,-17]],
+        [[  1,  0,  1],[ 17, -7,-17]],
+        [[ -1, -1,  0],[ 17,-17, -7]],
+        [[  0, -1, -1],[ -7, 17,-17]],
+        [[ -1,  0,  1],[-17,  7,-17]],
+        [[ -1, -1,  0],[-17, 17, -7]],
+        [[  0, -1,  1],[  7, 17, 17]],
+        [[  1,  0, -1],[ 17,  7, 17]],
+        [[ -1,  1,  0],[ 17, 17,  7]],
+        [[  0,  1,  1],[ -7,-17, 17]],
+        [[ -1,  0, -1],[-17, -7, 17]],
+        [[ -1,  1,  0],[-17,-17,  7]],
+        [[  0, -1,  1],[  7,-17,-17]],
+        [[ -1,  0, -1],[ 17, -7,-17]],
+        [[  1,  1,  0],[ 17,-17, -7]],
+        [[  0,  1,  1],[ -7, 17,-17]],
+        [[  1,  0, -1],[-17,  7,-17]],
+        [[  1,  1,  0],[-17, 17, -7]],
+        ],dtype=float),
+    ],
+  },
+  'NW': { # https://doi.org/10.1016/j.matchar.2004.12.015
+    'cF-->cI' : [
+        np.array([
+        [[ 2,-1,-1],[ 1, 1, 1]],
+        [[-1, 2,-1],[ 1, 1, 1]],
+        [[-1,-1, 2],[ 1, 1, 1]],
+
+        [[-2,-1,-1],[-1, 1, 1]],
+        [[ 1, 2,-1],[-1, 1, 1]],
+        [[ 1,-1, 2],[-1, 1, 1]],
+
+        [[ 2, 1,-1],[ 1,-1, 1]],
+        [[-1,-2,-1],[ 1,-1, 1]],
+        [[-1, 1, 2],[ 1,-1, 1]],
+
+        [[ 2,-1, 1],[ 1, 1,-1]],
+        [[-1, 2, 1],[ 1, 1,-1]],
+        [[-1,-1,-2],[ 1, 1,-1]],
+        ],dtype=float),
+        np.broadcast_to(np.array([[ 0,-1, 1],[ 0, 1, 1]],dtype=float),
+                        (12,2,3)),
+    ],
+    'cI-->cF' : [
+        np.repeat(np.array([
+            [[ 0, 1,-1],[ 0, 1, 1]],
+            [[ 0, 1, 1],[ 0, 1,-1]],
+            [[ 1, 0,-1],[ 1, 0, 1]],
+            [[ 1, 0, 1],[ 1, 0,-1]],
+            [[ 1,-1, 0],[ 1, 1, 0]],
+            [[ 1, 1, 0],[ 1,-1, 0]],
+            ],dtype=float),
+            2,axis=0),
+        np.tile(np.array([
+            [[ 2,-1,-1],[ 1, 1, 1]],
+            [[-2, 1, 1],[ 1, 1, 1]],
+            ],dtype=float),
+            (6,1,1)),
+    ],
+  },
+  'Pitsch': { # https://doi.org/10.1080/14786435908238253
+    'cF-->cI' : [
+        np.repeat(np.array([
+        [[ 0, 1, 1],[ 1, 0, 0]],
+        [[ 0, 1,-1],[ 1, 0, 0]],
+        [[ 1, 0, 1],[ 0, 1, 0]],
+        [[ 1, 0,-1],[ 0, 1, 0]],
+        [[ 1, 1, 0],[ 0, 0, 1]],
+        [[ 1,-1, 0],[ 0, 0, 1]],
+        ],dtype=float),
+        2,axis=0),
+        np.tile(np.array([
+        [[ 1, 1,-1],[ 0, 1, 1]],
+        [[-1, 1,-1],[ 0, 1, 1]],
+        ],dtype=float),
+        (6,1,1)),
+    ],
+    'cI-->cF' : [
+        np.array([
+        [[ 1, 1,-1],[ 0, 1, 1]],
+        [[ 1,-1, 1],[ 0, 1, 1]],
+        [[ 1, 1, 1],[ 0, 1,-1]],
+        [[-1, 1, 1],[ 0, 1,-1]],
+        [[ 1, 1,-1],[ 1, 0, 1]],
+        [[ 1,-1,-1],[ 1, 0, 1]],
+        [[ 1, 1, 1],[ 1, 0,-1]],
+        [[ 1,-1, 1],[ 1, 0,-1]],
+        [[ 1,-1, 1],[ 1, 1, 0]],
+        [[ 1,-1,-1],[ 1, 1, 0]],
+        [[ 1, 1, 1],[ 1,-1, 0]],
+        [[ 1, 1,-1],[ 1,-1, 0]],
+        ],dtype=float),
+        np.broadcast_to(np.array([[ 1, 1, 0],[ 0, 0, 1]],dtype=float),
+                        (12,2,3)),
+    ],
+  },
+  'Bain': { # https://doi.org/10.1107/S0021889805038276
+    'cF-->cI' : [
+        np.array([
+        [[ 0, 1, 0],[ 1, 0, 0]],
+        [[ 0, 0, 1],[ 0, 1, 0]],
+        [[ 1, 0, 0],[ 0, 0, 1]],
+        ],dtype=float),
+        np.broadcast_to(np.array([[ 1, 1, 0],[ 0, 0, 1]],dtype=float),
+                        (3,2,3)),
+    ],
+    'cI-->cF' : [
+        np.array([
+        [[ 0, 1, 1],[ 1, 0, 0]],
+        [[ 1, 0, 1],[ 0, 1, 0]],
+        [[ 1, 1, 0],[ 0, 0, 1]],
+        ],dtype=float),
+        np.broadcast_to(np.array([[ 1, 0, 0],[ 0, 0, 1]],dtype=float),
+                        (3,2,3)),
+    ]
+  },
+  'Burgers' : { # https://doi.org/10.1016/S0031-8914(34)80244-3
+    'cI-->hP' : [
+        np.array([
+        [[ 1, 1,-1],[ 0, 1, 1]],
+        [[ 1,-1, 1],[ 0, 1, 1]],
+        [[ 1, 1, 1],[ 0, 1,-1]],
+        [[-1, 1, 1],[ 0, 1,-1]],
+        [[ 1, 1,-1],[ 1, 0, 1]],
+        [[ 1,-1,-1],[ 1, 0, 1]],
+        [[ 1, 1, 1],[ 1, 0,-1]],
+        [[ 1,-1, 1],[ 1, 0,-1]],
+        [[ 1,-1, 1],[ 1, 1, 0]],
+        [[ 1,-1,-1],[ 1, 1, 0]],
+        [[ 1, 1, 1],[ 1,-1, 0]],
+        [[ 1, 1,-1],[ 1,-1, 0]],
+        ],dtype=float),
+        np.broadcast_to(np.array([[ 2,-1,-1, 0],[ 0, 0, 0, 1]],dtype=float),
+                        (12,2,4)),
+    ],
+    'hP-->cI' : [
+        np.repeat(np.array([
+        [[ 2,-1,-1, 0],[ 0, 0, 0, 1]],
+        [[-1, 2,-1, 0],[ 0, 0, 0, 1]],
+        [[-1,-1, 2, 0],[ 0, 0, 0, 1]],
+        ],dtype=float),
+        2,axis=0),
+        np.tile(np.array([
+        [[ 1, 1,-1],[ 0, 1, 1]],
+        [[-1, 1,-1],[ 0, 1, 1]],
+        ],dtype=float),
+        (3,1,1)),
+    ]
+  },
+}
 
 class Crystal():
     """
@@ -358,7 +489,7 @@ class Crystal():
         if lattice is not None and family is not None and family != lattice_symmetries[lattice]:
             raise KeyError(f'incompatible family "{family}" for lattice "{lattice}"')
 
-        self.family = lattice_symmetries[lattice] if family is None else family
+        self.family  = lattice_symmetries[lattice] if family is None else family
         self.lattice = lattice
 
         if self.lattice is not None:
@@ -428,20 +559,20 @@ class Crystal():
             Crystal to check for equality.
 
