ph_mech without current state update

still need to remove many packages from the Ubuntu installation.

.gitattributes

@@ -12,12 +12,12 @@
 *.pbz2 binary
 
 # ignore files from MSC.Marc in language statistics
-install/MarcMentat/**     linguist-vendored
-src/Marc/include/*             linguist-vendored
-install/MarcMentat/apply_DAMASK_modifications.py linguist-vendored=false
+install/MarcMentat/** linguist-vendored
+src/Marc/include/* linguist-vendored
+install/MarcMentat/MSC_modifications.py linguist-vendored=false
 
 # ignore reference files for tests in language statistics
-python/tests/reference/**           linguist-vendored
+python/tests/resources/** linguist-vendored
 
 # ignore deprecated scripts
-processing/legacy/**                linguist-vendored
+processing/legacy/** linguist-vendored

.github/workflows/Fortran.yml

@@ -2,32 +2,32 @@ name: Grid and Mesh Solver
 on: [push]
 
 env:
-  HOMEBREW_NO_ANALYTICS: "ON"     # Make Homebrew installation a little quicker
-  HOMEBREW_NO_AUTO_UPDATE: "ON"
-  HOMEBREW_NO_BOTTLE_SOURCE_FALLBACK: "ON"
-  HOMEBREW_NO_GITHUB_API: "ON"
-  HOMEBREW_NO_INSTALL_CLEANUP: "ON"
+  PETSC_VERSION: '3.20.5'
+  HOMEBREW_NO_ANALYTICS: 'ON'     # Make Homebrew installation a little quicker
+  HOMEBREW_NO_AUTO_UPDATE: 'ON'
+  HOMEBREW_NO_BOTTLE_SOURCE_FALLBACK: 'ON'
+  HOMEBREW_NO_GITHUB_API: 'ON'
+  HOMEBREW_NO_INSTALL_CLEANUP: 'ON'
 
 jobs:
 
-  gcc:
+  gcc_ubuntu:
 
-    runs-on: ${{ matrix.os }}
+    runs-on: ubuntu-22.04
 
     strategy:
       matrix:
-        os: [ubuntu-latest, macos-latest]
-        gcc_v: [9, 10, 11]      # Version of GCC compilers
+        gcc_v: [9, 10, 11, 12, 13]
+      fail-fast: false
 
     env:
       GCC_V: ${{ matrix.gcc_v }}
 
     steps:
 
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
 
-      - name: GCC - Install (Linux)
-        if: contains( matrix.os, 'ubuntu')
+      - name: GCC - Install
         run: |
           sudo add-apt-repository ppa:ubuntu-toolchain-r/test
           sudo apt-get update
@@ -37,53 +37,38 @@ jobs:
           --slave /usr/bin/g++      g++      /usr/bin/g++-${GCC_V} \
           --slave /usr/bin/gcov     gcov     /usr/bin/gcov-${GCC_V}
 
-      - name: GCC - Install (macOS)
-        if: contains( matrix.os, 'macos')
-        run: |
-          brew install gcc@${GCC_V} || brew upgrade gcc@${GCC_V} || true
-          brew link gcc@${GCC_V}
-
       - name: PETSc - Cache download
         id: petsc-download
-        uses: actions/cache@v2
+        uses: actions/cache@v3
         with:
           path: download
-          key: petsc-3.15.4.tar.gz
+          key: petsc-${{ env.PETSC_VERSION }}.tar.gz
 
       - name: PETSc - Download
         if: steps.petsc-download.outputs.cache-hit != 'true'
         run: |
-          wget -q https://ftp.mcs.anl.gov/pub/petsc/release-snapshots/petsc-3.15.4.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-3.15.4.tar.gz -C .
-          export PETSC_DIR=${PWD}/petsc-3.15.4
+          tar -xf download/petsc-${PETSC_VERSION}.tar.gz -C .
+          export PETSC_DIR=${PWD}/petsc-${PETSC_VERSION}
           export PETSC_ARCH=gcc${GCC_V}
           printenv >> $GITHUB_ENV
 
-      - name: PETSc - Cache installation
+      - name: PETSc - Cache Installation
         id: petsc-install
-        uses: actions/cache@v2
+        uses: actions/cache@v3
         with:
-          path: petsc-3.15.4
-          key: petsc-3.15.4-${{ matrix.os }}-gcc${{ matrix.gcc_v }}-${{ hashFiles('**/petscversion.h') }}
+          path: petsc-${{ env.PETSC_VERSION }}
+          key: petsc-${{ env.PETSC_VERSION }}-gcc${{ matrix.gcc_v }}-${{ hashFiles('**/petscversion.h') }}
 
-      - name: PETSc - Install (Linux)
-        if: contains( matrix.os, 'ubuntu')
+      - name: PETSc - Installation
         run: |
-          cd petsc-3.15.4
+          cd petsc-${PETSC_VERSION}
           ./configure --with-fc=gfortran --with-cc=gcc --with-cxx=g++ \
-          --download-mpich --download-fftw --download-hdf5 --download-zlib \
-          --with-mpi-f90module-visibility=0
-          make all
-
-      - name: PETSc - Install (macOS)
-        if: contains( matrix.os, 'macos')
-        run: |
-          cd petsc-3.15.4
-          ./configure --with-fc=gfortran-${GCC_V} --with-cc=gcc-${GCC_V} --with-cxx=g++-${GCC_V} \
-          --download-openmpi --download-fftw --download-hdf5 --download-zlib
+          --download-openmpi --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib \
+          --with-mpi-f90module-visibility=1
           make all
 
       - name: DAMASK - Compile
@@ -97,28 +82,29 @@ jobs:
 
       - name: DAMASK - Run
         run: |
-          ./bin/DAMASK_grid -l tensionX.yaml -g 20grains16x16x16.vti -w examples/grid
+          ./bin/DAMASK_grid -l tensionX.yaml -g 20grains16x16x16.vti -m material.yaml -w examples/grid
+          ./bin/DAMASK_mesh -l tensionZ_3g.yaml -g cube_3grains.msh -m material.yaml -w examples/mesh
+
 
   intel:
 
-    runs-on: [ubuntu-latest]
+    runs-on: ubuntu-22.04
 
     strategy:
-      matrix:
-        intel_v: [classic, llvm]      # Variant of Intel compilers
-
-    env:
-      INTEL_V: ${{ matrix.intel_v }}
+      fail-fast: false
 
     steps:
-      - uses: actions/checkout@v2
+      - 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
-          sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
-          rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
-          echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
+          sudo apt-get remove -y \
+          '^aspnetcore-runtime.*' '^clang.*' '^dotnet.*' '^gfortran.*' '^mono.*' '^llvm.*' '^ruby.*' '^r-cran.*' '^r-base.*' '^dotnet.*' '^apache2.*'
+          sudo apt-get autoremove -y
+          wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB \
+          | gpg --dearmor | sudo tee /usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null
+          echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" \
+          | sudo tee /etc/apt/sources.list.d/oneAPI.list
           sudo apt-get update
           sudo apt-get install \
           intel-basekit \
@@ -129,44 +115,40 @@ jobs:
 
       - name: PETSc - Cache download
         id: petsc-download
-        uses: actions/cache@v2
+        uses: actions/cache@v3
         with:
           path: download
-          key: petsc-3.15.4.tar.gz
+          key: petsc-${{ env.PETSC_VERSION }}.tar.gz
 
       - name: PETSc - Download
         if: steps.petsc-download.outputs.cache-hit != 'true'
         run: |
-          wget -q https://ftp.mcs.anl.gov/pub/petsc/release-snapshots/petsc-3.15.4.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-3.15.4.tar.gz -C .
-          export PETSC_DIR=${PWD}/petsc-3.15.4
-          export PETSC_ARCH=intel-${INTEL_V}
+          tar -xf download/petsc-${PETSC_VERSION}.tar.gz -C .
+          sed -i "1800s/if not os.path.isfile(os.path.join(self.packageDir,self.configureName)):/if True:/g" \
+          ./petsc-${PETSC_VERSION}/config/BuildSystem/config/package.py
+          export PETSC_DIR=${PWD}/petsc-${PETSC_VERSION}
+          export PETSC_ARCH=intel
           printenv >> $GITHUB_ENV
 
       - name: PETSc - Cache installation
         id: petsc-install
-        uses: actions/cache@v2
+        uses: actions/cache@v3
         with:
-          path: petsc-3.15.4
-          key: petsc-3.15.4-intel-${{ matrix.intel_v }}-${{ hashFiles('**/petscversion.h') }}
+          path: petsc-${{ env.PETSC_VERSION }}
+          key: petsc-${{ env.PETSC_VERSION }}-intel-${{ hashFiles('**/petscversion.h') }}
 
-      - name: PETSc - Install (classic)
-        if: contains( matrix.intel_v, 'classic')
+      - name: PETSc - Install
         run: |
-          cd petsc-3.15.4
-          ./configure --with-fc=mpiifort --with-cc=mpiicc --with-cxx=mpiicpc \
-          --download-fftw --download-hdf5 --download-zlib
-          make all
-
-      - name: PETSc - Install (LLVM)
-        if: contains( matrix.intel_v, 'llvm')
-        run: |
-          cd petsc-3.15.4
-          ./configure --with-fc=mpiifort --with-cc="mpiicc -cc=icx" --with-cxx="mpiicpc -cxx=icpx" \
-          --download-fftw --download-hdf5 --download-zlib
+          cd petsc-${PETSC_VERSION}
+          ./configure \
+          --with-fc=mpiifx \
+          --with-cc=mpiicx \
+          --with-cxx=mpiicpx \
+          --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib
           make all
 
       - name: DAMASK - Compile
@@ -180,4 +162,5 @@ jobs:
 
       - name: DAMASK - Run
         run: |
-          ./bin/DAMASK_grid -l tensionX.yaml -g 20grains16x16x16.vti -w examples/grid
+          ./bin/DAMASK_grid -l tensionX.yaml -g 20grains16x16x16.vti -m material.yaml -w examples/grid
+          ./bin/DAMASK_mesh -l tensionZ_3g.yaml -g cube_3grains.msh -m material.yaml -w examples/mesh

.github/workflows/Python.yml

@@ -9,33 +9,61 @@ jobs:
 
     strategy:
       matrix:
-        python-version: ['3.7', '3.8', '3.9'] #, '3.10']
-        os: [ubuntu-latest, macos-latest]
+        python-version: ['3.8', '3.9', '3.10', '3.11', '3.12']
+        os: [ubuntu-latest, macos-latest, windows-latest]
+      fail-fast: false
 
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
 
       - name: Set up Python ${{ matrix.python-version }}
-        uses: actions/setup-python@v2
+        uses: actions/setup-python@v4
         with:
           python-version: ${{ matrix.python-version }}
 
       - name: Install dependencies
         run: |
           python -m pip install --upgrade pip
-          pip install pytest pandas scipy h5py vtk matplotlib pyyaml
+          pip install pytest pandas scipy h5py vtk matplotlib pyyaml build
 
-      - name: Install and run unit tests
+      - name: Strip git hash (Unix)
+        if: runner.os != 'Windows'
         run: |
-          python -m pip install ./python --no-deps -vv --use-feature=in-tree-build
+          export VERSION=$(cat VERSION)
+          echo ${VERSION%-*} > VERSION
+
+      - name: Strip git hash (Windows)
+        if: runner.os == 'Windows'
+        run: |
+          $VERSION = Get-Content VERSION -first 1
+          $VERSION,$_ = $VERSION -Split '-g',2,"simplematch"
+          $VERSION | Out-File VERSION
+
+      - name: Build and Install
+        run: |
+          cd python
+          python -m build
+          python -m pip install dist/*.whl
+          python -c 'import damask;print(damask.__version__)'
+
+      - name: Install and run unit tests (Unix)
+        if: runner.os != 'Windows'
+        run: |
+          python -m pip install ./python --no-deps -vv
           COLUMNS=256 pytest python
 
+      - name: Install and run unit tests (Windows)
+        if: runner.os == 'Windows'
+        run: |
+          python -m pip install ./python --no-deps -vv
+          pytest python -k 'not XDMF'
+
   apt:
 
     runs-on: ubuntu-latest
 
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
 
       - name: Install pytest
         run: |
@@ -43,12 +71,13 @@ jobs:
           pip install pytest
 
       - name: Install dependencies
+        # https://github.com/actions/virtual-environments/issues/4790
         run: >
           sudo apt-get update &&
-          sudo apt-get install python3-pip python3-pytest python3-pandas python3-scipy
-          python3-h5py python3-vtk7 python3-matplotlib python3-yaml -y
+          sudo apt-get remove mysql* &&
+          sudo apt-get install python3-pandas python3-scipy python3-h5py python3-vtk9 python3-matplotlib python3-yaml -y
 
       - name: Run unit tests
         run: |
           export PYTHONPATH=${PWD}/python
-          COLUMNS=256 python -m pytest python
+          COLUMNS=256 pytest python

.gitignore

@@ -2,6 +2,5 @@
 *~
 .DS_Store
 bin
-PRIVATE
 build
 system_report.txt

.gitlab-ci.yml

@@ -3,277 +3,287 @@ stages:
   - prepare
   - python
   - compile
-  - setup
   - fortran
-  - performance
-  - deploy
-  - backup
-  - update_master
-  - distclean
-  - clean
+  - statistics
+  - finalize
+
 
 ###################################################################################################
-before_script:
-  - if [ $(awk "/$CI_PIPELINE_ID/{print NR}" $LOCAL_HOME/GitLabCI.queue)x == 'x' ];
-      then echo $CI_PIPELINE_ID >> $LOCAL_HOME/GitLabCI.queue;
-    fi
-  - while [ $(awk "/$CI_PIPELINE_ID/{print NR}" $LOCAL_HOME/GitLabCI.queue) != 1 ];
-      do sleep 5m;
-      echo -e "Currently queued pipelines:\n$(cat $LOCAL_HOME/GitLabCI.queue)\n";
-    done
-  - source $DAMASKROOT/env/DAMASK.sh
-  - cd $DAMASKROOT/PRIVATE/testing
-  - echo Job start:" $(date)"
+default:
+  before_script:
+    - ${LOCAL_HOME}/bin/queue ${CI_JOB_ID}
+    - source env/DAMASK.sh
+    - export PATH=${TESTROOT}/bin:${PATH}
+    - echo Job start:" $(date)"
+  after_script:
+    - echo Job end:" $(date)"
 
-###################################################################################################
-after_script:
-  - echo Job end:" $(date)"
 
 ###################################################################################################
 variables:
   # ===============================================================================================
   # GitLab Settings
   # ===============================================================================================
-  GIT_SUBMODULE_STRATEGY: none
+  GIT_SUBMODULE_STRATEGY: normal
 