         """
-        return NotImplemented if not isinstance(other, Crystal) else \
+        return (NotImplemented if not isinstance(other, Crystal) else
-               self.lattice == other.lattice and \
+                self.lattice == other.lattice and
-               self.parameters == other.parameters and \
+                self.parameters == other.parameters and
-               self.family == other.family
+                self.family == other.family)                                                        # type: ignore
 
     @property
-    def parameters(self):
+    def parameters(self) -> Optional[Tuple]:
         """Return lattice parameters a, b, c, alpha, beta, gamma."""
-        if hasattr(self,'a'): return (self.a,self.b,self.c,self.alpha,self.beta,self.gamma)
+        return (self.a,self.b,self.c,self.alpha,self.beta,self.gamma) if hasattr(self,'a') else None
 
     @property
-    def immutable(self):
+    def immutable(self) -> Dict[str, float]:
         """Return immutable lattice parameters."""
-        _immutable = {
+        _immutable: Dict[CrystalFamily, Dict[str,float]] = {
             'cubic': {
                          'b': 1.0,
                          'c': 1.0,
@@ -476,9 +607,9 @@ class Crystal():
 
 
     @property
-    def orientation_relationships(self):
+    def orientation_relationships(self) -> List[str]:
         """Return labels of orientation relationships."""
-        return [k for k,v in orientation_relationships.items() if self.lattice in v]
+        return [k for k,v in orientation_relationships.items() if np.any([m.startswith(str(self.lattice)) for m in v])]
 
 
     @property
@@ -671,9 +802,9 @@ class Crystal():
 
 
     @property
-    def lattice_points(self):
+    def lattice_points(self) -> np.ndarray:
         """Return lattice points."""
-        _lattice_points = {
+        _lattice_points: Dict[str, List] = {
                 'P': [
                      ],
                 'S': [
@@ -694,8 +825,8 @@ class Crystal():
 
         if self.lattice is None: raise KeyError('no lattice type specified')
         return np.array([[0,0,0]]
-                        + _lattice_points.get(self.lattice if self.lattice == 'hP' else \
+                        + _lattice_points.get(self.lattice if self.lattice == 'hP' else
-                                              self.lattice[-1],None),dtype=float)
+                                              self.lattice[-1],[]),dtype=float)
 
     def to_lattice(self, *,
                    direction: Optional[FloatSequence] = None,
@@ -753,7 +884,7 @@ class Crystal():
         Crystal frame vector (reciprocal space) of Titanium along (1,0,0) plane normal:
 
         >>> import damask
-        >>> Ti = damask.Crystal(lattice='hP', a=0.295e-9, c=0.469e-9)
+        >>> Ti = damask.Crystal(lattice='hP', a=295e-12, c=469e-12)
         >>> Ti.to_frame(hkl=(1, 0, 0))
         array([ 3.38983051e+09,  1.95711956e+09, -4.15134508e-07])
 
@@ -782,7 +913,7 @@ class Crystal():
             Directions and planes of deformation mode families.
 
         """
-        _kinematics: Dict[BravaisLattice, Dict[CrystalKinematics, List[np.ndarray]]] = {
+        _kinematics: Dict[Optional[BravaisLattice], Dict[CrystalKinematics, List[np.ndarray]]] = {
             'cF': {
                 'slip': [np.array([
                            [ 0,+1,-1, +1,+1,+1],
@@ -1025,7 +1156,8 @@ class Crystal():
 
 
     def relation_operations(self,
-                            model: str) -> Tuple[BravaisLattice, Rotation]:
+                            model: str,
+                            target = None) -> Tuple[BravaisLattice, Rotation]:
         """
         Crystallographic orientation relationships for phase transformations.
 
@@ -1033,6 +1165,10 @@ class Crystal():
         ----------
         model : str
             Name of orientation relationship.
+        target : Crystal, optional
+            Crystal to transform to.
+            Providing this parameter allows specification of non-standard lattice parameters.
+            Default is inferred from selected model and uses standard lattice parameters.
 
         Returns
         -------
@@ -1057,20 +1193,27 @@ class Crystal():
         https://doi.org/10.1016/j.actamat.2004.11.021
 
         """
-        my_relationships = {k:v for k,v in orientation_relationships.items() if self.lattice in v}
+        m_l: BravaisLattice
-        if model not in my_relationships:
+        o_l: BravaisLattice
+
+        if model not in self.orientation_relationships:
             raise KeyError(f'unknown orientation relationship "{model}"')
-        r = my_relationships[model]
 
-        sl = self.lattice
+        sep = '-->'
-        ol = (set(r)-{sl}).pop()
+        search = self.lattice+sep+('' if target is None else target.lattice)                        # type: ignore
-        m = r[sl]
+        transform = [t for t in orientation_relationships[model].keys() if t.startswith(search)]    # type: ignore
-        o = r[ol]
 
-        p_,_p = np.zeros(m.shape[:-1]+(3,)),np.zeros(o.shape[:-1]+(3,))
+        if len(transform) != 1:
-        p_[...,0,:] = m[...,0,:] if m.shape[-1] == 3 else util.Bravais_to_Miller(uvtw=m[...,0,0:4])
+            raise ValueError(f'invalid target lattice "{search.split(sep)[1]}"')
-        p_[...,1,:] = m[...,1,:] if m.shape[-1] == 3 else util.Bravais_to_Miller(hkil=m[...,1,0:4])
-        _p[...,0,:] = o[...,0,:] if o.shape[-1] == 3 else util.Bravais_to_Miller(uvtw=o[...,0,0:4])
-        _p[...,1,:] = o[...,1,:] if o.shape[-1] == 3 else util.Bravais_to_Miller(hkil=o[...,1,0:4])
 
-        return (ol,Rotation.from_parallel(p_,_p))
+        m_l,o_l = transform[0].split(sep)                                                           # type: ignore
+        m_p,o_p = orientation_relationships[model][m_l+sep+o_l]
+        other = Crystal(lattice=o_l) if target is None else target
+        m_p = np.stack((self.to_frame(uvw=m_p[:,0] if len(m_p[0,0])==3 else util.Bravais_to_Miller(uvtw=m_p[:,0])),
+                        self.to_frame(hkl=m_p[:,1] if len(m_p[0,1])==3 else util.Bravais_to_Miller(hkil=m_p[:,1]))),
+                        axis=1)
+        o_p = np.stack((other.to_frame(uvw=o_p[:,0] if len(o_p[0,0])==3 else util.Bravais_to_Miller(uvtw=o_p[:,0])),
+                        other.to_frame(hkl=o_p[:,1] if len(o_p[0,1])==3 else util.Bravais_to_Miller(hkil=o_p[:,1]))),
+                        axis=1)
+
+        return (o_l,Rotation.from_parallel(a=m_p,b=o_p))

python/damask/_geomgrid.py

@@ -28,7 +28,7 @@ def numba_njit_wrapper(**kwargs):
     return (lambda function: nb.njit(function) if nb else function)
 
 
-class Grid:
+class GeomGrid:
     """
     Geometry definition for grid solvers.
 
@@ -89,7 +89,7 @@ class Grid:
                ]+(['initial_conditions:']+[f'  - {f}' for f in self.initial_conditions] if self.initial_conditions else []))
 
 
-    def __copy__(self) -> 'Grid':
+    def __copy__(self) -> 'GeomGrid':
         """
         Return deepcopy(self).
 
@@ -110,11 +110,11 @@ class Grid:
 
         Parameters
         ----------
-        other : damask.Grid
+        other : damask.GeomGrid
-            Grid to compare self against.
+            GeomGrid to compare self against.
 
         """
-        if not isinstance(other, Grid):
+        if not isinstance(other, GeomGrid):
             return NotImplemented
         return bool(    np.allclose(other.size,self.size)
                     and np.allclose(other.origin,self.origin)
@@ -197,38 +197,84 @@ class Grid:
 
 
     @staticmethod
-    def load(fname: Union[str, Path]) -> 'Grid':
+    def _load(fname: Union[str, Path], label: str) -> 'GeomGrid':
         """
         Load from VTK ImageData file.
 
         Parameters
         ----------
         fname : str or pathlib.Path
-            Grid file to read.
+            VTK ImageData file to read.
             Valid extension is .vti, which will be appended if not given.
+        label : str
+            Label of the dataset containing the material IDs.
 
         Returns
         -------
-        loaded : damask.Grid
+        loaded : damask.GeomGrid
-            Grid-based geometry from file.
+            GeomGrid-based geometry from file.
 
         """
         v = VTK.load(fname if str(fname).endswith('.vti') else str(fname)+'.vti')
         cells = np.array(v.vtk_data.GetDimensions())-1
         bbox  = np.array(v.vtk_data.GetBounds()).reshape(3,2).T
-        ic = {label:v.get(label).reshape(cells,order='F') for label in set(v.labels['Cell Data']) - {'material'}}
+        ic = {l:v.get(l).reshape(cells,order='F') for l in set(v.labels['Cell Data']) - {label}}
 
-        return Grid(material = v.get('material').reshape(cells,order='F'),
+        return GeomGrid(material = v.get(label).reshape(cells,order='F'),
-                    size     = bbox[1] - bbox[0],
+                        size     = bbox[1] - bbox[0],
-                    origin   = bbox[0],
+                        origin   = bbox[0],
-                    initial_conditions = ic,
+                        initial_conditions = ic,
-                    comments = v.comments,
+                        comments = v.comments,
-                   )
+                       )
+
+    @staticmethod
+    def load(fname: Union[str, Path]) -> 'GeomGrid':
+        """
+        Load from VTK ImageData file with material IDs stored as 'material'.
+
+        Parameters
+        ----------
+        fname : str or pathlib.Path
+            GeomGrid file to read.
+            Valid extension is .vti, which will be appended if not given.
+
+        Returns
+        -------
+        loaded : damask.GeomGrid
+            GeomGrid-based geometry from file.
+
+        """
+        return GeomGrid._load(fname,'material')
+
+
+    @staticmethod
+    def load_SPPARKS(fname: Union[str, Path]) -> 'GeomGrid':
+        """
+        Load from SPPARKS VTK dump.
+
+        Parameters
+        ----------
+        fname : str or pathlib.Path
+            SPPARKS VTK dump file to read.
+            Valid extension is .vti, which will be appended if not given.
+
+        Returns
+        -------
+        loaded : damask.GeomGrid
+            GeomGrid-based geometry from file.
+
+        Notes
+        -----
+        A SPPARKS VTI dump is equivalent to a DAMASK VTI file,
+        but stores the materialID information as 'Spin' rather than 'material'.
+
+        """
+        return GeomGrid._load(fname,'Spin')
 
 
     @typing.no_type_check
     @staticmethod
-    def load_ASCII(fname)-> 'Grid':
+    def load_ASCII(fname)-> 'GeomGrid':
         """
         Load from geom file.
 
@@ -242,8 +288,8 @@ class Grid:
 
         Returns
         -------
-        loaded : damask.Grid
+        loaded : damask.GeomGrid
-            Grid-based geometry from file.
+            GeomGrid-based geometry from file.
 
         """
         warnings.warn('Support for ASCII-based geom format will be removed in DAMASK 3.0.0', DeprecationWarning,2)
@@ -296,14 +342,15 @@ class Grid:
         if not np.any(np.mod(material,1) != 0.0):                                                   # no float present
             material = material.astype(np.int64) - (1 if material.min() > 0 else 0)
 
-        return Grid(material = material.reshape(cells,order='F'),
+        return GeomGrid(material = material.reshape(cells,order='F'),
-                    size     = size,
+                        size     = size,
-                    origin   = origin,
+                        origin   = origin,
-                    comments = comments)
+                        comments = comments,
+                       )
 
 
     @staticmethod
-    def load_Neper(fname: Union[str, Path]) -> 'Grid':
+    def load_Neper(fname: Union[str, Path]) -> 'GeomGrid':
         """
         Load from Neper VTK file.
 
@@ -314,8 +361,8 @@ class Grid:
 
         Returns
         -------
-        loaded : damask.Grid
+        loaded : damask.GeomGrid
-            Grid-based geometry from file.
+            GeomGrid-based geometry from file.
 
         Notes
         -----
@@ -330,7 +377,7 @@ class Grid:
         >>> N_grains = 20
         >>> cells = (32,32,32)
         >>> damask.util.run(f'neper -T -n {N_grains} -tesrsize {cells[0]}:{cells[1]}:{cells[2]} -periodicity all -format vtk')
-        >>> damask.Grid.load_Neper(f'n{N_grains}-id1.vtk').renumber()
+        >>> damask.GeomGrid.load_Neper(f'n{N_grains}-id1.vtk').renumber()
         cells:  32 × 32 × 32
         size:   1.0 × 1.0 × 1.0 m³
         origin: 0.0   0.0   0.0 m
@@ -341,11 +388,11 @@ class Grid:
         cells = np.array(v.vtk_data.GetDimensions())-1
         bbox  = np.array(v.vtk_data.GetBounds()).reshape(3,2).T
 
-        return Grid(material = v.get('MaterialId').reshape(cells,order='F').astype('int32',casting='unsafe'),
+        return GeomGrid(material = v.get('MaterialId').reshape(cells,order='F').astype('int32',casting='unsafe'),
-                    size     = bbox[1] - bbox[0],
+                        size     = bbox[1] - bbox[0],
-                    origin   = bbox[0],
+                        origin   = bbox[0],
-                    comments = util.execution_stamp('Grid','load_Neper'),
+                        comments = util.execution_stamp('GeomGrid','load_Neper'),
-                   )
+                       )
 
 
     @staticmethod
@@ -354,7 +401,7 @@ class Grid:
                      cell_data: Optional[str] = None,
                      phases: str = 'Phases',
                      Euler_angles: str = 'EulerAngles',
-                     base_group: Optional[str] = None) -> 'Grid':
+                     base_group: Optional[str] = None) -> 'GeomGrid':
         """
         Load DREAM.3D (HDF5) file.
 
@@ -389,8 +436,8 @@ class Grid:
 
         Returns
         -------
-        loaded : damask.Grid
+        loaded : damask.GeomGrid
-            Grid-based geometry from file.
+            GeomGrid-based geometry from file.
 