   # ===============================================================================================
   # Shortcut names
   # ===============================================================================================
-  DAMASKROOT: "$LOCAL_HOME/GitLabCI_Pipeline_$CI_PIPELINE_ID/DAMASK"
-  TESTROOT:   "$LOCAL_HOME/GitLabCI_Pipeline_$CI_PIPELINE_ID/tests"
+  TESTROOT:   "$LOCAL_HOME/GitLabCI_Pipeline_$CI_PIPELINE_ID"
 
   # ===============================================================================================
   # Names of module files to load
   # ===============================================================================================
   # ++++++++++++ Compiler +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-  IntelCompiler19_1:               "Compiler/Intel/19.1.2 Libraries/IMKL/2020"
-  GNUCompiler10:                   "Compiler/GNU/10"
-  # ------------ Defaults ----------------------------------------------
-  IntelCompiler:                   "$IntelCompiler19_1"
-  GNUCompiler:                     "$GNUCompiler10"
+  COMPILER_GNU: "Compiler/GNU/10"
+  COMPILER_INTELLLVM: "Compiler/oneAPI/2022.0.1 Libraries/IMKL/2022.0.1"
+  COMPILER_INTEL: "Compiler/Intel/2022.0.1 Libraries/IMKL/2022.0.1"
   # ++++++++++++ MPI ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-  IMPI2020Intel19_1:               "MPI/Intel/19.1.2/IntelMPI/2019"
-  OMPI4_0GNU10:                    "MPI/GNU/10/OpenMPI/4.0.5"
-  # ------------ Defaults ----------------------------------------------
-  MPI_Intel:                       "$IMPI2020Intel19_1"
-  MPI_GNU:                         "$OMPI4_0GNU10"
+  MPI_GNU: "MPI/GNU/10/OpenMPI/4.1.2"
+  MPI_INTELLLVM: "MPI/oneAPI/2022.0.1/IntelMPI/2021.5.0"
+  MPI_INTEL: "MPI/Intel/2022.0.1/IntelMPI/2021.5.0"
   # ++++++++++++ PETSc ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-  PETSc3_14_2IMPI2020Intel19_1:    "Libraries/PETSc/3.14.2/Intel-19.1.2-IntelMPI-2019"
-  PETSc3_14_2OMPI4_0GNU10:         "Libraries/PETSc/3.14.2/GNU-10-OpenMPI-4.0.5"
-  # ------------ Defaults ----------------------------------------------
-  PETSc_Intel:                     "$PETSc3_14_2IMPI2020Intel19_1"
-  PETSc_GNU:                       "$PETSc3_14_2OMPI4_0GNU10"
-  # ++++++++++++ commercial FEM ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-  MSC2021:                         "FEM/MSC/2021.2"
-  # ------------ Defaults ----------------------------------------------
-  MSC:                             "$MSC2021"
-  IntelMarc:                       "$IntelCompiler19_1"
-  HDF5Marc:                        "HDF5/1.12.0/Intel-19.1.2"
+  PETSC_GNU: "Libraries/PETSc/3.16.4/GNU-10-OpenMPI-4.1.2"
+  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/2023.4"
+  IntelMarc: "Compiler/Intel/19.1.2 Libraries/IMKL/2020"
+  HDF5Marc: "HDF5/1.12.2/Intel-19.1.2"
+
 
 ###################################################################################################
-checkout:
+create_testroot:
   stage: prepare
   before_script:
-    - echo $CI_PIPELINE_ID >> $LOCAL_HOME/GitLabCI.queue
-    - while [ $(awk "/$CI_PIPELINE_ID/{print NR}" $LOCAL_HOME/GitLabCI.queue) != 1 ];
-        do sleep 5m;
-        echo -e "Currently queued pipelines:\n$(cat $LOCAL_HOME/GitLabCI.queue)\n";
-      done
+    - ${LOCAL_HOME}/bin/queue ${CI_JOB_ID}
+    - echo Job start:" $(date)"
   script:
-    - mkdir -p $DAMASKROOT
-    - mkdir -p $TESTROOT
-    - cd $DAMASKROOT
-    - git clone -q git@git.damask.mpie.de:damask/DAMASK.git .
-    - git checkout $CI_COMMIT_SHA
-    - git submodule update --init
-    - source env/DAMASK.sh
-  except:
-    - master
-    - release
+    - mkdir -p ${TESTROOT}
+
 
 ###################################################################################################
-processing:
+setuptools:
   stage: python
   script:
-    - cd $DAMASKROOT/python
-    - COLUMNS=256 pytest --basetemp=${TESTROOT}/python -v --cov --cov-report=term
-    - coverage report --fail-under=90
-  except:
-    - master
-    - release
+    - sed -i 's/-[[:digit:]]*-.*//' VERSION
+    - cd python
+    - python3 -m build --wheel --no-isolation
+
+pytest:
+  stage: python
+  script:
+    - cd python
+    - pytest --basetemp ${TESTROOT}/python -v --cov
+    - coverage report --fail-under=90 --show-missing
+
+mypy:
+  stage: python
+  script:
+    - cd python
+    - mypy damask
 
 
 ###################################################################################################
-compile_grid_Intel:
+unittest_GNU_DEBUG:
   stage: compile
   script:
-    - module load $IntelCompiler $MPI_Intel $PETSc_Intel
-    - cd pytest
-    - COLUMNS=256 pytest -k 'compile and grid' --basetemp=${TESTROOT}/compile_grid_Intel
-  except:
-    - master
-    - release
+    - module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
+    - TEMPDIR=$(mktemp -d)
+    - cmake -B ${TEMPDIR} -DDAMASK_SOLVER=test -DCMAKE_INSTALL_PREFIX=${TEMPDIR} -DCMAKE_BUILD_TYPE=RELEASE -DBUILDCMD_POST=-coverage
+    - cmake --build ${TEMPDIR} --target install
+    - cd ${TEMPDIR}
+    - ./bin/DAMASK_test
+    - find -name \*.gcda -not -path "**/test/*" | xargs gcov
 
-compile_mesh_Intel:
+unittest_GNU_RELEASE:
   stage: compile
   script:
-    - module load $IntelCompiler $MPI_Intel $PETSc_Intel
-    - cd pytest
-    - COLUMNS=256 pytest -k 'compile and mesh' --basetemp=${TESTROOT}/compile_mesh_Intel
-  except:
-    - master
-    - release
+    - module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
+    - TEMPDIR=$(mktemp -d)
+    - cmake -B ${TEMPDIR} -DDAMASK_SOLVER=test -DCMAKE_INSTALL_PREFIX=${TEMPDIR} -DCMAKE_BUILD_TYPE=RELEASE -DBUILDCMD_POST=-coverage
+    - cmake --build ${TEMPDIR} --target install
+    - cd ${TEMPDIR}
+    - ./bin/DAMASK_test
+    - find -name \*.gcda -not -path "**/test/*" | xargs gcov
 
-compile_grid_GNU:
+unittest_GNU_PERFORMANCE:
   stage: compile
   script:
-    - module load $GNUCompiler $MPI_GNU $PETSc_GNU
-    - cd pytest
-    - COLUMNS=256 pytest -k 'compile and grid' --basetemp=${TESTROOT}/compile_grid_GNU
-  except:
-    - master
-    - release
+    - module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
+    - TEMPDIR=$(mktemp -d)
+    - cmake -B ${TEMPDIR} -DDAMASK_SOLVER=test -DCMAKE_INSTALL_PREFIX=${TEMPDIR} -DCMAKE_BUILD_TYPE=PERFORMANCE -DBUILDCMD_POST=-coverage
+    - cmake --build ${TEMPDIR} --target install
+    - cd ${TEMPDIR}
+    - ./bin/DAMASK_test
+    - find -name \*.gcda -not -path "**/test/*" | xargs gcov
 
-compile_mesh_GNU:
+
+grid_GNU:
   stage: compile
   script:
-    - module load $GNUCompiler $MPI_GNU $PETSc_GNU
-    - cd pytest
-    - COLUMNS=256 pytest -k 'compile and mesh' --basetemp=${TESTROOT}/compile_mesh_GNU
-  except:
-    - master
-    - release
+    - module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
+    - cd PRIVATE/testing/pytest
+    - pytest -k 'compile and grid' --basetemp ${TESTROOT}/compile_grid_GNU
 
-compile_Marc:
+mesh_GNU:
+  stage: compile
+  script:
+    - module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
+    - cd PRIVATE/testing/pytest
+    - pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_GNU
+
+grid_GNU-64bit:
+  stage: compile
+  script:
+    - module load Compiler/GNU/10 Libraries/PETSc/3.16.4/64bit
+    - cd PRIVATE/testing/pytest
+    - pytest -k 'compile and grid' --basetemp ${TESTROOT}/compile_grid_GNU-64bit
+
+mesh_GNU-64bit:
+  stage: compile
+  script:
+    - module load Compiler/GNU/10 Libraries/PETSc/3.16.4/64bit
+    - cd PRIVATE/testing/pytest
+    - pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_GNU-64bit
+
+grid_IntelLLVM:
+  stage: compile
+  script:
+    - module load ${COMPILER_INTELLLVM} ${MPI_INTELLLVM} ${PETSC_INTELLLVM}
+    - cd PRIVATE/testing/pytest
+    - pytest -k 'compile and grid' --basetemp ${TESTROOT}/compile_grid_IntelLLVM
+
+mesh_IntelLLVM:
+  stage: compile
+  script:
+    - module load ${COMPILER_INTELLLVM} ${MPI_INTELLLVM} ${PETSC_INTELLLVM}
+    - cd PRIVATE/testing/pytest
+    - pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_IntelLLVM
+
+grid_Intel:
+  stage: compile
+  script:
+    - module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
+    - cd PRIVATE/testing/pytest
+    - pytest -k 'compile and grid' --basetemp ${TESTROOT}/compile_grid_Intel
+
+mesh_Intel:
+  stage: compile
+  script:
+    - module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
+    - cd PRIVATE/testing/pytest
+    - pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_Intel
+
+Marc_Intel:
   stage: compile
   script:
     - module load $IntelMarc $HDF5Marc $MSC
-    - cd pytest
-    - COLUMNS=256 pytest -k 'compile and Marc' --basetemp=${TESTROOT}/compile_Marc
-  except:
-    - master
-    - release
+    - cd PRIVATE/testing/pytest
+    - pytest -k 'compile and Marc' --basetemp ${TESTROOT}/compile_Marc
 
-
-###################################################################################################
 setup_grid:
-  stage: setup
+  stage: compile
   script:
-    - module load $IntelCompiler $MPI_Intel $PETSc_Intel
-    - BUILD_DIR=$(mktemp -d)
-    - cd ${BUILD_DIR}
-    - cmake -DDAMASK_SOLVER=GRID -DCMAKE_INSTALL_PREFIX=${DAMASKROOT} ${DAMASKROOT}
+    - module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
+    - cd $(mktemp -d)
+    - cmake -DDAMASK_SOLVER=GRID -DCMAKE_INSTALL_PREFIX=${TESTROOT} ${CI_PROJECT_DIR}
     - make -j2 all install
-  except:
-    - master
-    - release
 
 setup_mesh:
-  stage: setup
+  stage: compile
   script:
-    - module load $IntelCompiler $MPI_Intel $PETSc_Intel
-    - BUILD_DIR=$(mktemp -d)
-    - cd ${BUILD_DIR}
-    - cmake -DDAMASK_SOLVER=MESH -DCMAKE_INSTALL_PREFIX=${DAMASKROOT} ${DAMASKROOT}
+    - module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
+    - cd $(mktemp -d)
+    - cmake -DDAMASK_SOLVER=MESH -DCMAKE_INSTALL_PREFIX=${TESTROOT} ${CI_PROJECT_DIR}
     - make -j2 all install
-  except:
-    - master
-    - release
+
+setup_Marc:
+  stage: compile
+  script:
+    - module load $IntelMarc $HDF5Marc $MSC
+    - cd $(mktemp -d)
+    - cp ${CI_PROJECT_DIR}/examples/Marc/* .
+    - python3 -c "import damask;damask.solver.Marc().submit_job('r-value','texture',True,'h')"
+    - mkdir -p ${TESTROOT}/src/Marc
+    - mv ${CI_PROJECT_DIR}/src/Marc/DAMASK_Marc.marc ${TESTROOT}/src/Marc
+
 
 ###################################################################################################
-core:
+open-source:
   stage: fortran
   script:
-    - module load $IntelCompiler $MPI_Intel $PETSc_Intel
-    - cd pytest
-    - COLUMNS=256 pytest -k 'not compile' --basetemp=${TESTROOT}/fortran -v
-  except:
-    - master
-    - release
+    - module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
+    - cd PRIVATE/testing/pytest
+    - pytest -k 'not compile and not Marc' -m 'not cifail' --basetemp ${TESTROOT}/open-source -v
+
+Marc:
+  stage: fortran
+  script:
+    - cd PRIVATE/testing/pytest
+    - pytest -k 'not compile and Marc' -m 'not cifail' --damask-root=${TESTROOT} --basetemp ${TESTROOT}/Marc -v
 
 # Needs closer look
 # Phenopowerlaw_singleSlip:
 #   stage: fortran
 #   script: Phenopowerlaw_singleSlip/test.py
-#   except:
-#     - master
-#     - release
+
 
 ###################################################################################################
-SpectralRuntime:
-  stage: performance
+grid_performance:
+  stage: statistics
+  before_script:
+    - ${LOCAL_HOME}/bin/queue ${CI_JOB_ID} --blocking
+    - source env/DAMASK.sh
+    - echo Job start:" $(date)"
   script:
-    - module load $IntelCompiler $MPI_Intel $PETSc_Intel
-    - cd $DAMASKROOT
-    - make clean grid OPTIMIZATION=AGGRESSIVE
-    - cd $LOCAL_HOME/performance                                                                    # location of old results
-    - git checkout .                                                                                # undo any changes (i.e. run time data from non-development branch)
-    - cd $DAMASKROOT/PRIVATE/testing
-    - ./runtime.py --results ${LOCAL_HOME}/performance --damask_root ${DAMASKROOT} --tag ${CI_COMMIT_SHA}
-  except:
-    - master
-    - release
+    - module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
+    - cd $(mktemp -d)
+    - cmake -DOPTIMIZATION=AGGRESSIVE -DDAMASK_SOLVER=GRID -DCMAKE_INSTALL_PREFIX=./ ${CI_PROJECT_DIR}
+    - make -j2 all install
+    - export PATH=${PWD}/bin:${PATH}
+    - cd $(mktemp -d)
+    - git clone -q git@git.damask.mpie.de:damask/statistics.git .
+    - ./measure_performance.py --input_dir ${CI_PROJECT_DIR}/examples/grid --tag ${CI_COMMIT_SHA}
+    - >
+        if [ ${CI_COMMIT_BRANCH} == development ]; then
+          git add performance.txt
+          git commit -m ${CI_PIPELINE_ID}_${CI_COMMIT_SHA}
+          git push
+        fi
+
 
 ###################################################################################################
-source_distribution:
-  stage: deploy
+update_plots:
+  stage: finalize
   script:
     - cd $(mktemp -d)
-    - $DAMASKROOT/PRIVATE/releasing/deploy.sh $DAMASKROOT $CI_COMMIT_SHA
-  except:
-    - master
-    - release
-
-##################################################################################################
-backup_runtime_measurement:
-  stage: backup
-  script:
-    - cd $LOCAL_HOME/performance                                                                    # location of new runtime results
-    - git commit -am"${CI_PIPELINE_ID}_${CI_COMMIT_SHA}"
-    - git push
+    - git clone -q git@git.damask.mpie.de:damask/statistics.git .
+    - ./plot_commithistory.py --color green -n 5 -N 100
+    - ./plot_commithistory.py --color green -n 5 -N 1000
+    - ./plot_commithistory.py --color green -n 5 -N 10000
+    - scp -r ./commits_*.html damask.mpie.de:~/
+    - ssh damask.mpie.de "./update_statistics_commits.sh"
+    - ./plot_performance.py --template=xgridoff
+    - scp -r ./runtime.html ./memory.html damask.mpie.de:~/
+    - ssh damask.mpie.de "./update_statistics_performance.sh"
   only:
     - development
 
-##################################################################################################
-merge_into_master:
-  stage: update_master
+update_revision:
+  stage: finalize
+  before_script:
+    - ${LOCAL_HOME}/bin/queue ${CI_JOB_ID}
+    - echo Job start:" $(date)"
   script:
-    - cd $DAMASKROOT
-    - export TESTEDREV=$(git describe)                                                              # might be detached from development branch
-    - echo $TESTEDREV > python/damask/VERSION
-    - >
-        git diff-index --quiet HEAD ||
-        git commit python/damask/VERSION -m "[skip ci] updated version information after successful test of $TESTEDREV"
-    - export UPDATEDREV=$(git describe)                                                             # tested state + 1 commit
-    - git checkout master
-    - git merge $UPDATEDREV -s recursive -X ours                                                    # conflicts occur only for inconsistent state
-    - git push origin master                                                                        # master is now tested version and has updated VERSION file
-    - git checkout development
+    - cd $(mktemp -d)
+    - git clone -q git@git.damask.mpie.de:damask/DAMASK.git .
     - git pull
-    - git merge master -s recursive -X ours -m "[skip ci] Merge branch 'master' into development"   # only possible conflict is in VERSION file
-    - git push origin development                                                                   # development is unchanged (as master is based on it) but has updated VERSION file
+    - export VERSION=$(git describe ${CI_COMMIT_SHA})
+    - echo ${VERSION:1} > VERSION
+    - >
+       git diff-index --quiet HEAD ||
+       git commit VERSION -m "[skip ci] updated version information after successful test of $VERSION"
+    - if [ ${CI_COMMIT_SHA} == $(git rev-parse HEAD^) ]; then git push --atomic --no-verify origin HEAD:development HEAD:master; fi
   only:
     - development
-
-###################################################################################################
-remove_data:
-  stage: distclean
-  before_script:
-    - echo "Removing data and lock of pipeline $CI_PIPELINE_ID"
-  script:
-    - rm -rf $LOCAL_HOME/GitLabCI_Pipeline_$CI_PIPELINE_ID
-    - sed -i "/$CI_PIPELINE_ID/d" $LOCAL_HOME/GitLabCI.queue                                        # in case pipeline was manually (web GUI) restarted and releaseLock was performed already
-  except:
-    - master
-    - release
-
-###################################################################################################
-remove_lock:
-  stage: clean
-  before_script:
-    - echo "Removing lock of pipeline $CI_PIPELINE_ID"
-  when: always
-  script: sed -i "/$CI_PIPELINE_ID/d" $LOCAL_HOME/GitLabCI.queue
-  except:
-    - master
-    - release

CMakeLists.txt

@@ -1,117 +1,148 @@
-cmake_minimum_required (VERSION 3.12.0)
-include (FindPkgConfig REQUIRED)
+cmake_minimum_required(VERSION 3.12.0)
+include(FindPkgConfig REQUIRED)
 
-if (DEFINED ENV{PETSC_DIR})
-    message ("PETSC_DIR:\n$ENV{PETSC_DIR}\n")
-else ()
-    message (FATAL_ERROR "PETSc location (PETSC_DIR) is not defined")
-endif ()
+if(DEFINED ENV{PETSC_DIR})
+    message("PETSC_DIR:\n$ENV{PETSC_DIR}\n")
+else()
+    message(FATAL_ERROR "PETSc location (PETSC_DIR) is not defined")
+endif()
 
 # Dummy project to determine compiler names and version
-project (Prerequisites LANGUAGES)
-set(ENV{PKG_CONFIG_PATH} "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/pkgconfig")
-pkg_check_modules (PETSC REQUIRED PETSc>=3.12.0 PETSc<3.17.0)
-pkg_get_variable (CMAKE_Fortran_COMPILER PETSc fcompiler)
-pkg_get_variable (CMAKE_C_COMPILER PETSc ccompiler)
+project(Prerequisites LANGUAGES)
+set(ENV{PKG_CONFIG_PATH} "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/pkgconfig:$ENV{PKG_CONFIG_PATH}")
+pkg_check_modules(PETSC_MIN REQUIRED PETSc>=3.12.0 QUIET) #CMake does not support version range
+pkg_check_modules(PETSC REQUIRED PETSc<3.21.0)
+
+pkg_get_variable(CMAKE_Fortran_COMPILER PETSc fcompiler)
+pkg_get_variable(CMAKE_C_COMPILER PETSc ccompiler)
 
 # Solver determines name of project
-string(TOUPPER "${DAMASK_SOLVER}" DAMASK_SOLVER)
-if (DAMASK_SOLVER STREQUAL "GRID")
-    project (damask-grid HOMEPAGE_URL https://damask.mpie.de LANGUAGES Fortran C)
-elseif (DAMASK_SOLVER STREQUAL "MESH")
-    project (damask-mesh HOMEPAGE_URL https://damask.mpie.de LANGUAGES Fortran C)
-else ()
-    message (FATAL_ERROR "Invalid solver: DAMASK_SOLVER=${DAMASK_SOLVER}")
-endif ()
-add_definitions ("-D${DAMASK_SOLVER}")
+string(TOUPPER "${DAMASK_SOLVER}" DAMASK_SOLVER_UPPER)
+string(TOLOWER "${DAMASK_SOLVER}" DAMASK_SOLVER_LOWER)
+if("${DAMASK_SOLVER_UPPER}" MATCHES "^(GRID|MESH|TEST)$")
+    project("damask-${DAMASK_SOLVER_LOWER}" HOMEPAGE_URL https://damask.mpie.de LANGUAGES Fortran C)
+else()
+    message(FATAL_ERROR "Invalid solver: DAMASK_SOLVER=${DAMASK_SOLVER}")
+endif()
+add_definitions("-D${DAMASK_SOLVER_UPPER}")
 
-file (STRINGS ${PROJECT_SOURCE_DIR}/VERSION DAMASK_VERSION)
+set(CMAKE_Fortran_PREPROCESS "ON") # works only for CMake >= 3.18
 
-message ("\nBuilding ${CMAKE_PROJECT_NAME} ${DAMASK_VERSION}\n")
+# EXPERIMENTAL: This might help to detect HDF5 and FFTW3 in the future if PETSc is not aware of them
+set(ENV{PKG_CONFIG_PATH} "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/externalpackages:$ENV{PKG_CONFIG_PATH}")
+pkg_check_modules(HDF5 hdf5)
+pkg_check_modules(FFTW3 fftw3)
+pkg_check_modules(fYAML libfyaml)
+pkg_check_modules(zlib zlib)
 
-add_definitions (-DPETSC)
-add_definitions (-DDAMASKVERSION="${DAMASK_VERSION}")
-add_definitions (-DCMAKE_SYSTEM="${CMAKE_SYSTEM}")
+file(STRINGS ${PROJECT_SOURCE_DIR}/VERSION DAMASK_VERSION)
 
-if (CMAKE_BUILD_TYPE STREQUAL "")
-    set (CMAKE_BUILD_TYPE "RELEASE")
-endif ()
+message("\nBuilding ${CMAKE_PROJECT_NAME} ${DAMASK_VERSION}\n")
+
+add_definitions(-DPETSC)
+add_definitions(-DDAMASKVERSION="${DAMASK_VERSION}")
+add_definitions(-DCMAKE_SYSTEM="${CMAKE_SYSTEM}")
+if(PETSC_VERSION VERSION_EQUAL 3.17.0)
+   add_definitions("-DCHKERRQ=PetscCall")
+endif()
+
+if(CMAKE_BUILD_TYPE STREQUAL "")
+    set(CMAKE_BUILD_TYPE "RELEASE")
+endif()
 string(TOUPPER "${CMAKE_BUILD_TYPE}" CMAKE_BUILD_TYPE)
 
 # Predefined sets for OPTIMIZATION/OPENMP based on BUILD_TYPE
-if (CMAKE_BUILD_TYPE STREQUAL "DEBUG" OR CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
-    set (DEBUG_FLAGS "${DEBUG_FLAGS} -DDEBUG")
-    set (PARALLEL "OFF")
-    set (OPTI "OFF")
-elseif (CMAKE_BUILD_TYPE STREQUAL "RELEASE")
-    set (PARALLEL "ON")
-    set (OPTI "DEFENSIVE")
-elseif (CMAKE_BUILD_TYPE STREQUAL "DEBUGRELEASE")
-    set (DEBUG_FLAGS "${DEBUG_FLAGS} -DDEBUG")
-    set (PARALLEL "ON")
-    set (OPTI "DEFENSIVE")
-elseif (CMAKE_BUILD_TYPE STREQUAL "PERFORMANCE")
-    set (PARALLEL "ON")
-    set (OPTI "AGGRESSIVE")
-else ()
-    message (FATAL_ERROR "Invalid build type: CMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}")
-endif ()
+if(CMAKE_BUILD_TYPE STREQUAL "DEBUG" OR CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
+    set(DEBUG_FLAGS "${DEBUG_FLAGS} -DDEBUG")
+    set(PARALLEL "OFF")
+    set(OPTI "DEBUG")
+elseif(CMAKE_BUILD_TYPE STREQUAL "RELEASE")
+    set(PARALLEL "ON")
+    set(OPTI "DEFENSIVE")
+elseif(CMAKE_BUILD_TYPE STREQUAL "DEBUGRELEASE")
+    set(DEBUG_FLAGS "${DEBUG_FLAGS} -DDEBUG")
+    set(PARALLEL "ON")
+    set(OPTI "DEFENSIVE")
+elseif(CMAKE_BUILD_TYPE STREQUAL "PERFORMANCE")
+    set(PARALLEL "ON")
+    set(OPTI "AGGRESSIVE")
+else()
+    message(FATAL_ERROR "Invalid build type: CMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}")
+endif()
 
 # $OPTIMIZATION takes precedence over $BUILD_TYPE defaults
-if (OPTIMIZATION STREQUAL "" OR NOT DEFINED OPTIMIZATION)
-    set (OPTIMIZATION "${OPTI}")
-else ()
-    set (OPTIMIZATION "${OPTIMIZATION}")
-endif ()
+if(OPTIMIZATION STREQUAL "" OR NOT DEFINED OPTIMIZATION)
+    set(OPTIMIZATION "${OPTI}")
+else()
+    set(OPTIMIZATION "${OPTIMIZATION}")
+endif()
 
 # $OPENMP takes precedence over $BUILD_TYPE defaults
-if (OPENMP STREQUAL "" OR NOT DEFINED OPENMP)
-    set (OPENMP "${PARALLEL}")
-else ()
+if(OPENMP STREQUAL "" OR NOT DEFINED OPENMP)
+    set(OPENMP "${PARALLEL}")
+else()
     set(OPENMP "${OPENMP}")
-endif ()
+endif()
 
-# syntax check only (mainly for pre-receive hook)
-if (CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
-    set (BUILDCMD_POST "${BUILDCMD_POST} -fsyntax-only")
-endif ()
+# syntax check only(mainly for pre-receive hook)
+if(CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
+    set(BUILDCMD_POST "${BUILDCMD_POST} -fsyntax-only")
+endif()
 
 
+if   (CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
+    set(Fortran_COMPILER_VERSION_MIN 9.1)
+elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "Intel")
+    set(Fortran_COMPILER_VERSION_MIN 19)
+elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "IntelLLVM")
+    set(Fortran_COMPILER_VERSION_MIN 19)
+elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "LLVMFlang")
+    set(Fortran_COMPILER_VERSION_MIN 19)
+else()
+    message(FATAL_ERROR "Compiler '${CMAKE_Fortran_COMPILER_ID}' not supported")
+endif()
+if(CMAKE_Fortran_COMPILER_VERSION VERSION_LESS Fortran_COMPILER_VERSION_MIN)
+    message(FATAL_ERROR "Version '${CMAKE_Fortran_COMPILER_VERSION}' of '${CMAKE_Fortran_COMPILER_ID}' is not supported")
+endif()
+
 list(APPEND CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake)
-if    (CMAKE_Fortran_COMPILER_ID STREQUAL "Intel")
-    include (Compiler-Intel)
-elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
-    include (Compiler-GNU)
-else ()
-    message (FATAL_ERROR "Compiler type (CMAKE_Fortran_COMPILER_ID) not recognized")
-endif ()
+include("Compiler-${CMAKE_Fortran_COMPILER_ID}")
 
-file (STRINGS "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/petsc/conf/petscvariables" PETSC_EXTERNAL_LIB REGEX "PETSC_WITH_EXTERNAL_LIB = .*$?")
-string (REGEX MATCHALL "-[lLW]([^\" ]+)" PETSC_EXTERNAL_LIB "${PETSC_EXTERNAL_LIB}")
-list (REMOVE_DUPLICATES PETSC_EXTERNAL_LIB)
-string (REPLACE ";" " " PETSC_EXTERNAL_LIB "${PETSC_EXTERNAL_LIB}")
-message ("PETSC_EXTERNAL_LIB:\n${PETSC_EXTERNAL_LIB}\n")
+file(STRINGS "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/petsc/conf/petscvariables" PETSC_EXTERNAL_LIB REGEX "PETSC_EXTERNAL_LIB_BASIC = .*$?")
+string(REPLACE "PETSC_EXTERNAL_LIB_BASIC = " "" PETSC_EXTERNAL_LIB "${PETSC_EXTERNAL_LIB}")
+message("PETSC_EXTERNAL_LIB:\n${PETSC_EXTERNAL_LIB}\n")
 