         Notes
         -----
@@ -418,17 +465,17 @@ class Grid:
             else:
                 ma = f['/'.join([b,c,feature_IDs])][()].flatten()
 
-        return Grid(material = ma.reshape(cells,order='F'),
+        return GeomGrid(material = ma.reshape(cells,order='F'),
-                    size     = size,
+                        size     = size,
-                    origin   = origin,
+                        origin   = origin,
-                    comments = util.execution_stamp('Grid','load_DREAM3D'),
+                        comments = util.execution_stamp('GeomGrid','load_DREAM3D'),
-                   )
+                       )
 
 
     @staticmethod
     def from_table(table: Table,
                    coordinates: str,
-                   labels: Union[str, Sequence[str]]) -> 'Grid':
+                   labels: Union[str, Sequence[str]]) -> 'GeomGrid':
         """
         Create grid from ASCII table.
 
@@ -445,8 +492,8 @@ class Grid:
 
         Returns
         -------
-        new : damask.Grid
+        new : damask.GeomGrid
-            Grid-based geometry from values in table.
+            GeomGrid-based geometry from values in table.
 
         """
         cells,size,origin = grid_filters.cellsSizeOrigin_coordinates0_point(table.get(coordinates))
@@ -457,11 +504,11 @@ class Grid:
         ma = np.arange(cells.prod()) if len(unique) == cells.prod() else \
              np.arange(unique.size)[np.argsort(pd.unique(unique_inverse))][unique_inverse]
 
-        return Grid(material = ma.reshape(cells,order='F'),
+        return GeomGrid(material = ma.reshape(cells,order='F'),
-                    size     = size,
+                        size     = size,
-                    origin   = origin,
+                        origin   = origin,
-                    comments = util.execution_stamp('Grid','from_table'),
+                        comments = util.execution_stamp('GeomGrid','from_table'),
-                   )
+                       )
 
 
     @staticmethod
@@ -487,9 +534,11 @@ class Grid:
         size : sequence of float, len (3)
             Edge lengths of the grid in meter.
         seeds : numpy.ndarray of float, shape (:,3)
-            Position of the seed points in meter. All points need to lay within the box.
+            Position of the seed points in meter. All points need
+            to lay within the box [(0,0,0),size].
         weights : sequence of float, len (seeds.shape[0])
-            Weights of the seeds. Setting all weights to 1.0 gives a standard Voronoi tessellation.
+            Weights of the seeds. Setting all weights to 1.0 gives a
+            standard Voronoi tessellation.
         material : sequence of int, len (seeds.shape[0]), optional
             Material ID of the seeds.
             Defaults to None, in which case materials are consecutively numbered.
@@ -498,8 +547,8 @@ class Grid:
 
         Returns
         -------
-        new : damask.Grid
+        new : damask.GeomGrid
-            Grid-based geometry from tessellation.
+            GeomGrid-based geometry from tessellation.
 
         """
         weights_p: FloatSequence
@@ -515,17 +564,17 @@ class Grid:
         coords = grid_filters.coordinates0_point(cells,size).reshape(-1,3)
 
         pool = mp.Pool(int(os.environ.get('OMP_NUM_THREADS',4)))
-        result = pool.map_async(partial(Grid._find_closest_seed,seeds_p,weights_p), coords)
+        result = pool.map_async(partial(GeomGrid._find_closest_seed,seeds_p,weights_p), coords)
         pool.close()
         pool.join()
         material_ = np.array(result.get()).reshape(cells)
 
         if periodic: material_ %= len(weights)
 
-        return Grid(material = material_ if material is None else np.array(material)[material_],
+        return GeomGrid(material = material_ if material is None else np.array(material)[material_],
-                    size     = size,
+                        size     = size,
-                    comments = util.execution_stamp('Grid','from_Laguerre_tessellation'),
+                        comments = util.execution_stamp('GeomGrid','from_Laguerre_tessellation'),
-                   )
+                       )
 
 
     @staticmethod
@@ -533,7 +582,7 @@ class Grid:
                                   size: FloatSequence,
                                   seeds: np.ndarray,
                                   material: Optional[IntSequence] = None,
-                                  periodic: bool = True) -> 'Grid':
+                                  periodic: bool = True) -> 'GeomGrid':
         """
         Create grid from Voronoi tessellation.
 
@@ -544,7 +593,8 @@ class Grid:
         size : sequence of float, len (3)
             Edge lengths of the grid in meter.
         seeds : numpy.ndarray of float, shape (:,3)
-            Position of the seed points in meter. All points need to lay within the box.
+            Position of the seed points in meter. All points need
+            to lay within the box [(0,0,0),size].
         material : sequence of int, len (seeds.shape[0]), optional
             Material ID of the seeds.
             Defaults to None, in which case materials are consecutively numbered.
@@ -553,8 +603,8 @@ class Grid:
 
         Returns
         -------
-        new : damask.Grid
+        new : damask.GeomGrid
-            Grid-based geometry from tessellation.
+            GeomGrid-based geometry from tessellation.
 
         """
         coords = grid_filters.coordinates0_point(cells,size).reshape(-1,3)
@@ -565,10 +615,10 @@ class Grid:
         except TypeError:
             material_ = tree.query(coords, n_jobs = int(os.environ.get('OMP_NUM_THREADS',4)))[1]    # scipy <1.6
 
-        return Grid(material = (material_ if material is None else np.array(material)[material_]).reshape(cells),
+        return GeomGrid(material = (material_ if material is None else np.array(material)[material_]).reshape(cells),
-                    size     = size,
+                        size     = size,
-                    comments = util.execution_stamp('Grid','from_Voronoi_tessellation'),
+                        comments = util.execution_stamp('GeomGrid','from_Voronoi_tessellation'),
-                   )
+                       )
 
 
     _minimal_surface = \
@@ -619,7 +669,7 @@ class Grid:
                              surface: str,
                              threshold: float = 0.0,
                              periods: int = 1,
-                             materials: IntSequence = (0,1)) -> 'Grid':
+                             materials: IntSequence = (0,1)) -> 'GeomGrid':
         """
         Create grid from definition of triply-periodic minimal surface.
 
@@ -640,8 +690,8 @@ class Grid:
 
         Returns
         -------
-        new : damask.Grid
+        new : damask.GeomGrid
-            Grid-based geometry from definition of minimal surface.
+            GeomGrid-based geometry from definition of minimal surface.
 
         Notes
         -----
@@ -676,7 +726,7 @@ class Grid:
 
         >>> import numpy as np
         >>> import damask
-        >>> damask.Grid.from_minimal_surface([64]*3,np.ones(3)*1.e-4,'Gyroid')
+        >>> damask.GeomGrid.from_minimal_surface([64]*3,np.ones(3)*1.e-4,'Gyroid')
         cells : 64 × 64 × 64
         size  : 0.0001 × 0.0001 × 0.0001 m³
         origin: 0.0   0.0   0.0 m
@@ -686,7 +736,7 @@ class Grid:
 
         >>> import numpy as np
         >>> import damask
-        >>> damask.Grid.from_minimal_surface([80]*3,np.ones(3)*5.e-4,
+        >>> damask.GeomGrid.from_minimal_surface([80]*3,np.ones(3)*5.e-4,
         ...                                  'Neovius',materials=(1,5))
         cells : 80 × 80 × 80
         size  : 0.0005 × 0.0005 × 0.0005 m³
@@ -698,10 +748,10 @@ class Grid:
                             periods*2.0*np.pi*(np.arange(cells[1])+0.5)/cells[1],
                             periods*2.0*np.pi*(np.arange(cells[2])+0.5)/cells[2],
                             indexing='ij',sparse=True)
-        return Grid(material = np.where(threshold < Grid._minimal_surface[surface](x,y,z),materials[1],materials[0]),
+        return GeomGrid(material = np.where(threshold < GeomGrid._minimal_surface[surface](x,y,z),materials[1],materials[0]),
-                    size     = size,
+                        size     = size,
-                    comments = util.execution_stamp('Grid','from_minimal_surface'),
+                        comments = util.execution_stamp('GeomGrid','from_minimal_surface'),
-                   )
+                       )
 
 
     def save(self,
@@ -778,7 +828,7 @@ class Grid:
     def canvas(self,
                cells: Optional[IntSequence] = None,
                offset: Optional[IntSequence] = None,
-               fill: Optional[int] = None) -> 'Grid':
+               fill: Optional[int] = None) -> 'GeomGrid':
         """
         Crop or enlarge/pad grid.
 