-file (STRINGS "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/petsc/conf/petscvariables" PETSC_INCLUDES REGEX "PETSC_FC_INCLUDES = .*$?")
-string (REGEX MATCHALL "-I([^\" ]+)" PETSC_INCLUDES "${PETSC_INCLUDES}")
-list (REMOVE_DUPLICATES PETSC_INCLUDES)
-string (REPLACE ";" " " PETSC_INCLUDES "${PETSC_INCLUDES}")
-message ("PETSC_INCLUDES:\n${PETSC_INCLUDES}\n")
+file(STRINGS "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/petsc/conf/petscvariables" PETSC_INCLUDES REGEX "PETSC_FC_INCLUDES = .*$?")
+string(REPLACE "PETSC_FC_INCLUDES = " "" PETSC_INCLUDES "${PETSC_INCLUDES}")
+message("PETSC_INCLUDES:\n${PETSC_INCLUDES}\n")
 
-set (CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE} "${BUILDCMD_PRE} ${OPENMP_FLAGS} ${STANDARD_CHECK} ${OPTIMIZATION_FLAGS} ${COMPILE_FLAGS} ${PRECISION_FLAGS}")
-set (CMAKE_Fortran_LINK_EXECUTABLE           "${BUILDCMD_PRE} ${CMAKE_Fortran_COMPILER} ${OPENMP_FLAGS} ${OPTIMIZATION_FLAGS} ${LINKER_FLAGS}")
+set(CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE} "${BUILDCMD_PRE} ${OPENMP_FLAGS} ${STANDARD_CHECK} ${OPTIMIZATION_FLAGS} ${COMPILE_FLAGS}")
+set(CMAKE_Fortran_LINK_EXECUTABLE           "${BUILDCMD_PRE} ${CMAKE_Fortran_COMPILER} ${OPENMP_FLAGS} ${OPTIMIZATION_FLAGS} ${LINKER_FLAGS}")
 
-if (CMAKE_BUILD_TYPE STREQUAL "DEBUG")
-    set (CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE} "${CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE}} ${DEBUG_FLAGS}")
-    set (CMAKE_Fortran_LINK_EXECUTABLE           "${CMAKE_Fortran_LINK_EXECUTABLE} ${DEBUG_FLAGS}")
-endif ()
+if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
+    set(CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE} "${CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE}} ${DEBUG_FLAGS}")
+    set(CMAKE_Fortran_LINK_EXECUTABLE           "${CMAKE_Fortran_LINK_EXECUTABLE} ${DEBUG_FLAGS}")
+endif()
 
-set (CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE}   "${CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE}} ${PETSC_INCLUDES} ${BUILDCMD_POST}")
-set (CMAKE_Fortran_LINK_EXECUTABLE             "${CMAKE_Fortran_LINK_EXECUTABLE} <OBJECTS> -o <TARGET> <LINK_LIBRARIES> ${PETSC_EXTERNAL_LIB} -lz ${BUILDCMD_POST}")
+set(CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE} "${CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE}} ${PETSC_INCLUDES} ${BUILDCMD_POST}")
 
-message ("Fortran Compiler Flags:\n${CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE}}\n")
-message ("C Compiler Flags:\n${CMAKE_C_FLAGS_${CMAKE_BUILD_TYPE}}\n")
-message ("Fortran Linker Command:\n${CMAKE_Fortran_LINK_EXECUTABLE}\n")
+set(CMAKE_Fortran_LINK_EXECUTABLE "${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}")
+    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}")
+endif()
+
+set(CMAKE_Fortran_LINK_EXECUTABLE "${CMAKE_Fortran_LINK_EXECUTABLE} ${BUILDCMD_POST}")
+
+message("Fortran Compiler Flags:\n${CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE}}\n")
+message("C Compiler Flags:\n${CMAKE_C_FLAGS_${CMAKE_BUILD_TYPE}}\n")
+message("Fortran Linker Command:\n${CMAKE_Fortran_LINK_EXECUTABLE}\n")
 
 # location of code
-add_subdirectory (src)
+add_subdirectory(src)

COPYING

@@ -1,23 +1,21 @@
-                    GNU GENERAL PUBLIC LICENSE
-                       Version 3, 29 June 2007
+                    GNU AFFERO GENERAL PUBLIC LICENSE
+                       Version 3, 19 November 2007
 
- Copyright (C) 2007 Free Software Foundation, Inc. <http://fsf.org/>
+ Copyright (C) 2007 Free Software Foundation, Inc. <https://fsf.org/>
  Everyone is permitted to copy and distribute verbatim copies
  of this license document, but changing it is not allowed.
 
                             Preamble
 
-  The GNU General Public License is a free, copyleft license for
-software and other kinds of works.
+  The GNU Affero General Public License is a free, copyleft license for
+software and other kinds of works, specifically designed to ensure
+cooperation with the community in the case of network server software.
 
   The licenses for most software and other practical works are designed
 to take away your freedom to share and change the works.  By contrast,
-the GNU General Public License is intended to guarantee your freedom to
+our General Public Licenses are intended to guarantee your freedom to
 share and change all versions of a program--to make sure it remains free
-software for all its users.  We, the Free Software Foundation, use the
-GNU General Public License for most of our software; it applies also to
-any other work released this way by its authors.  You can apply it to
-your programs, too.
+software for all its users.
 
   When we speak of free software, we are referring to freedom, not
 price.  Our General Public Licenses are designed to make sure that you
@@ -26,44 +24,34 @@ them if you wish), that you receive source code or can get it if you
 want it, that you can change the software or use pieces of it in new
 free programs, and that you know you can do these things.
 
-  To protect your rights, we need to prevent others from denying you
-these rights or asking you to surrender the rights.  Therefore, you have
-certain responsibilities if you distribute copies of the software, or if
-you modify it: responsibilities to respect the freedom of others.
+  Developers that use our General Public Licenses protect your rights
+with two steps: (1) assert copyright on the software, and (2) offer
+you this License which gives you legal permission to copy, distribute
+and/or modify the software.
 
-  For example, if you distribute copies of such a program, whether
-gratis or for a fee, you must pass on to the recipients the same
-freedoms that you received.  You must make sure that they, too, receive
-or can get the source code.  And you must show them these terms so they
-know their rights.
+  A secondary benefit of defending all users' freedom is that
+improvements made in alternate versions of the program, if they
+receive widespread use, become available for other developers to
+incorporate.  Many developers of free software are heartened and
+encouraged by the resulting cooperation.  However, in the case of
+software used on network servers, this result may fail to come about.
+The GNU General Public License permits making a modified version and
+letting the public access it on a server without ever releasing its
+source code to the public.
 
-  Developers that use the GNU GPL protect your rights with two steps:
-(1) assert copyright on the software, and (2) offer you this License
-giving you legal permission to copy, distribute and/or modify it.
+  The GNU Affero General Public License is designed specifically to
+ensure that, in such cases, the modified source code becomes available
+to the community.  It requires the operator of a network server to
+provide the source code of the modified version running there to the
+users of that server.  Therefore, public use of a modified version, on
+a publicly accessible server, gives the public access to the source
+code of the modified version.
 
-  For the developers' and authors' protection, the GPL clearly explains
-that there is no warranty for this free software.  For both users' and
-authors' sake, the GPL requires that modified versions be marked as
-changed, so that their problems will not be attributed erroneously to
-authors of previous versions.
-
-  Some devices are designed to deny users access to install or run
-modified versions of the software inside them, although the manufacturer
-can do so.  This is fundamentally incompatible with the aim of
-protecting users' freedom to change the software.  The systematic
-pattern of such abuse occurs in the area of products for individuals to
-use, which is precisely where it is most unacceptable.  Therefore, we
-have designed this version of the GPL to prohibit the practice for those
-products.  If such problems arise substantially in other domains, we
-stand ready to extend this provision to those domains in future versions
-of the GPL, as needed to protect the freedom of users.
-
-  Finally, every program is threatened constantly by software patents.
-States should not allow patents to restrict development and use of
-software on general-purpose computers, but in those that do, we wish to
-avoid the special danger that patents applied to a free program could
-make it effectively proprietary.  To prevent this, the GPL assures that
-patents cannot be used to render the program non-free.
+  An older license, called the Affero General Public License and
+published by Affero, was designed to accomplish similar goals.  This is
+a different license, not a version of the Affero GPL, but Affero has
+released a new version of the Affero GPL which permits relicensing under
+this license.
 
   The precise terms and conditions for copying, distribution and
 modification follow.
@@ -72,7 +60,7 @@ modification follow.
 
   0. Definitions.
 
-  "This License" refers to version 3 of the GNU General Public License.
+  "This License" refers to version 3 of the GNU Affero General Public License.
 
   "Copyright" also means copyright-like laws that apply to other kinds of
 works, such as semiconductor masks.
@@ -549,35 +537,45 @@ to collect a royalty for further conveying from those to whom you convey
 the Program, the only way you could satisfy both those terms and this
 License would be to refrain entirely from conveying the Program.
 
-  13. Use with the GNU Affero General Public License.
+  13. Remote Network Interaction; Use with the GNU General Public License.
+
+  Notwithstanding any other provision of this License, if you modify the
+Program, your modified version must prominently offer all users
+interacting with it remotely through a computer network (if your version
+supports such interaction) an opportunity to receive the Corresponding
+Source of your version by providing access to the Corresponding Source
+from a network server at no charge, through some standard or customary
+means of facilitating copying of software.  This Corresponding Source
+shall include the Corresponding Source for any work covered by version 3
+of the GNU General Public License that is incorporated pursuant to the
+following paragraph.
 
   Notwithstanding any other provision of this License, you have
 permission to link or combine any covered work with a work licensed
-under version 3 of the GNU Affero General Public License into a single
+under version 3 of the GNU General Public License into a single
 combined work, and to convey the resulting work.  The terms of this
 License will continue to apply to the part which is the covered work,
-but the special requirements of the GNU Affero General Public License,
-section 13, concerning interaction through a network will apply to the
-combination as such.
+but the work with which it is combined will remain governed by version
+3 of the GNU General Public License.
 
   14. Revised Versions of this License.
 
   The Free Software Foundation may publish revised and/or new versions of
-the GNU General Public License from time to time.  Such new versions will
-be similar in spirit to the present version, but may differ in detail to
+the GNU Affero General Public License from time to time.  Such new versions
+will be similar in spirit to the present version, but may differ in detail to
 address new problems or concerns.
 
   Each version is given a distinguishing version number.  If the
-Program specifies that a certain numbered version of the GNU General
+Program specifies that a certain numbered version of the GNU Affero General
 Public License "or any later version" applies to it, you have the
 option of following the terms and conditions either of that numbered
 version or of any later version published by the Free Software
 Foundation.  If the Program does not specify a version number of the
-GNU General Public License, you may choose any version ever published
+GNU Affero General Public License, you may choose any version ever published
 by the Free Software Foundation.
 
   If the Program specifies that a proxy can decide which future
-versions of the GNU General Public License can be used, that proxy's
+versions of the GNU Affero General Public License can be used, that proxy's
 public statement of acceptance of a version permanently authorizes you
 to choose that version for the Program.
 

DAMASK_prerequisites.sh

@@ -1,128 +0,0 @@
-#!/usr/bin/env bash
-
-#==================================================================================================
-# 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 +  Send to damask@mpie.de for support
-echo +  view with \'cat $OUTFILE\'
-echo ===========================================
-
-function firstLevel {
-echo -e '\n\n=============================================================================================='
-echo $1
-echo ==============================================================================================
-}
-
-function secondLevel {
-echo ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-echo $1
-echo ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-}
-
-function thirdLevel {
-echo -e '\n----------------------------------------------------------------------------------------------'
-echo $1
-echo ----------------------------------------------------------------------------------------------
-}
-
-function getDetails {
-if which $1 &> /dev/null; then
-  secondLevel $1:
-  echo + location:
-  which $1
-  echo + $1 $2:
-  $1 $2
-else
-  echo $1 not found
-fi
-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 )"
-
-echo XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
-echo System report for \'$(hostname)\' created on $(date '+%Y-%m-%d %H:%M:%S') by \'$(whoami)\'
-echo XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
-
-firstLevel "DAMASK"
-secondLevel "DAMASK_ROOT"
-echo $DAMASK_ROOT
-echo
-secondLevel "Version"
-cat  VERSION
-
-firstLevel "System"
-uname -a
-echo
-echo PATH: $PATH
-echo LD_LIBRARY_PATH: $LD_LIBRARY_PATH
-echo PYTHONPATH: $PYTHONPATH
-echo SHELL: $SHELL
-echo PETSC_ARCH: $PETSC_ARCH
-echo PETSC_DIR: $PETSC_DIR
-echo
-echo $PETSC_DIR/$PETSC_ARCH/lib:
-ls $PETSC_DIR/$PETSC_ARCH/lib
-echo
-echo $PETSC_DIR/$PETSC_ARCH/lib/petsc/conf/petscvariables:
-cat $PETSC_DIR/$PETSC_ARCH/lib/petsc/conf/petscvariables
-
-
-firstLevel "Python"
-DEFAULT_PYTHON=python3
-for EXECUTABLE in python python3; do
-  getDetails $EXECUTABLE '--version'
-done
-secondLevel "Details on $DEFAULT_PYTHON:"
-echo $(ls -la $(which $DEFAULT_PYTHON))
-for MODULE in numpy scipy pandas matplotlib yaml h5py;do
-  thirdLevel $module
-  $DEFAULT_PYTHON -c "import $MODULE; \
-                      print('Version: {}'.format($MODULE.__version__)); \
-                      print('Location: {}'.format($MODULE.__file__))"
-done
-thirdLevel vtk
-$DEFAULT_PYTHON -c "import vtk; \
-                    print('Version: {}'.format(vtk.vtkVersion.GetVTKVersion())); \
-                    print('Location: {}'.format(vtk.__file__))"
-
-firstLevel "GNU Compiler Collection"
-for EXECUTABLE in gcc g++ gfortran ;do
-  getDetails $EXECUTABLE '--version'
-done
-
-firstLevel "Intel Compiler Suite (classic)"
-for EXECUTABLE in icc icpc ifort ;do
-  getDetails $EXECUTABLE '--version'
-done
-
-firstLevel "Intel Compiler Suite (LLVM)"
-for EXECUTABLE in icx icpx ifx ;do
-  getDetails $EXECUTABLE '--version'
-done
-
-firstLevel "MPI Wrappers"
-for EXECUTABLE in mpicc mpiCC mpiicc   mpic++ mpiicpc mpicxx    mpifort mpiifort mpif90 mpif77; do
-  getDetails $EXECUTABLE '-show'
-done
-
-firstLevel "MPI Launchers"
-for EXECUTABLE in mpirun mpiexec; do
-  getDetails $EXECUTABLE '--version'
-done
-
-firstLevel "CMake"
-getDetails cmake --version
-

LICENSE

@@ -1,14 +1,14 @@
-Copyright 2011-2021 Max-Planck-Institut für Eisenforschung GmbH
+Copyright 2011-2024 Max-Planck-Institut für Eisenforschung GmbH
 
 DAMASK is free software: you can redistribute it and/or modify
-it under the terms of the GNU General Public License as published by
-the Free Software Foundation, either version 3 of the License, or
-(at your option) any later version.
+it under the terms of the GNU Affero General Public License as
+published by the Free Software Foundation, either version 3 of the
+License, or (at your option) any later version.
 
 This program is distributed in the hope that it will be useful,
 but WITHOUT ANY WARRANTY; without even the implied warranty of
-MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-GNU General Public License for more details.
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU Affero General Public License for more details.
 
-You should have received a copy of the GNU General Public License
-along with this program. If not, see <http://www.gnu.org/licenses/>.
+You should have received a copy of the GNU Affero General Public License
+along with this program.  If not, see <https://www.gnu.org/licenses/>.

Makefile

@@ -10,14 +10,17 @@ all: grid mesh
 .PHONY: grid
 grid:
 	@cmake -B build/grid -DDAMASK_SOLVER=grid -DCMAKE_INSTALL_PREFIX=${PWD} -DCMAKE_BUILD_TYPE=${BUILD_TYPE} -DBUILDCMD_POST=${BUILDCMD_POST} -DBUILDCMD_PRE=${BUILDCMD_PRE} -DOPTIMIZATION=${OPTIMIZATION} -DOPENMP=${OPENMP}
-	@cmake --build build/grid --parallel
-	@cmake --install build/grid
+	@cmake --build build/grid --parallel --target install
 
 .PHONY: mesh
 mesh:
 	@cmake -B build/mesh -DDAMASK_SOLVER=mesh -DCMAKE_INSTALL_PREFIX=${PWD} -DCMAKE_BUILD_TYPE=${BUILD_TYPE} -DBUILDCMD_POST=${BUILDCMD_POST} -DBUILDCMD_PRE=${BUILDCMD_PRE} -DOPTIMIZATION=${OPTIMIZATION} -DOPENMP=${OPENMP}
-	@cmake --build build/mesh --parallel
-	@cmake --install build/mesh
+	@cmake --build build/mesh --parallel --target install
+
+.PHONY: test
+test:
+	@cmake -B build/test -DDAMASK_SOLVER=test -DCMAKE_INSTALL_PREFIX=${PWD} -DCMAKE_BUILD_TYPE=${BUILD_TYPE} -DBUILDCMD_POST=${BUILDCMD_POST} -DBUILDCMD_PRE=${BUILDCMD_PRE} -DOPTIMIZATION=${OPTIMIZATION} -DOPENMP=${OPENMP}
+	@cmake --build build/test --parallel --target install
 
 .PHONY: clean
 clean:

PRIVATE

@@ -1 +1 @@
-Subproject commit 65c453c46d157f6448ab48829d059b1d641fde47
+Subproject commit 63bc14bfd7dee73978615cfd939bad69c50cca3a

README

@@ -1,13 +0,0 @@
-DAMASK - The Düsseldorf Advanced Material Simulation Kit
-Visit damask.mpie.de for installation and usage instructions
-
-CONTACT INFORMATION
-
-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

README.md

@@ -0,0 +1,44 @@
+# DAMASK - The Düsseldorf Advanced Material Simulation Kit
+
+- Usage, installation, and support: https://damask.mpie.de
+- Code development: https://git.damask.mpie.de
+- General inquiries: damask@mpie.de
+
+## DAMASK_EICMD
+
+This is a DAMASK fork with implementation of the "Discrete Deformation Twinning Model" based on work done by Dr. Satyapriya Gupta and Dr. Philip Eisenlohr at MSU.
+
+### The Discrete Deformation Twinning Model
+The aim of this model is to accurately match experimental observations of deformation twinning while remaining computationally efficient compared to physics-based phase field models.
+
+* We introduce stochasticity for the nucleation and growth events of twinning through random sampling, similar to Monte Carlo Methods.
+* The ease or difficulty of a twinning event is controlled by adjusting the frequency of sampling.
+* At each voxel, the state of twinning is treated as a discrete quantity, unlike the approach based on diffused volume fraction method.
+* The kinetics of twinning occur in the form of a “jump,” rather than following a rate equation as in the “pseudo-slip” approach.
+* The jumped state is evaluated using the correspondence matrix from Niewczas, Acta Materialia, 2010.
+
+## 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
+
+(
+EICMD Team, IIT Dharwad
+https://sites.google.com/view/eicmd/home
+)
+
+Max-Planck-Institut für Eisenforschung GmbH  
+Max-Planck-Str. 1  
+40237 Düsseldorf  
+Germany  

VERSION

@@ -1 +0,0 @@
-python/damask/VERSION

VERSION

@@ -0,0 +1 @@
+3.0.0-beta.45

cmake/Compiler-GNU.cmake

@@ -1,38 +1,31 @@
 ###################################################################################################
 # GNU Compiler
 ###################################################################################################
-if (CMAKE_Fortran_COMPILER_VERSION VERSION_LESS 8.0)
-  message (FATAL_ERROR "GCC Compiler version: ${CMAKE_Fortran_COMPILER_VERSION} not supported")
-endif ()
-
 if (OPENMP)
   set (OPENMP_FLAGS "-fopenmp")
 endif ()
 
-if (OPTIMIZATION STREQUAL "OFF")
+if (OPTIMIZATION STREQUAL "DEBUG")
+  set (OPTIMIZATION_FLAGS "-Og")
+elseif (OPTIMIZATION STREQUAL "OFF")
   set (OPTIMIZATION_FLAGS "-O0")
 elseif (OPTIMIZATION STREQUAL "DEFENSIVE")
-  set (OPTIMIZATION_FLAGS "-O2 -mtune=generic")
+  set (OPTIMIZATION_FLAGS "-O2 -mtune=native")
 elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
-  set (OPTIMIZATION_FLAGS "-O3 -march=native -ffast-math -funroll-loops -ftree-vectorize")
+  set (OPTIMIZATION_FLAGS "-O3 -march=native -funroll-loops -ftree-vectorize -flto")
 endif ()
 
 set (STANDARD_CHECK "-std=f2018 -pedantic-errors" )
-set (LINKER_FLAGS  "${LINKER_FLAGS} -Wl")
-# options parsed directly to the linker
-set (LINKER_FLAGS  "${LINKER_FLAGS},-undefined,dynamic_lookup" )
-#   ensure to link against dynamic libraries
 
 #------------------------------------------------------------------------------------------------
 # Fine tuning compilation options
-set (COMPILE_FLAGS "${COMPILE_FLAGS} -cpp")
-# preprocessor
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -cpp") # preprocessor, needed for CMake < 3.18
 
-set (COMPILE_FLAGS "${COMPILE_FLAGS} -fPIC -fPIE")
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -fPIE")
 # position independent code
 
-set (COMPILE_FLAGS "${COMPILE_FLAGS} -ffree-line-length-132")
-# restrict line length to the standard 132 characters (lattice.f90 require more characters)
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -ffree-line-length-none")
+# PETSc macros are long, line length is enforced in pre-receive hook
 
 set (COMPILE_FLAGS "${COMPILE_FLAGS} -fimplicit-none")
 # assume "implicit none" even if not present in source
@@ -104,12 +97,11 @@ set (COMPILE_FLAGS "${COMPILE_FLAGS} -Wsuggest-attribute=pure")
 set (COMPILE_FLAGS "${COMPILE_FLAGS} -Wsuggest-attribute=noreturn")
 set (COMPILE_FLAGS "${COMPILE_FLAGS} -Wconversion-extra")
 set (COMPILE_FLAGS "${COMPILE_FLAGS} -Wimplicit-procedure")
-set (COMPILE_FLAGS "${COMPILE_FLAGS} -Wno-unused-parameter")
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -Wunused-parameter")
 set (COMPILE_FLAGS "${COMPILE_FLAGS} -ffpe-summary=all")
 # print summary of floating point exeptions (invalid,zero,overflow,underflow,inexact,denormal)
 
 # Additional options
-# -Warray-temporarieswarnings:   because we have many temporary arrays (performance issue?)
 # -Wimplicit-interface:          no interfaces for lapack/MPI routines
 # -Wunsafe-loop-optimizations:   warn if the loop cannot be optimized due to nontrivial assumptions
 
@@ -123,6 +115,9 @@ set (DEBUG_FLAGS "${DEBUG_FLAGS} -ffpe-trap=invalid,zero,overflow")
 set (DEBUG_FLAGS "${DEBUG_FLAGS} -g")
 # Generate symbolic debugging information in the object file
 
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -Og")
+# Optimize debugging experience
+
 set (DEBUG_FLAGS "${DEBUG_FLAGS} -fbacktrace")
 set (DEBUG_FLAGS "${DEBUG_FLAGS} -fdump-core")
 set (DEBUG_FLAGS "${DEBUG_FLAGS} -fcheck=all")
@@ -131,14 +126,10 @@ set (DEBUG_FLAGS "${DEBUG_FLAGS} -fcheck=all")
 set (DEBUG_FLAGS "${DEBUG_FLAGS} -fstack-protector-all")
 # Inserts a guard variable onto the stack frame for all functions
 
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -finit-real=snan -finit-integer=-2147483648")
+# "strange" values to simplify debugging
+
 set (DEBUG_FLAGS "${DEBUG_FLAGS} -fsanitize=undefined")
 # detect undefined behavior
 # Additional options
 # -fsanitize=address,leak,thread
-
-#------------------------------------------------------------------------------------------------
-#  precision settings
-set (PRECISION_FLAGS "${PRECISION_FLAGS} -fdefault-real-8")
-# set precision to 8 bytes for standard real (=8 for pReal). Will set size of double to 16 bytes as long as -fdefault-double-8 is not set
-set (PRECISION_FLAGS "${PRECISION_FLAGS} -fdefault-double-8")
-# set precision to 8 bytes for double real, would be 16 bytes if -fdefault-real-8 is used

cmake/Compiler-Intel.cmake

@@ -1,20 +1,16 @@
 ###################################################################################################
 # Intel Compiler
 ###################################################################################################
-if (CMAKE_Fortran_COMPILER_VERSION VERSION_LESS 18.0)
-  message (FATAL_ERROR "Intel Compiler version: ${CMAKE_Fortran_COMPILER_VERSION} not supported")
-endif ()
-
 if (OPENMP)
   set (OPENMP_FLAGS "-qopenmp -parallel")
 endif ()
 
-if (OPTIMIZATION STREQUAL "OFF")
+if (OPTIMIZATION STREQUAL "OFF" OR OPTIMIZATION STREQUAL "DEBUG")
   set (OPTIMIZATION_FLAGS    "-O0 -no-ip")
 elseif (OPTIMIZATION STREQUAL "DEFENSIVE")
   set (OPTIMIZATION_FLAGS    "-O2")
 elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
-  set (OPTIMIZATION_FLAGS    "-ipo -O3 -no-prec-div -fp-model fast=2 -xHost")
+  set (OPTIMIZATION_FLAGS    "-ipo -O3 -fp-model fast=2 -xHost")
   # -fast = -ipo, -O3, -no-prec-div, -static, -fp-model fast=2, and -xHost"
 endif ()
 
@@ -26,16 +22,15 @@ set (LINKER_FLAGS   "${LINKER_FLAGS} -shared-intel")
 
 #------------------------------------------------------------------------------------------------
 # Fine tuning compilation options
-set (COMPILE_FLAGS "${COMPILE_FLAGS} -fpp")
-# preprocessor
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -fpp") # preprocessor, needed for CMake < 3.18
 
-set (COMPILE_FLAGS "${COMPILE_FLAGS} -ftz")
-# flush underflow to zero, automatically set if -O[1,2,3]
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -no-ftz")
+# disable flush underflow to zero, will be set if -O[1,2,3]
 
 set (COMPILE_FLAGS "${COMPILE_FLAGS} -diag-disable")
 # disables warnings ...
 set (COMPILE_FLAGS "${COMPILE_FLAGS} 5268")
-#   ... the text exceeds right hand column allowed on the line (we have only comments there)
+#   ... the text exceeds right hand column allowed on the line (enforced by pre-receive hook)
 set (COMPILE_FLAGS "${COMPILE_FLAGS},7624")
 #   ... about deprecated forall (has nice syntax and most likely a performance advantage)
 
@@ -93,10 +88,8 @@ set (DEBUG_FLAGS "${DEBUG_FLAGS},pointers")
 #   ... for certain disassociated or uninitialized pointers or unallocated allocatable objects.
 set (DEBUG_FLAGS "${DEBUG_FLAGS},uninit")
 #   ... for uninitialized variables.
-set (DEBUG_FLAGS "${DEBUG_FLAGS} -ftrapuv")
-#   ... initializes stack local variables to an unusual value to aid error detection
-set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all=0")
-#   ... capture all floating-point exceptions, sets -ftz automatically
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all=0 -ftz")
+#   ... capture all floating-point exceptions, need to overwrite -no-ftz
 
 # disable due to compiler bug https://community.intel.com/t5/Intel-Fortran-Compiler/false-positive-stand-f18-and-IEEE-SELECTED-REAL-KIND/m-p/1227336
 #set (DEBUG_FLAGS "${DEBUG_FLAGS} -warn")
@@ -106,16 +99,15 @@ set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all=0")
 #set (DEBUG_FLAGS "${DEBUG_FLAGS},stderrors")
 #   ... warnings about Fortran standard violations are changed to errors
 
-set (DEBUG_FLAGS "${DEBUG_FLAGS} -debug-parameters all")
+#set (DEBUG_FLAGS "${DEBUG_FLAGS} -debug-parameters all")
 # generate debug information for parameters
+# Disabled due to ICE when compiling phase_damage.f90 (not understandable, there is no parameter in there)
+
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -debug all")
+# generate complete debugging information
 