@@ -795,7 +845,7 @@ class Grid:
 
         Returns
         -------
-        updated : damask.Grid
+        updated : damask.GeomGrid
             Updated grid-based geometry.
 
         Examples
@@ -804,7 +854,7 @@ class Grid:
 
         >>> import numpy as np
         >>> import damask
-        >>> g = damask.Grid(np.zeros([32]*3,int),np.ones(3)*1e-3)
+        >>> g = damask.GeomGrid(np.zeros([32]*3,int),np.ones(3)*1e-3)
         >>> g.canvas([32,32,16],[0,0,16])
         cells:  32 × 32 × 16
         size:   0.001 × 0.001 × 0.0005 m³
@@ -824,16 +874,16 @@ class Grid:
 
         canvas[ll[0]:ur[0],ll[1]:ur[1],ll[2]:ur[2]] = self.material[LL[0]:UR[0],LL[1]:UR[1],LL[2]:UR[2]]
 
-        return Grid(material = canvas,
+        return GeomGrid(material = canvas,
-                    size     = self.size/self.cells*np.asarray(canvas.shape),
+                        size     = self.size/self.cells*np.asarray(canvas.shape),
-                    origin   = self.origin+offset_*self.size/self.cells,
+                        origin   = self.origin+offset_*self.size/self.cells,
-                    comments = self.comments+[util.execution_stamp('Grid','canvas')],
+                        comments = self.comments+[util.execution_stamp('GeomGrid','canvas')],
-                   )
+                       )
 
 
     def mirror(self,
                directions: Sequence[str],
-               reflect: bool = False) -> 'Grid':
+               reflect: bool = False) -> 'GeomGrid':
         """
         Mirror grid along given directions.
 
@@ -846,7 +896,7 @@ class Grid:
 
         Returns
         -------
-        updated : damask.Grid
+        updated : damask.GeomGrid
             Updated grid-based geometry.
 
         Examples
@@ -855,7 +905,7 @@ class Grid:
 
         >>> import numpy as np
         >>> import damask
-        >>> (g := damask.Grid(np.arange(4*5*6).reshape([4,5,6]),np.ones(3)))
+        >>> (g := damask.GeomGrid(np.arange(4*5*6).reshape([4,5,6]),np.ones(3)))
         cells:  4 × 5 × 6
         size:   1.0 × 1.0 × 1.0 m³
         origin: 0.0   0.0   0.0 m
@@ -893,15 +943,15 @@ class Grid:
         if 'z' in directions:
             mat = np.concatenate([mat,mat[:,:,limits[0]:limits[1]:-1]],2)
 
-        return Grid(material = mat,
+        return GeomGrid(material = mat,
-                    size     = self.size/self.cells*np.asarray(mat.shape),
+                        size     = self.size/self.cells*np.asarray(mat.shape),
-                    origin   = self.origin,
+                        origin   = self.origin,
-                    comments = self.comments+[util.execution_stamp('Grid','mirror')],
+                        comments = self.comments+[util.execution_stamp('GeomGrid','mirror')],
-                   )
+                       )
 
 
     def flip(self,
-             directions: Sequence[str]) -> 'Grid':
+             directions: Sequence[str]) -> 'GeomGrid':
         """
         Flip grid along given directions.
 
@@ -912,7 +962,7 @@ class Grid:
 
         Returns
         -------
-        updated : damask.Grid
+        updated : damask.GeomGrid
             Updated grid-based geometry.
 
         Examples
@@ -921,7 +971,7 @@ class Grid:
 
         >>> import numpy as np
         >>> import damask
-        >>> (g := damask.Grid(np.arange(4*5*6).reshape([4,5,6]),np.ones(3)))
+        >>> (g := damask.GeomGrid(np.arange(4*5*6).reshape([4,5,6]),np.ones(3)))
         cells:  4 × 5 × 6
         size:   1.0 × 1.0 × 1.0 m³
         origin: 0.0   0.0   0.0 m
@@ -940,16 +990,16 @@ class Grid:
 
         mat = np.flip(self.material, [valid.index(d) for d in directions if d in valid])
 
-        return Grid(material = mat,
+        return GeomGrid(material = mat,
-                    size     = self.size,
+                        size     = self.size,
-                    origin   = self.origin,
+                        origin   = self.origin,
-                    comments = self.comments+[util.execution_stamp('Grid','flip')],
+                        comments = self.comments+[util.execution_stamp('GeomGrid','flip')],
-                   )
+                       )
 
 
     def rotate(self,
                R: Rotation,
-               fill: Optional[int] = None) -> 'Grid':
+               fill: Optional[int] = None) -> 'GeomGrid':
         """
         Rotate grid (possibly extending its bounding box).
 
@@ -963,7 +1013,7 @@ class Grid:
 
         Returns
         -------
-        updated : damask.Grid
+        updated : damask.GeomGrid
             Updated grid-based geometry.
 
         Examples
@@ -972,7 +1022,7 @@ class Grid:
 
         >>> import numpy as np
         >>> import damask
-        >>> (g := damask.Grid(np.arange(4*5*6).reshape([4,5,6]),np.ones(3)))
+        >>> (g := damask.GeomGrid(np.arange(4*5*6).reshape([4,5,6]),np.ones(3)))
         cells:  4 × 5 × 6
         size:   1.0 × 1.0 × 1.0 m³
         origin: 0.0   0.0   0.0 m
@@ -994,15 +1044,15 @@ class Grid:
 
         origin = self.origin-(np.asarray(material.shape)-self.cells)*.5 * self.size/self.cells
 
-        return Grid(material = material,
+        return GeomGrid(material = material,
-                    size     = self.size/self.cells*np.asarray(material.shape),
+                        size     = self.size/self.cells*np.asarray(material.shape),
-                    origin   = origin,
+                        origin   = origin,
-                    comments = self.comments+[util.execution_stamp('Grid','rotate')],
+                        comments = self.comments+[util.execution_stamp('GeomGrid','rotate')],
-                   )
+                       )
 
 
     def scale(self,
-              cells: IntSequence) -> 'Grid':
+              cells: IntSequence) -> 'GeomGrid':
         """
         Scale grid to new cell counts.
 
@@ -1013,7 +1063,7 @@ class Grid:
 
         Returns
         -------
-        updated : damask.Grid
+        updated : damask.GeomGrid
             Updated grid-based geometry.
 