 # Additional options
 # -heap-arrays:            Should not be done for OpenMP, but set "ulimit -s unlimited" on shell. Probably it helps also to unlimit other limits
 # -check:                  Checks at runtime, where
 #    arg_temp_created:       will cause a lot of warnings because we create a bunch of temporary arrays (performance?)
 #    stack:
-
-#------------------------------------------------------------------------------------------------
-#  precision settings
-set (PRECISION_FLAGS "${PRECISION_FLAGS} -real-size 64")
-# set precision for standard real to 32 | 64 | 128 (= 4 | 8 | 16 bytes, type pReal is always 8 bytes)

cmake/Compiler-IntelLLVM.cmake

@@ -0,0 +1,117 @@
+###################################################################################################
+# IntelLLVM Compiler
+###################################################################################################
+if (OPENMP)
+  set (OPENMP_FLAGS "-fiopenmp")
+endif ()
+
+if (OPTIMIZATION STREQUAL "OFF" OR OPTIMIZATION STREQUAL "DEBUG")
+  set (OPTIMIZATION_FLAGS    "-O0")
+elseif (OPTIMIZATION STREQUAL "DEFENSIVE")
+  set (OPTIMIZATION_FLAGS    "-O2")
+elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
+  #set (OPTIMIZATION_FLAGS    "-ipo -O3 -fp-model fast=2 -xHost") # ifx 2022.0 has problems with YAML types and IPO
+  set (OPTIMIZATION_FLAGS    "-O3 -fp-model fast=2 -xHost")
+endif ()
+
+# -assume std_mod_proc_name (included in -standard-semantics) causes problems if other modules
+# (PETSc, HDF5) are not compiled with this option (https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/62172)
+set (STANDARD_CHECK "-stand f18 -assume nostd_mod_proc_name")
+set (LINKER_FLAGS   "${LINKER_FLAGS} -shared-intel")
+# Link against shared Intel libraries instead of static ones
+set (LINKER_FLAGS   "${LINKER_FLAGS} -shared-intel -fc=ifx")
+# enforce use of ifx for MPI wrapper
+
+#------------------------------------------------------------------------------------------------
+# Fine tuning compilation options
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -fpp") # preprocessor, needed for CMake < 3.18
+
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -no-ftz")
+# disable flush underflow to zero, will be set if -O[1,2,3]
+
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -diag-disable")
+# disables warnings ...
+set (COMPILE_FLAGS "${COMPILE_FLAGS} 5268")
+#   ... the text exceeds right hand column allowed on the line (enforced by pre-receive hook)
+set (COMPILE_FLAGS "${COMPILE_FLAGS},7624")
+#   ... about deprecated forall (has nice syntax and most likely a performance advantage)
+
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -warn")
+# enables warnings ...
+set (COMPILE_FLAGS "${COMPILE_FLAGS} declarations")
+#   ... any undeclared names (alternative name: -implicitnone)
+set (COMPILE_FLAGS "${COMPILE_FLAGS},general")
+#   ... warning messages and informational messages are issued by the compiler
+set (COMPILE_FLAGS "${COMPILE_FLAGS},usage")
+#   ... questionable programming practices
+set (COMPILE_FLAGS "${COMPILE_FLAGS},interfaces")
+#   ... checks the interfaces of all SUBROUTINEs called and FUNCTIONs invoked in your compilation against an external set of interface blocks
+set (COMPILE_FLAGS "${COMPILE_FLAGS},ignore_loc")
+#   ... %LOC is stripped from an actual argument
+set (COMPILE_FLAGS "${COMPILE_FLAGS},alignments")
+#   ... data that is not naturally aligned
+set (COMPILE_FLAGS "${COMPILE_FLAGS},unused")
+#   ... declared variables that are never used
+
+# Additional options
+#  -warn:                    enables warnings, where
+#     truncated_source:        Determines whether warnings occur when source exceeds the maximum column width in fixed-format files.
+#                               (too many warnings because we have comments beyond character 132)
+#     uncalled:                Determines whether warnings occur when a statement function is never called
+#     all:
+#  -name as_is: case sensitive Fortran!
+
+#------------------------------------------------------------------------------------------------
+# Runtime debugging
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -g")
+# Generate symbolic debugging information in the object file
+
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -traceback")
+# Generate extra information in the object file to provide source file traceback information when a severe error occurs at run time
+
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -gen-interfaces")
+# Generate an interface block for each routine. http://software.intel.com/en-us/blogs/2012/01/05/doctor-fortran-gets-explicit-again/
+
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -fp-stack-check")
+# Generate extra code after every function call to ensure that the floating-point (FP) stack is in the expected state
+
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -fp-model strict")
+# Trap uninitalized variables
+
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -check" )
+# Checks at runtime ...
+set (DEBUG_FLAGS "${DEBUG_FLAGS} bounds")
+#   ... if an array index is too small (<1) or too large!
+set (DEBUG_FLAGS "${DEBUG_FLAGS},format")
+#   ... for the data type of an item being formatted for output.
+set (DEBUG_FLAGS "${DEBUG_FLAGS},output_conversion")
+#   ... for the fit of data items within a designated format descriptor field.
+set (DEBUG_FLAGS "${DEBUG_FLAGS},pointers")
+#   ... for certain disassociated or uninitialized pointers or unallocated allocatable objects.
+set (DEBUG_FLAGS "${DEBUG_FLAGS},uninit")
+#   ... for uninitialized variables.
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all=0 -ftz")
+#   ... capture all floating-point exceptions, need to overwrite -no-ftz
+
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -init=arrays,zero,minus_huge,snan")
+#   ... initialize logical to false, integer to -huge, float+complex to signaling NaN
+
+# disable due to compiler bug https://community.intel.com/t5/Intel-Fortran-Compiler/false-positive-stand-f18-and-IEEE-SELECTED-REAL-KIND/m-p/1227336
+#set (DEBUG_FLAGS "${DEBUG_FLAGS} -warn")
+# enables warnings ...
+#set (DEBUG_FLAGS "${DEBUG_FLAGS} errors")
+#   ... warnings are changed to errors
+#set (DEBUG_FLAGS "${DEBUG_FLAGS},stderrors")
+#   ... warnings about Fortran standard violations are changed to errors
+
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -debug-parameters all")
+# generate debug information for parameters
+
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -debug all")
+# generate complete debugging information
+
+# Additional options
+# -heap-arrays:            Should not be done for OpenMP, but set "ulimit -s unlimited" on shell. Probably it helps also to unlimit other limits
+# -check:                  Checks at runtime, where
+#    arg_temp_created:       will cause a lot of warnings because we create a bunch of temporary arrays (performance?)
+#    stack:

cmake/Compiler-LLVMFlang.cmake

@@ -0,0 +1,12 @@
+###################################################################################################
+# LLVM Compiler
+###################################################################################################
+if (OPENMP)
+  set (OPENMP_FLAGS "-fopenmp")
+endif ()
+
+set (STANDARD_CHECK "-std=f2018 -pedantic" )
+
+#------------------------------------------------------------------------------------------------
+# Fine tuning compilation options
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -cpp") # preprocessor, needed for CMake < 3.18

examples/.gitignore

@@ -1,4 +1,3 @@
-*.C_ref
 *.hdf5
 *.xdmf
 *.sta

examples/Marc/material.yaml

@@ -13,19 +13,414 @@ phase:
       plastic:
         type: phenopowerlaw
         N_sl: [12]
-        a_sl: 2.25
+        a_sl: [2.25]
         atol_xi: 1.0
-        dot_gamma_0_sl: 0.001
-        h_0_sl-sl: 75.e+6
+        dot_gamma_0_sl: [0.001]
+        h_0_sl-sl: [75.e+6]
         h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
-        n_sl: 20
+        n_sl: [20]
         output: [xi_sl]
         xi_0_sl: [31.e+6]
         xi_inf_sl: [63.e+6]
 
 material:
-  - homogenization: SX
-    constituents:
-      - phase: Aluminum
+  - constituents:
+      - O: [0.31638628373524325, 0.4606971763404367, -0.25136671882289513, 0.7902357900300152]
+        phase: Aluminum
         v: 1.0
-        O: [0.9330127018922194, 0.25, 0.06698729810778066, 0.25]
+    homogenization: SX
+  - constituents:
+      - O: [0.17926942151539643, -0.8129164299504208, -0.5453207208299451, -0.09825814907531387]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.11156578191572807, -0.4904242197947781, -0.8051447086471791, 0.3142915192646224]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.050875167730042026, -0.4676541613791777, -0.3231762099798638, -0.8211385022980162]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.5736388730744205, 0.030011807121272376, 0.1793738934298104, -0.7986630961094017]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.3524596363123286, 0.8260984090345517, 0.4361208241824434, 0.05596650851705724]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.1475195192105493, -0.2681290123533707, -0.8885681859138441, -0.3417475722928759]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.3878621882257487, -0.4133490094014299, -0.5962575110690821, 0.5684914246189594]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.44765430421636465, 0.1688301032261743, 0.5590033642770855, 0.6772128608407416]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.3154783988579777, -0.893128078628195, 0.126738882437621, 0.294504449369408]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.01177697706652547, -0.8423157700616575, 0.4660610852557732, -0.2704672089677829]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.6023412506865766, 0.33897759335409144, -0.587639839755177, 0.42066450724741294]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.1457746940340264, 0.33010317541439926, 0.7204157567665017, 0.592269169857055]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.10885124011262147, 0.38223867611365064, -0.5398450127934588, -0.7420325896959369]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.3329465044039982, 0.005520408719519113, 0.4218135102429913, 0.843320527954356]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.2773927866814888, 0.282254093261412, -0.9094550709020325, -0.12758268983226237]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.22508894523834683, 0.3481870269276267, -0.6119961977184769, -0.673469683793499]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.7972172843203117, -0.42474780085647684, -0.2632560619322889, 0.3387183979420616]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.1856727896017474, 0.5407410320424911, 0.8064864929236231, 0.15067942194898976]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.35572128347826554, -0.21063165012009927, 0.7164748021511587, -0.561925737380588]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.951689791582057, -0.18424932026485139, 0.24330606914616992, 0.03377699360630425]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.7518830912041409, -0.6350086418080308, 0.03666967302842633, -0.17346808660504054]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.45893176203555247, -0.10107069709110554, -0.8532524342056044, -0.22611199770616278]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.6863555826979106, 0.7132418012703317, -0.12068837363804946, -0.07507638436064179]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.5031196491913161, 0.7534072343296819, -0.418000862383123, 0.0672565008327974]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.5354367280219723, 0.1489275079865293, -0.5066200327507001, 0.6591390218047527]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.7481103019200436, -0.6384221488364733, 0.14256832672505068, -0.11145585785834745]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.02565565294273664, 0.5032076562445432, -0.10524431346049941, -0.8573490984734187]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.09677483527453862, 0.42211465960588607, 0.39550590793620377, -0.8099561236208737]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.5682732488475628, -0.018709507415836685, 0.5596636589678777, 0.6029030252098423]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.520651625785196, 0.5331055583395244, -0.1753591314180096, 0.6434046341634921]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.7323990700263593, 0.5135195038892626, -0.28947480564659256, -0.34072519461542217]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.2379144266672964, 0.9451799147482833, -0.022386636015155, 0.2225544716870999]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.6929401940723844, 0.6921675787458842, 0.04806193711709397, 0.196030560302569]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.114679536930033, -0.02786128070118354, -0.2458076367959361, -0.9621075607955694]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.5536359330028813, 0.3398797644491804, 0.6552731815916284, -0.3854686198548249]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.9501825140749718, -0.17348508997627773, -0.023693401768133945, 0.2578657329207251]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.5269902873788485, -0.38600076480335854, 0.7335400729523406, -0.18762624537269798]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.16353281877366127, -0.8502634877258836, 0.2921682908502614, -0.4061363175656595]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.2506727462997232, 0.38078481221063915, -0.8812340677720474, -0.12487040822466101]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.53797656304294, 0.04453446570800863, -0.73466834243862, -0.41092618023082744]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.5147765687773858, -0.012009003671292302, 0.8506194553313438, -0.10633630744205957]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.45770418863630163, 0.46122438992768267, -0.5413625109006552, 0.5335780820385708]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.12028049877433303, 0.5509971760365859, 0.5424247126754088, 0.6226637493007807]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.1208751835697386, -0.11646202949704858, 0.1842663733100575, -0.9684377570859003]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.24961872240151486, 0.29610154171987574, -0.885460753706652, 0.2568533123457741]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.4494732523235404, 0.8130366919200476, -0.22342614248113637, -0.2950015116798619]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.3566054427707518, 0.6009999195769142, 0.6204413194609187, 0.35592727341468655]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.041340362458678996, -0.7766310224212297, -0.446615292586641, 0.4423460295656439]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.3143906305984617, 0.637462215667549, -0.06250872515926072, -0.7006376483369167]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.15960096982054908, 0.0154505822997579, -0.6938445646590042, 0.7020459600568152]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.10937013835716297, 0.005361991476876583, 0.07892487169799395, -0.9908482661389645]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.5566919673747123, 0.12234937037008195, 0.03295758799282205, 0.8209984667611823]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.03242357741517866, -0.1003019572329824, -0.25727891603352054, -0.9605705535604615]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.07439180141351488, 0.222039714860086, 0.9710557663706901, 0.04706297382800665]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.386406745139845, -0.3485065110202708, 0.0213726326755233, -0.8536839284298527]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.9148730990764601, 0.0859699947503276, -0.2653710064737939, 0.29188114278237975]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.05351534255347124, -0.47484306303499174, -0.4424245873225889, -0.7588943655946909]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.1850990827256794, -0.7850365894615515, 0.5790701003651098, 0.11888524569444774]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.2293488176462691, 0.8155102586104775, 0.36252844203460916, -0.3884781418063178]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.6824605981608404, -0.07237666863890763, 0.6154543161215582, 0.38758887311431783]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.7240310183899645, -0.1492281437355668, -0.5793271457602446, 0.3433512832533411]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.4130306435878869, -0.08991141120131982, -0.8934593257803132, 0.15182904455126872]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.9217038188689652, -0.2551303946186847, 0.2760910380891145, 0.09562578475994342]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.49248590418849286, 0.7555385277692129, 0.01782522408264428, -0.4316264920256593]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.288763491302084, 0.26595000602129804, -0.8721581902166229, 0.29193549223478765]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.18741690177717063, -0.959586229086916, -0.01605960190298382, -0.2093114021302156]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.6141655879532604, 0.44351951295059505, 0.35530824864623534, 0.5475829806066271]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.2814752417920179, 0.7638077896809081, -0.5255180392616715, 0.24738661865884956]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.16603578951305883, -0.6913575628365758, -0.6767106315334661, -0.1911009107226411]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.7317089905438434, -0.4610621713555634, -0.01149547471101715, -0.5018879171322728]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.12911750380868442, -0.775968622433847, -0.5524437669202766, -0.27569412688569794]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.18347252569039887, -0.3000323311682173, -0.9120086722006003, -0.21108911483411225]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.2453327661435727, -0.041601186144862225, -0.967732952958631, 0.039675016391321906]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.9885220121542625, 0.08409037295425872, -0.06115390693360882, -0.1096049284004023]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.3506668690363713, 0.8300197131399097, 0.3314704911076744, -0.2796915019878287]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.43424700094705143, -0.6863040633023977, -0.3990882505417852, -0.4256111407642043]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.09516090822469872, -0.09694359326006573, 0.7244026181255996, -0.6758603318174947]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.6299976256081414, -0.6188326478138776, 0.4105304204739873, 0.22718697056217957]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX
+  - constituents:
+      - O: [0.1624065072613073, -0.6001819140771016, 0.5096769212668724, -0.5946723739521216]
+        phase: Aluminum
+        v: 1.0
+    homogenization: SX

examples/Marc/r-value_texture.dat

@@ -1,5 +1,5 @@
-title               r-value
-$....MARC input file produced by Marc Mentat 2019 (64bit)
+title               R-Wert
+$....MARC input file produced by Marc Mentat 2021.2 (64bit)
 $...................................
 $....input file using extended precision
 extended
@@ -7,11 +7,11 @@ $...................................
 sizing                                 0        80       165         0
 alloc                       25
 elements                     7
-version                     14         1         0         1
+version                     15         1         0         1
 table                        0         0         2         1         1         0         0         1
 processor                    1         1         1         0
 $no list
-large stra                   2         1         0         0         0         0         0
+large stra                   2         1         0         0         0         0         0         0
 all points
 no echo                      1         2         3         4
 state vars                   2
@@ -269,8 +269,6 @@ coordinates
        163 3.999999999999999+1 9.999999999999996+0-5.000000000000000-1
        164 3.999999999999999+1 9.999999999999996+0 0.000000000000000+0
        165 3.999999999999999+1 9.999999999999996+0 5.000000000000000-1
-define              element             set                 DAMASK_elements
-           1          to          80
 define              node                set                 unten_y_nodes
            2           5           8          11          14
 define              node                set                 oben_y_nodes
@@ -283,6 +281,166 @@ define              node                set                 unten_z_nodes
            7          to           9
 define              node                set                 oben_z_nodes
          157          to         159
+define              element             set                 material0_elements
+           1
+define              element             set                 material1_elements
+           2
+define              element             set                 material2_elements
+           3
+define              element             set                 material3_elements
+           4
+define              element             set                 material4_elements
+           5
+define              element             set                 material5_elements
+           6
+define              element             set                 material6_elements
+           7
+define              element             set                 material7_elements
+           8
+define              element             set                 material8_elements
+           9
+define              element             set                 material9_elements
+          10
+define              element             set                 material10_elements
+          11
+define              element             set                 material11_elements
+          12
+define              element             set                 material12_elements
+          13
+define              element             set                 material13_elements
+          14
+define              element             set                 material14_elements
+          15
+define              element             set                 material15_elements
+          16
+define              element             set                 material16_elements
+          17
+define              element             set                 material17_elements
+          18
+define              element             set                 material18_elements
+          19
+define              element             set                 material19_elements
+          20
+define              element             set                 material20_elements
+          21
+define              element             set                 material21_elements
+          22
+define              element             set                 material22_elements
+          23
+define              element             set                 material23_elements
+          24
+define              element             set                 material24_elements
+          25
+define              element             set                 material25_elements
+          26
+define              element             set                 material26_elements
+          27
+define              element             set                 material27_elements
+          28
+define              element             set                 material28_elements
+          29
+define              element             set                 material29_elements
+          30
+define              element             set                 material30_elements
+          31
+define              element             set                 material31_elements
+          32
+define              element             set                 material32_elements
+          33
+define              element             set                 material33_elements
+          34
+define              element             set                 material34_elements
+          35
+define              element             set                 material35_elements
+          36
+define              element             set                 material36_elements
+          37
+define              element             set                 material37_elements
+          38
+define              element             set                 material38_elements
+          39
+define              element             set                 material39_elements
+          40
+define              element             set                 material40_elements
+          41
+define              element             set                 material41_elements
+          42
+define              element             set                 material42_elements
+          43
+define              element             set                 material43_elements
+          44
+define              element             set                 material44_elements
+          45
+define              element             set                 material45_elements
+          46
+define              element             set                 material46_elements
+          47
+define              element             set                 material47_elements
+          48
+define              element             set                 material48_elements
+          49
+define              element             set                 material49_elements
+          50
+define              element             set                 material50_elements
+          51
+define              element             set                 material51_elements
+          52
+define              element             set                 material52_elements
+          53
+define              element             set                 material53_elements
+          54
+define              element             set                 material54_elements
+          55
+define              element             set                 material55_elements
+          56
+define              element             set                 material56_elements
+          57
+define              element             set                 material57_elements
+          58
+define              element             set                 material58_elements
+          59
+define              element             set                 material59_elements
+          60
+define              element             set                 material60_elements
+          61
+define              element             set                 material61_elements
+          62
+define              element             set                 material62_elements
+          63
+define              element             set                 material63_elements
+          64
+define              element             set                 material64_elements
+          65
+define              element             set                 material65_elements
+          66
+define              element             set                 material66_elements
+          67
+define              element             set                 material67_elements
+          68
+define              element             set                 material68_elements
+          69
+define              element             set                 material69_elements
+          70
+define              element             set                 material70_elements
+          71
+define              element             set                 material71_elements
+          72
+define              element             set                 material72_elements
+          73
+define              element             set                 material73_elements
+          74
+define              element             set                 material74_elements
+          75
+define              element             set                 material75_elements
+          76
+define              element             set                 material76_elements
+          77
+define              element             set                 material77_elements
+          78
+define              element             set                 material78_elements
+          79
+define              element             set                 material79_elements
+          80
 hypoelastic
 
          1         0         1         0         1TKS                              0
@@ -294,13 +452,13 @@ mat color
          1         1       230         0         0
 table               weg_x
          1         1         0         0         2
-         1         2         2         0         0         2         0         0         2         0         0         2
+         1         2         2         0         0         2         0         0         2         0         0         2         0         0         0         0
  0.000000000000000+0 0.000000000000000+0
  2.000000000000000+2 1.600000000000000+1
 geometry
          0         0         2
          1         9         1       230         0         0
-r-value-sample
+r-wert-probe
  0.000000000000000+0 0.000000000000000+0 0.000000000000000+0 0.000000000000000+0 0.000000000000000+0 0.000000000000000+0 0.000000000000000+0
 
 usdata                       1
@@ -344,20 +502,655 @@ unten_fest_nodes
 oben_ziehen_nodes
 initial state
 
-         2         6         1         0         0         0DAMASK
+         2         6         1         0         0         0material0
  0.000000000000000+0
          0
          1
-DAMASK_elements
-loadcase            r-value
-         5
-DAMASK
+material0_elements
+initial state
+
+         2         6         1         0         0         0material1
+ 1.000000000000000+0
+         0
+         1
+material1_elements
+initial state
+
+         2         6         1         0         0         0material2
+ 2.000000000000000+0
+         0
+         1
+material2_elements
+initial state
+
+         2         6         1         0         0         0material3
+ 3.000000000000000+0
+         0
+         1
+material3_elements
+initial state
+
+         2         6         1         0         0         0material4
+ 4.000000000000000+0
+         0
+         1
+material4_elements
+initial state
+
+         2         6         1         0         0         0material5
+ 5.000000000000000+0
+         0
+         1
+material5_elements
+initial state
+
+         2         6         1         0         0         0material6
+ 6.000000000000000+0
+         0
+         1
+material6_elements
+initial state
+
+         2         6         1         0         0         0material7
+ 7.000000000000000+0
+         0
+         1
+material7_elements
+initial state
+
+         2         6         1         0         0         0material8
+ 8.000000000000000+0
+         0
+         1
+material8_elements
+initial state
+
+         2         6         1         0         0         0material9
+ 9.000000000000000+0
+         0
+         1
+material9_elements
+initial state
+
+         2         6         1         0         0         0material10
+ 10.000000000000000+0
+         0
+         1
+material10_elements
+initial state
+
+         2         6         1         0         0         0material11
+ 11.000000000000000+0
+         0
+         1
+material11_elements
+initial state
+
+         2         6         1         0         0         0material12
+ 12.000000000000000+0
+         0
+         1
+material12_elements
+initial state
+
+         2         6         1         0         0         0material13
+ 13.000000000000000+0
+         0
+         1
+material13_elements
+initial state
+
+         2         6         1         0         0         0material14
+ 14.000000000000000+0
+         0
+         1
+material14_elements
+initial state
+
+         2         6         1         0         0         0material15
+ 15.000000000000000+0
+         0
+         1
+material15_elements
+initial state
+
+         2         6         1         0         0         0material16
+ 16.000000000000000+0
+         0
+         1
+material16_elements
+initial state
+
+         2         6         1         0         0         0material17
+ 17.000000000000000+0
+         0
+         1
+material17_elements
+initial state
+
+         2         6         1         0         0         0material18
+ 18.000000000000000+0
+         0
+         1
+material18_elements
+initial state
+
+         2         6         1         0         0         0material19
+ 19.000000000000000+0
+         0
+         1
+material19_elements
+initial state
+
+         2         6         1         0         0         0material20
+ 20.000000000000000+0
+         0
+         1
+material20_elements
+initial state
+
+         2         6         1         0         0         0material21
+ 21.000000000000000+0
+         0
+         1
+material21_elements
+initial state
+
+         2         6         1         0         0         0material22
+ 22.000000000000000+0
+         0
+         1
+material22_elements
+initial state
+
+         2         6         1         0         0         0material23
+ 23.000000000000000+0
+         0
+         1
+material23_elements
+initial state
+
+         2         6         1         0         0         0material24
+ 24.000000000000000+0
+         0
+         1
+material24_elements
+initial state
+
+         2         6         1         0         0         0material25
+ 25.000000000000000+0
+         0
+         1
+material25_elements
+initial state
+
+         2         6         1         0         0         0material26
+ 26.000000000000000+0
+         0
+         1
+material26_elements
+initial state
+
+         2         6         1         0         0         0material27
+ 27.000000000000000+0
+         0
+         1
+material27_elements
+initial state
+
+         2         6         1         0         0         0material28
+ 28.000000000000000+0
+         0
+         1
+material28_elements
+initial state
+
+         2         6         1         0         0         0material29
+ 29.000000000000000+0
+         0
+         1
+material29_elements
+initial state
+
+         2         6         1         0         0         0material30
+ 30.000000000000000+0
+         0
+         1
+material30_elements
+initial state
+
+         2         6         1         0         0         0material31
+ 31.000000000000000+0
+         0
+         1
+material31_elements
+initial state
+
+         2         6         1         0         0         0material32
+ 32.000000000000000+0
+         0
+         1
+material32_elements
+initial state
+
+         2         6         1         0         0         0material33
+ 33.000000000000000+0
+         0
+         1
+material33_elements
+initial state
+
+         2         6         1         0         0         0material34
+ 34.000000000000000+0
+         0
+         1
+material34_elements
+initial state
+
+         2         6         1         0         0         0material35
+ 35.000000000000000+0
+         0
+         1
+material35_elements
+initial state
+
+         2         6         1         0         0         0material36
+ 36.000000000000000+0
+         0
+         1
+material36_elements
+initial state
+
+         2         6         1         0         0         0material37
+ 37.000000000000000+0
+         0
+         1
+material37_elements
+initial state
+
+         2         6         1         0         0         0material38
+ 38.000000000000000+0
+         0
+         1
+material38_elements
+initial state
+
+         2         6         1         0         0         0material39
+ 39.000000000000000+0
+         0
+         1
+material39_elements
+initial state
+
+         2         6         1         0         0         0material40
+ 40.000000000000000+0
+         0
+         1
+material40_elements
+initial state
+
+         2         6         1         0         0         0material41
+ 41.000000000000000+0
+         0
+         1
+material41_elements
+initial state
+
+         2         6         1         0         0         0material42
+ 42.000000000000000+0
+         0
+         1
+material42_elements
+initial state
+
+         2         6         1         0         0         0material43
+ 43.000000000000000+0
+         0
+         1
+material43_elements
+initial state
+
+         2         6         1         0         0         0material44
+ 44.000000000000000+0
+         0
+         1
+material44_elements
+initial state
+
+         2         6         1         0         0         0material45
+ 45.000000000000000+0
+         0
+         1
+material45_elements
+initial state
+
+         2         6         1         0         0         0material46
+ 46.000000000000000+0
+         0
+         1
+material46_elements
+initial state
+
+         2         6         1         0         0         0material47
+ 47.000000000000000+0
+         0
+         1
+material47_elements
+initial state
+
+         2         6         1         0         0         0material48
+ 48.000000000000000+0
+         0
+         1
+material48_elements
+initial state
+
+         2         6         1         0         0         0material49
+ 49.000000000000000+0
+         0
+         1
+material49_elements
+initial state
+
+         2         6         1         0         0         0material50
+ 50.000000000000000+0
+         0
+         1
+material50_elements
+initial state
+
+         2         6         1         0         0         0material51
+ 51.000000000000000+0
+         0
+         1
+material51_elements
+initial state
+
+         2         6         1         0         0         0material52
+ 52.000000000000000+0
+         0
+         1
+material52_elements
+initial state
+
+         2         6         1         0         0         0material53
+ 53.000000000000000+0
+         0
+         1
+material53_elements
+initial state
+
+         2         6         1         0         0         0material54
+ 54.000000000000000+0
+         0
+         1
+material54_elements
+initial state
+
+         2         6         1         0         0         0material55
+ 55.000000000000000+0
+         0
+         1
+material55_elements
+initial state
+
+         2         6         1         0         0         0material56
+ 56.000000000000000+0
+         0
+         1
+material56_elements
+initial state
+
+         2         6         1         0         0         0material57
+ 57.000000000000000+0
+         0
+         1
+material57_elements
+initial state
+
+         2         6         1         0         0         0material58
+ 58.000000000000000+0
+         0
+         1
+material58_elements
+initial state
+
+         2         6         1         0         0         0material59
+ 59.000000000000000+0
+         0
+         1
+material59_elements
+initial state
+
+         2         6         1         0         0         0material60
+ 60.000000000000000+0
+         0
+         1
+material60_elements
+initial state
+
+         2         6         1         0         0         0material61
+ 61.000000000000000+0
+         0
+         1
+material61_elements
+initial state
+
+         2         6         1         0         0         0material62
+ 62.000000000000000+0
+         0
+         1
+material62_elements
+initial state
+
+         2         6         1         0         0         0material63
+ 63.000000000000000+0
+         0
+         1
+material63_elements
+initial state
+
+         2         6         1         0         0         0material64
+ 64.000000000000000+0
+         0
+         1
+material64_elements
+initial state
+
+         2         6         1         0         0         0material65
+ 65.000000000000000+0
+         0
+         1
+material65_elements
+initial state
+
+         2         6         1         0         0         0material66
+ 66.000000000000000+0
+         0
+         1
+material66_elements
+initial state
+
+         2         6         1         0         0         0material67
+ 67.000000000000000+0
+         0
+         1
+material67_elements
+initial state
+
+         2         6         1         0         0         0material68
+ 68.000000000000000+0
+         0
+         1
+material68_elements
+initial state
+
+         2         6         1         0         0         0material69
+ 69.000000000000000+0
+         0
+         1
+material69_elements
+initial state
+
+         2         6         1         0         0         0material70
+ 70.000000000000000+0
+         0
+         1
+material70_elements
+initial state
+
+         2         6         1         0         0         0material71
+ 71.000000000000000+0
+         0
+         1
+material71_elements
+initial state
+
+         2         6         1         0         0         0material72
+ 72.000000000000000+0
+         0
+         1
+material72_elements
+initial state
+
+         2         6         1         0         0         0material73
+ 73.000000000000000+0
+         0
+         1
+material73_elements
+initial state
+
+         2         6         1         0         0         0material74
+ 74.000000000000000+0
+         0
+         1
+material74_elements
+initial state
+
+         2         6         1         0         0         0material75
+ 75.000000000000000+0
+         0
+         1
+material75_elements
+initial state
+
+         2         6         1         0         0         0material76
+ 76.000000000000000+0
+         0
+         1
+material76_elements
+initial state
+
+         2         6         1         0         0         0material77
+ 77.000000000000000+0
+         0
+         1
+material77_elements
+initial state
+
+         2         6         1         0         0         0material78
+ 78.000000000000000+0
+         0
+         1
+material78_elements
+initial state
+
+         2         6         1         0         0         0material79
+ 79.000000000000000+0
+         0
+         1
+material79_elements
+loadcase            R-Wert
+        83
+material0
+material1
+material2
+material3
+material4
+material5
+material6
+material7
+material8
+material9
+material10
+material11
+material12
+material13
+material14
+material15
+material16
+material17
+material18
+material19
+material20
+material21
+material22
+material23
+material24
+material25
+material26
+material27
+material28
+material29
+material30
+material31
+material32
+material33
+material34
+material35
+material36
+material37
+material38
+material39
+material40
+material41
+material42
+material43
+material44
+material45
+material46
+material47
+material48
+material49
+material50
+material51
+material52
+material53
+material54
+material55
+material56
+material57
+material58
+material59
+material60
+material61
+material62
+material63
+material64
+material65
+material66
+material67
+material68
+material69
+material70
+material71
+material72
+material73
+material74
+material75
+material76
+material77
+material78
+material79
 unten_z
 unten_y
 unten_fest
 no print
 post
-         6        16        17         0         0        19        20         0         1         0         0         0         0         0         0         0
+         3        16        17         0         0        19        20         0         1         0         0         0         0         0         0         0
+        17         0
+       301         0
+       311         0
 parameters
  1.000000000000000+0 1.000000000000000+9 1.000000000000000+2 1.000000000000000+6 2.500000000000000-1 5.000000000000000-1 1.500000000000000+0-5.000000000000000-1
  8.625000000000000+0 2.000000000000000+1 1.000000000000000-4 1.000000000000000-6 1.000000000000000+0 1.000000000000000-4
@@ -367,9 +1160,9 @@ parameters
  3.000000000000000+0 4.000000000000000-1
 end option
 $...................
-$....start of loadcase Tensile
-title               Tensile
-loadcase            Tensile
+$....start of loadcase Ziehen
+title               Ziehen
+loadcase            Ziehen
          6
 unten_z
 unten_y
@@ -392,5 +1185,5 @@ auto load
 time step
  2.000000000000000+0
 continue
-$....end of loadcase Tensile
+$....end of loadcase Ziehen
 $...................