         Examples
@@ -1022,7 +1072,7 @@ class Grid:
 
         >>> import numpy as np
         >>> import damask
-        >>> (g := damask.Grid(np.zeros([32]*3,int),np.ones(3)*1e-4))
+        >>> (g := damask.GeomGrid(np.zeros([32]*3,int),np.ones(3)*1e-4))
         cells:  32 × 32 × 32
         size:   0.0001 × 0.0001 × 0.0001 m³
         origin: 0.0   0.0   0.0 m
@@ -1040,28 +1090,28 @@ class Grid:
                                points=orig,method='nearest',bounds_error=False,fill_value=None)
         new = grid_filters.coordinates0_point(cells,self.size,self.origin)
 
-        return Grid(material = interpolator(values=self.material)(new).astype(int),
+        return GeomGrid(material = interpolator(values=self.material)(new).astype(int),
-                    size     = self.size,
+                        size     = self.size,
-                    origin   = self.origin,
+                        origin   = self.origin,
-                    initial_conditions = {k: interpolator(values=v)(new)
+                        initial_conditions = {k: interpolator(values=v)(new)
-                                          for k,v in self.initial_conditions.items()},
+                                              for k,v in self.initial_conditions.items()},
-                    comments = self.comments+[util.execution_stamp('Grid','scale')],
+                        comments = self.comments+[util.execution_stamp('GeomGrid','scale')],
-                   )
+                       )
 
 
     def assemble(self,
-                 idx: np.ndarray) -> 'Grid':
+                 idx: np.ndarray) -> 'GeomGrid':
         """
         Assemble new grid from index map.
 
         Parameters
         ----------
         idx : numpy.ndarray of int, shape (:,:,:) or (:,:,:,3)
-            Grid of flat indices or coordinate indices.
+            GeomGrid of flat indices or coordinate indices.
 
         Returns
         -------
-        updated : damask.Grid
+        updated : damask.GeomGrid
             Updated grid-based geometry.
             Cell count of resulting grid matches shape of index map.
 
@@ -1070,37 +1120,37 @@ class Grid:
         flat = (idx if len(idx.shape)==3 else grid_filters.ravel_index(idx)).flatten(order='F')
         ic = {k: v.flatten(order='F')[flat].reshape(cells,order='F') for k,v in self.initial_conditions.items()}
 
-        return Grid(material = self.material.flatten(order='F')[flat].reshape(cells,order='F'),
+        return GeomGrid(material = self.material.flatten(order='F')[flat].reshape(cells,order='F'),
-                    size     = self.size,
+                        size     = self.size,
-                    origin   = self.origin,
+                        origin   = self.origin,
-                    initial_conditions = ic,
+                        initial_conditions = ic,
-                    comments = self.comments+[util.execution_stamp('Grid','assemble')],
+                        comments = self.comments+[util.execution_stamp('GeomGrid','assemble')],
-                   )
+                       )
 
 
-    def renumber(self) -> 'Grid':
+    def renumber(self) -> 'GeomGrid':
         """
         Renumber sorted material indices as 0,...,N-1.
 
         Returns
         -------
-        updated : damask.Grid
+        updated : damask.GeomGrid
             Updated grid-based geometry.
 
         """
         _,renumbered = np.unique(self.material,return_inverse=True)
 
-        return Grid(material = renumbered.reshape(self.cells),
+        return GeomGrid(material = renumbered.reshape(self.cells),
-                    size     = self.size,
+                        size     = self.size,
-                    origin   = self.origin,
+                        origin   = self.origin,
-                    initial_conditions = self.initial_conditions,
+                        initial_conditions = self.initial_conditions,
-                    comments = self.comments+[util.execution_stamp('Grid','renumber')],
+                        comments = self.comments+[util.execution_stamp('GeomGrid','renumber')],
-                   )
+                       )
 
 
     def substitute(self,
                    from_material: Union[int,IntSequence],
-                   to_material: Union[int,IntSequence]) -> 'Grid':
+                   to_material: Union[int,IntSequence]) -> 'GeomGrid':
         """
         Substitute material indices.
 
@@ -1113,7 +1163,7 @@ class Grid:
 
         Returns
         -------
-        updated : damask.Grid
+        updated : damask.GeomGrid
             Updated grid-based geometry.
 
         """
@@ -1122,21 +1172,21 @@ class Grid:
                        to_material if isinstance(to_material,(Sequence,np.ndarray)) else [to_material]): # ToDo Python 3.10 has strict mode for zip
             material[self.material==f] = t
 
-        return Grid(material = material,
+        return GeomGrid(material = material,
-                    size     = self.size,
+                        size     = self.size,
-                    origin   = self.origin,
+                        origin   = self.origin,
-                    initial_conditions = self.initial_conditions,
+                        initial_conditions = self.initial_conditions,
-                    comments = self.comments+[util.execution_stamp('Grid','substitute')],
+                        comments = self.comments+[util.execution_stamp('GeomGrid','substitute')],
-                   )
+                       )
 
 
-    def sort(self) -> 'Grid':
+    def sort(self) -> 'GeomGrid':
         """
         Sort material indices such that min(material ID) is located at (0,0,0).
 
         Returns
         -------
-        updated : damask.Grid
+        updated : damask.GeomGrid
             Updated grid-based geometry.
 
         """
@@ -1145,12 +1195,12 @@ class Grid:
         sort_idx = np.argsort(from_ma)
         ma = np.unique(a)[sort_idx][np.searchsorted(from_ma,a,sorter = sort_idx)]
 
-        return Grid(material = ma.reshape(self.cells,order='F'),
+        return GeomGrid(material = ma.reshape(self.cells,order='F'),
-                    size     = self.size,
+                        size     = self.size,
-                    origin   = self.origin,
+                        origin   = self.origin,
-                    initial_conditions = self.initial_conditions,
+                        initial_conditions = self.initial_conditions,
-                    comments = self.comments+[util.execution_stamp('Grid','sort')],
+                        comments = self.comments+[util.execution_stamp('GeomGrid','sort')],
-                   )
+                       )
 
 
     def clean(self,
@@ -1158,7 +1208,7 @@ class Grid:
               selection: Optional[IntSequence] = None,
               invert_selection: bool = False,
               periodic: bool = True,
-              rng_seed: Optional[NumpyRngSeed] = None) -> 'Grid':
+              rng_seed: Optional[NumpyRngSeed] = None) -> 'GeomGrid':
         """
         Smooth grid by selecting most frequent material ID within given stencil at each location.
 
@@ -1179,7 +1229,7 @@ class Grid:
 
         Returns
         -------
-        updated : damask.Grid
+        updated : damask.GeomGrid
             Updated grid-based geometry.
 
         Notes
@@ -1213,12 +1263,12 @@ class Grid:
                                           mode='wrap' if periodic else 'nearest',
                                           extra_keywords=dict(selection=selection_,rng=rng),
                                          ).astype(self.material.dtype)
-        return Grid(material = material,
+        return GeomGrid(material = material,
-                    size     = self.size,
+                        size     = self.size,
-                    origin   = self.origin,
+                        origin   = self.origin,
-                    initial_conditions = self.initial_conditions,
+                        initial_conditions = self.initial_conditions,
-                    comments = self.comments+[util.execution_stamp('Grid','clean')],
+                        comments = self.comments+[util.execution_stamp('GeomGrid','clean')],
-                   )
+                       )
 
 
     def add_primitive(self,
@@ -1228,7 +1278,7 @@ class Grid:
                       fill: Optional[int] = None,
                       R: Rotation = Rotation(),
                       inverse: bool = False,
-                      periodic: bool = True) -> 'Grid':
+                      periodic: bool = True) -> 'GeomGrid':
         """
         Insert a primitive geometric object at a given position.
 
@@ -1258,7 +1308,7 @@ class Grid:
 
         Returns
         -------
-        updated : damask.Grid
+        updated : damask.GeomGrid
             Updated grid-based geometry.
 
         Examples
@@ -1267,7 +1317,7 @@ class Grid:
 
         >>> import numpy as np
         >>> import damask
-        >>> g = damask.Grid(np.zeros([64]*3,int), np.ones(3)*1e-4)
+        >>> g = damask.GeomGrid(np.zeros([64]*3,int), np.ones(3)*1e-4)
         >>> g.add_primitive(np.ones(3)*5e-5,np.ones(3)*5e-5,1)
         cells : 64 × 64 × 64
         size  : 0.0001 × 0.0001 × 0.0001 m³
@@ -1278,7 +1328,7 @@ class Grid:
 
         >>> import numpy as np
         >>> import damask
-        >>> g = damask.Grid(np.zeros([64]*3,int), np.ones(3)*1e-4)
+        >>> g = damask.GeomGrid(np.zeros([64]*3,int), np.ones(3)*1e-4)
         >>> g.add_primitive(np.ones(3,int)*32,np.zeros(3),np.inf)
         cells : 64 × 64 × 64
         size  : 0.0001 × 0.0001 × 0.0001 m³
@@ -1304,14 +1354,14 @@ class Grid:
         if periodic:                                                                                # translate back to center
             mask = np.roll(mask,((c/self.size-0.5)*self.cells).round().astype(np.int64),(0,1,2))
 
-        return Grid(material = np.where(np.logical_not(mask) if inverse else mask,
+        return GeomGrid(material = np.where(np.logical_not(mask) if inverse else mask,
                                         self.material,
                                         np.nanmax(self.material)+1 if fill is None else fill),
-                    size     = self.size,
+                        size     = self.size,
-                    origin   = self.origin,
+                        origin   = self.origin,
-                    initial_conditions = self.initial_conditions,
+                        initial_conditions = self.initial_conditions,
-                    comments = self.comments+[util.execution_stamp('Grid','add_primitive')],
+                        comments = self.comments+[util.execution_stamp('GeomGrid','add_primitive')],
-                   )
+                       )
 
 
     def vicinity_offset(self,
@@ -1319,7 +1369,7 @@ class Grid:
                         offset: Optional[int] = None,
                         selection: Optional[IntSequence] = None,
                         invert_selection: bool = False,
-                        periodic: bool = True) -> 'Grid':
+                        periodic: bool = True) -> 'GeomGrid':
         """
         Offset material ID of points in the vicinity of selected (or just other) material IDs.
 
@@ -1345,7 +1395,7 @@ class Grid:
 
         Returns
         -------
-        updated : damask.Grid
+        updated : damask.GeomGrid
             Updated grid-based geometry.
 
         """
@@ -1377,12 +1427,12 @@ class Grid:
                                       extra_keywords=dict(selection=selection_),
                                      )
 
-        return Grid(material = np.where(mask, self.material + offset_,self.material),
+        return GeomGrid(material = np.where(mask, self.material + offset_,self.material),
-                    size     = self.size,
+                        size     = self.size,
-                    origin   = self.origin,
+                        origin   = self.origin,
-                    initial_conditions = self.initial_conditions,
+                        initial_conditions = self.initial_conditions,
-                    comments = self.comments+[util.execution_stamp('Grid','vicinity_offset')],
+                        comments = self.comments+[util.execution_stamp('GeomGrid','vicinity_offset')],
-                   )
+                       )
 
 
     def get_grain_boundaries(self,

python/damask/_orientation.py

@@ -240,13 +240,6 @@ class Orientation(Rotation,Crystal):
         return self.copy(Rotation(self.quaternion)*Rotation(other.quaternion))
 
 
-    @classmethod
-    @util.extend_docstring(Rotation.from_random,
-                           adopted_parameters=Crystal.__init__)
-    @util.pass_on('rotation', Rotation.from_random, wrapped=__init__)
-    def from_random(cls, **kwargs) -> 'Orientation':
-        return cls(**kwargs)
-
     @classmethod
     @util.extend_docstring(Rotation.from_quaternion,
                            adopted_parameters=Crystal.__init__)
@@ -282,6 +275,13 @@ class Orientation(Rotation,Crystal):
     def from_matrix(cls, **kwargs) -> 'Orientation':
         return cls(**kwargs)
 
+    @classmethod
+    @util.extend_docstring(Rotation.from_parallel,
+                           adopted_parameters=Crystal.__init__)
+    @util.pass_on('rotation', Rotation.from_parallel, wrapped=__init__)
+    def from_parallel(cls, **kwargs) -> 'Orientation':
+        return cls(**kwargs)
+
     @classmethod
     @util.extend_docstring(Rotation.from_Rodrigues_vector,
                            adopted_parameters=Crystal.__init__)
@@ -303,6 +303,20 @@ class Orientation(Rotation,Crystal):
     def from_cubochoric(cls, **kwargs) -> 'Orientation':
         return cls(**kwargs)
 
+    @classmethod
+    @util.extend_docstring(Rotation.from_random,
+                           adopted_parameters=Crystal.__init__)
+    @util.pass_on('rotation', Rotation.from_random, wrapped=__init__)
+    def from_random(cls, **kwargs) -> 'Orientation':
+        return cls(**kwargs)
+
+    @classmethod
+    @util.extend_docstring(Rotation.from_ODF,
+                           adopted_parameters=Crystal.__init__)
+    @util.pass_on('rotation', Rotation.from_ODF, wrapped=__init__)
+    def from_ODF(cls, **kwargs) -> 'Orientation':
+        return cls(**kwargs)
+
     @classmethod
     @util.extend_docstring(Rotation.from_spherical_component,
                            adopted_parameters=Crystal.__init__)
@@ -325,7 +339,7 @@ class Orientation(Rotation,Crystal):
                         hkl: FloatSequence,
                         **kwargs) -> 'Orientation':
         """
-        Initialize orientation object from two crystallographic directions.
+        Initialize orientation object from the crystallographic direction and plane parallel to lab x and z, respectively.
 
         Parameters
         ----------
@@ -855,7 +869,8 @@ class Orientation(Rotation,Crystal):
 
 
     def related(self: MyType,
-                model: str) -> MyType:
+                model: str,
+                target = None) -> MyType:
         """
         All orientations related to self by given relationship model.
 
@@ -863,6 +878,10 @@ class Orientation(Rotation,Crystal):
         ----------
         model : str
             Orientation relationship model selected from self.orientation_relationships.
+        target : Crystal, optional
+            Crystal to transform to.
+            Providing this parameter allows specification of non-standard lattice parameters.
+            Default is inferred from selected model and uses standard lattice parameters.
 
         Returns
         -------
@@ -890,11 +909,10 @@ class Orientation(Rotation,Crystal):
          [0.924 0.000 0.000 0.383]]
 
         """
-        lattice,o = self.relation_operations(model)
+        lattice,o = self.relation_operations(model,target)
-        target = Crystal(lattice=lattice)
+        target = Crystal(lattice=lattice) if target is None else target
-        o = o.broadcast_to(o.shape+self.shape,mode='right')
 
-        return Orientation(rotation=o*Rotation(self.quaternion).broadcast_to(o.shape,mode='left'),
+        return Orientation(rotation=o*Rotation(self.quaternion)[np.newaxis,...],  # type: ignore
                           lattice=lattice,
                           b = self.b if target.ratio['b'] is None else self.a*target.ratio['b'],
                           c = self.c if target.ratio['c'] is None else self.a*target.ratio['c'],

python/damask/_table.py

@@ -57,6 +57,11 @@ class Table:
 
         Test equality of other.
 
+        Parameters
+        ----------
+        other : Table
+            Table to check for equality.
+
         """
         return NotImplemented if not isinstance(other,Table) else \
                self.shapes == other.shapes and self.data.equals(other.data)

python/damask/_typehints.py

@@ -10,8 +10,8 @@ FloatSequence = Union[np.ndarray,Sequence[float]]
 IntSequence = Union[np.ndarray,Sequence[int]]
 StrSequence = Union[np.ndarray,Sequence[str]]
 FileHandle = Union[TextIO, str, Path]
-CrystalFamily = Union[None,Literal['triclinic', 'monoclinic', 'orthorhombic', 'tetragonal', 'hexagonal', 'cubic']]
+CrystalFamily = Literal['triclinic', 'monoclinic', 'orthorhombic', 'tetragonal', 'hexagonal', 'cubic']
-BravaisLattice = Union[None,Literal['aP', 'mP', 'mS', 'oP', 'oS', 'oI', 'oF', 'tP', 'tI', 'hP', 'cP', 'cI', 'cF']]
+BravaisLattice = Literal['aP', 'mP', 'mS', 'oP', 'oS', 'oI', 'oF', 'tP', 'tI', 'hP', 'cP', 'cI', 'cF']
 CrystalKinematics = Literal['slip', 'twin']
 NumpyRngSeed = Union[int, IntSequence, np.random.SeedSequence, np.random.Generator]
 # BitGenerator does not exists in older numpy versions

python/damask/_vtk.py

@@ -457,7 +457,7 @@ class VTK:
             data: Union[None, np.ndarray, np.ma.MaskedArray] = None,
             info: Optional[str] = None,
             *,
-            table: Optional['Table'] = None):
+            table: Optional['Table'] = None) -> 'VTK':
         """
         Add new or replace existing point or cell data.
 
@@ -534,7 +534,6 @@ class VTK:
         else:
             raise TypeError
 
-
         return dup
 
 
@@ -559,20 +558,18 @@ class VTK:
 
         """
         cell_data = self.vtk_data.GetCellData()
-        for a in range(cell_data.GetNumberOfArrays()):
+        if label in [cell_data.GetArrayName(a) for a in range(cell_data.GetNumberOfArrays())]:
-            if cell_data.GetArrayName(a) == label:
+            try:
-                try:
+                return vtk_to_numpy(cell_data.GetArray(label))
-                    return vtk_to_numpy(cell_data.GetArray(a))
+            except AttributeError:
-                except AttributeError:
+                vtk_array = cell_data.GetAbstractArray(label)                                       # string array
-                    vtk_array = cell_data.GetAbstractArray(a)                                       # string array
 
         point_data = self.vtk_data.GetPointData()
-        for a in range(point_data.GetNumberOfArrays()):
+        if label in [point_data.GetArrayName(a) for a in range(point_data.GetNumberOfArrays())]:
-            if point_data.GetArrayName(a) == label:
+            try:
-                try:
+                return vtk_to_numpy(point_data.GetArray(label))
-                    return vtk_to_numpy(point_data.GetArray(a))
+            except AttributeError:
-                except AttributeError:
+                vtk_array = point_data.GetAbstractArray(label)                                      # string array
-                    vtk_array = point_data.GetAbstractArray(a)                                      # string array
 
         try:
             # string array
@@ -581,6 +578,41 @@ class VTK:
             raise KeyError(f'array "{label}" not found')
 
 
+    def delete(self,
+               label: str) -> 'VTK':
+        """
+        Delete either cell or point data.
+
+        Cell data takes precedence over point data, i.e. this
+        function assumes that labels are unique among cell and
+        point data.
+
+        Parameters
+        ----------
+        label : str
+            Data label.
+
+        Returns
+        -------
+        updated : damask.VTK
+            Updated VTK-based geometry.
+
+        """
+        dup = self.copy()
+
+        cell_data = dup.vtk_data.GetCellData()
+        if label in [cell_data.GetArrayName(a) for a in range(cell_data.GetNumberOfArrays())]:
+            dup.vtk_data.GetCellData().RemoveArray(label)
+            return dup
+
+        point_data = self.vtk_data.GetPointData()
+        if label in [point_data.GetArrayName(a) for a in range(point_data.GetNumberOfArrays())]:
+            dup.vtk_data.GetPointData().RemoveArray(label)
+            return dup
+
+        raise KeyError(f'array "{label}" not found')
+
+
     def show(self,
              label: Optional[str] = None,
              colormap: Union[Colormap, str] = 'cividis'):

python/damask/seeds.py

@@ -116,7 +116,7 @@ def from_grid(grid,
 
     Parameters
     ----------
-    grid : damask.Grid
+    grid : damask.GeomGrid
         Grid from which the material IDs are used as seeds.
     selection : (sequence of) int, optional
         Material IDs to consider.
@@ -134,6 +134,12 @@ def from_grid(grid,
     coords, materials : numpy.ndarray, shape (:,3); numpy.ndarray, shape (:)
         Seed coordinates in 3D space, material IDs.
 
+    Notes
+    -----
+    The origin is not considered in order to obtain coordinates
+    in a coordinate system located at the origin. This is expected
+    by damask.GeomGrid.from_Voronoi_tessellation.
+
     Examples
     --------
     Recreate seeds from Voronoi tessellation.
@@ -142,7 +148,7 @@ def from_grid(grid,
     >>> import scipy.spatial
     >>> import damask
     >>> seeds = damask.seeds.from_random(np.ones(3),29,[128]*3)
-    >>> (g := damask.Grid.from_Voronoi_tessellation([128]*3,np.ones(3),seeds))
+    >>> (g := damask.GeomGrid.from_Voronoi_tessellation([128]*3,np.ones(3),seeds))
     cells:  128 × 128 × 128
     size:   1.0 × 1.0 × 1.0 m³
     origin: 0.0   0.0   0.0 m
@@ -166,8 +172,8 @@ def from_grid(grid,
         materials = _np.unique(material[mask])
         coords_ = _np.zeros((materials.size,3),dtype=float)
         for i,mat in enumerate(materials):
-            pc = (2*_np.pi*coords[material[:,0]==mat,:]-grid.origin)/grid.size
+            pc = 2*_np.pi*coords[material[:,0]==mat,:]/grid.size
-            coords_[i] = grid.origin + grid.size / 2 / _np.pi * (_np.pi +
+            coords_[i] = grid.size / 2 / _np.pi * (_np.pi +
                          _np.arctan2(-_np.average(_np.sin(pc),axis=0),
                                      -_np.average(_np.cos(pc),axis=0))) \
                          if periodic else \

python/damask/solver/_marc.py

@@ -4,7 +4,7 @@ import re
 from pathlib import Path
 from typing import Literal
 
-_marc_version = '2023.1'
+_marc_version = '2023.3'
 _marc_root = '/opt/msc'
 _damask_root = str(Path(__file__).parents[3])
 

python/tests/resources/ConfigMaterial/2phase_irregularGrid.dream3d

@@ -1 +1 @@
-../Grid/2phase_irregularGrid.dream3d
+../GeomGrid/2phase_irregularGrid.dream3d

python/tests/resources/ConfigMaterial/2phase_irregularGrid.json

@@ -1 +1 @@
-../Grid/2phase_irregularGrid.json
+../GeomGrid/2phase_irregularGrid.json

python/tests/resources/ConfigMaterial/2phase_irregularGrid.xdmf

@@ -1 +1 @@
-../Grid/2phase_irregularGrid.xdmf
+../GeomGrid/2phase_irregularGrid.xdmf

python/tests/resources/ConfigMaterial/measured.dream3d

@@ -1 +1 @@
-../Grid/measured.dream3d
+../GeomGrid/measured.dream3d

python/tests/resources/ConfigMaterial/measured.xdmf

@@ -1 +1 @@
-../Grid/measured.xdmf
+../GeomGrid/measured.xdmf