examples/config/Phase_Dislotungsten_W.yaml

@@ -1,26 +0,0 @@
-type: dislotungsten
-
-N_sl: [12]
-
-rho_mob_0: [1.0e+9]
-rho_dip_0: [1.0]
-
-nu_a: [9.1e+11]
-b_sl: [2.72e-10]
-Delta_H_kp,0: [2.61154e-19]  # 1.63 eV, Delta_H0
-
-tau_Peierls: [2.03e+9]
-p_sl: [0.86]
-q_sl: [1.69]
-h: [2.566e-10]
-w: [2.992e-09]
-B: [8.3e-5]
-D_a: 1.0 # d_edge
-
-# climb (disabled)
-D_0: 0.0
-Q_cl: 0.0
-V_cl: [0.0]
-
-h_sl-sl: [0.009, 0.72, 0.009, 0.05, 0.05, 0.06, 0.09]
-a_nonSchmid: [0.938, 0.71, 4.43]

examples/config/Phase_Dislotwin_TWIP-Steel-FeMnC.yaml

@@ -1,31 +0,0 @@
-type: dislotwin
-output: [rho_mob, rho_dip, gamma_sl, Lambda_sl, tau_pass, f_tw, Lambda_tw, tau_hat_tw, f_tr]
-D: 2.0e-5
-N_sl: [12]
-b_sl: [2.56e-10]
-rho_mob_0: [1.0e+12]
-rho_dip_0: [1.0]
-v_0: [1.0e+4]
-Q_sl: [3.7e-19]
-p_sl: [1.0]
-q_sl: [1.0]
-tau_0: [1.5e+8]
-i_sl: [10.0]                 # Adj. parameter controlling dislocation mean free path
-D_0: 4.0e-5                  # Vacancy diffusion prefactor  / m^2/s
-D_a: 1.0                     # minimum dipole distance / b
-Q_cl: 4.5e-19                # Activation energy for climb / J
-h_sl-sl: [0.122, 0.122, 0.625, 0.07, 0.137, 0.137, 0.122]  # Interaction coefficients (Kubin et al. 2008)
-# twinning parameters
-N_tw: [12]
-b_tw: [1.47e-10]             # Burgers vector length of twin system / b
-t_tw: [5.0e-8]               # Twin stack mean thickness / m
-L_tw: 442.0                  # Length of twin nuclei / b
-x_c_tw: 1.0e-9               # critical distance for formation of twin nucleus / m
-V_cs:  1.67e-29              # cross slip volume / m^3
-p_tw: [10.0]                 # r-exponent in twin formation probability
-i_tw: 1.0                    # Adj. parameter controlling twin mean free path
-h_sl-tw: [0.0, 1.0, 1.0]     # dislocation-twin interaction coefficients
-h_tw-tw: [0.0, 1.0]          # twin-twin interaction coefficients
-T_ref: 0.0
-Gamma_sf: -0.0396            # stacking fault energy / J/m^2 at zero K; TWIP steel: -0.0526; Cu: -0.0396
-Gamma_sf,T: 0.0002         # temperature dependence / J/(m^2 K) of stacking fault energy

examples/config/Phase_Phenopowerlaw_BCC-Martensite.yaml

@@ -1,17 +0,0 @@
-# Tasan et.al. 2015 Acta Materalia
-# Tasan et.al. 2015 International Journal of Plasticity
-# Diehl et.al. 2015 Meccanica
-Martensite:
-  lattice: cI
-  mechanical:
-    elastic: {C_11: 417.4e+9, C_12: 242.4e+9, C_44: 211.1e+9, type: Hooke}
-    plastic:
-      N_sl: [12, 12]
-      a_sl: 2.0
-      dot_gamma_0_sl: 0.001
-      h_0_sl-sl: 563.0e+9
-      h_sl-sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4]
-      n_sl: 20
-      type: phenopowerlaw
-      xi_0_sl: [405.8e+6, 456.7e+6]
-      xi_inf_sl: [872.9e+6, 971.2e+6]

examples/config/debug.yaml

@@ -1,12 +0,0 @@
-phase: [basic, extensive, selective]
-CPFEM: [basic, extensive, selective]
-
-# options for selective debugging
-element: 1
-integrationpoint: 1
-constituent: 1
-
-# solver-specific
-mesh: [PETSc]
-grid: [basic, rotation, PETSc]
-Marc: [basic]

examples/config/homogenization/8grains.yaml

@@ -0,0 +1 @@
+N_constituents: 8

examples/config/homogenization/Homogenization_Isostrain_Parallel3.config

@@ -1,4 +0,0 @@
-[Parallel3]
-mech	        isostrain
-nconstituents	3
-mapping	        sum		# or 'parallel'

examples/config/homogenization/bicrystal.yaml

@@ -0,0 +1 @@
+N_constituents: 2

examples/config/homogenization/damage/pass_direct.yaml

@@ -0,0 +1,3 @@
+# For single point calculations, requires N_constituents = 1
+type: pass
+output: ['T']

examples/config/homogenization/direct.yaml

@@ -0,0 +1 @@
+N_constituents: 1

examples/config/homogenization/mechanical/RGC_8grains.yaml

@@ -1,10 +1,8 @@
-8Grains:
-  N_constituents: 8
-  mechanical:
-    type: RGC
-    D_alpha: [4.0e-06, 4.0e-06, 2.0e-06]
-    a_g: [0.0, 0.0, 0.0]
-    c_alpha: 2.0
-    cluster_size: [2, 2, 2]
-    output: [M, Delta_V, avg_dot_a, max_dot_a]
-    xi_alpha: 10.0
+# For Relaxed Grain Cluster homogenization, requires N_constituents = 8
+type: RGC
+D_alpha: [4.0e-06, 4.0e-06, 2.0e-06]
+a_g: [0.0, 0.0, 0.0]
+c_alpha: 2.0
+cluster_size: [2, 2, 2]
+output: [M, Delta_V, avg_dot_a, max_dot_a]
+xi_alpha: 10.0

examples/config/homogenization/mechanical/isostrain_Taylor2.yaml

@@ -1,3 +0,0 @@
-Taylor2:
-  N_constituents: 2
-  mechanical: {type: isostrain}

examples/config/homogenization/mechanical/isostrain_polycrystal.yaml

@@ -0,0 +1,3 @@
+# For Taylor homogenization with N_constituents > 1
+type: isostrain
+output: ['F', 'P']

examples/config/homogenization/mechanical/pass_direct.yaml

@@ -0,0 +1,3 @@
+# For single point calculations, requires N_constituents = 1
+type: pass
+output: ['F', 'P']

examples/config/homogenization/thermal/isotemperature_polycrystal.yaml

@@ -0,0 +1,3 @@
+# For homogenization with N_constituents > 1
+type: isotemperature
+output: ['T']

examples/config/homogenization/thermal/pass_direct.yaml

@@ -0,0 +1,3 @@
+# For single point calculations, requires N_constituents = 1
+type: pass
+output: ['T']

examples/config/numerics.yaml

@@ -1,83 +1,100 @@
-# Available numerical parameters
-# Case sensitive keys
+# Default values of all available numerical parameters
+# Please note that keys are case sensitive
+
+solver:
+  grid:
+    N_staggered_iter_max: 10            # max number of field-level staggered iterations
+    N_cutback_max:        3             # maximum cutback level (0: 1, 1: 0.5, 2: 0.25, etc)
+
+    damage:
+      N_iter_max: 100                   # maximum iteration number
+      eps_abs_phi: 1.0e-2               # absolute tolerance for damage evolution
+      eps_rel_phi: 1.0e-6               # relative tolerance for damage evolution
+      phi_min: 1.0e-6                   # residual integrity
+
+    thermal:
+      N_iter_max: 100                   # maximum iteration number
+      eps_abs_T: 1.0e-2                 # absolute tolerance for thermal equilibrium
+      eps_rel_T: 1.0e-6                 # relative tolerance for thermal equilibrium
+
+    mechanical:
+      N_iter_min: 1                     # minimum iteration number
+      N_iter_max: 100                   # maximum iteration number
+      eps_abs_div(P): 1.0e-4            # absolute tolerance for fulfillment of stress equilibrium
+      eps_rel_div(P): 5.0e-4            # relative tolerance for fulfillment of stress equilibrium
+      eps_abs_P: 1.0e3                  # absolute tolerance for fulfillment of stress BC
+      eps_rel_P: 1.0e-3                 # relative tolerance for fulfillment of stress BC
+      update_gamma: false               # update Gamma-operator with current dPdF (not possible if FFT: memory_efficient == true)
+      PETSc_options: -snes_type ngmres -snes_ngmres_anderson   # PETSc solver options
+
+    FFT:
+      memory_efficient: true            # precalculate Gamma-operator (81 doubles per point)
+      divergence_correction: size+grid  # use size-independent divergence criterion {none, size, size+grid}
+      derivative: continuous            # approximation used for derivatives in Fourier space {continuous, central_difference, FWBW_difference}
+      FFTW_plan_mode: FFTW_MEASURE      # planning-rigor flags, see manual at https://www.fftw.org/fftw3_doc/Planner-Flags.html
+      FFTW_timelimit: -1.0              # time limit of plan creation for FFTW, see manual on www.fftw.org. (-1.0: disable time limit)
+      alpha: 1.0                        # polarization scheme parameter 0.0 < alpha < 2.0 (1.0: AL scheme, 2.0: accelerated scheme)
+      beta: 1.0                         # polarization scheme parameter 0.0 <  beta < 2.0 (1.0: AL scheme, 2.0: accelerated scheme)
+      eps_abs_curl(F): 1.0e-10          # absolute tolerance for fulfillment of strain compatibility
+      eps_rel_curl(F): 5.0e-4           # relative tolerance for fulfillment of strain compatibility
+
+  mesh:
+    N_cutback_max:        3             # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc)
+    N_staggered_iter_max: 10            # max number of field level staggered iterations
+    p_s:                  2             # order of displacement shape functions
+    p_i:                  2             # order of quadrature rule required
+    bbarstabilization:    false
+
+    mechanical:
+      N_iter_max:         250           # Maximum iteration number
+      eps_abs_div(P):     1.0e-10       # absolute tolerance for mechanical equilibrium
+      eps_rel_div(P):     1.0e-4        # relative tolerance for mechanical equilibrium
+
+  Marc:
+    unit_length:          1.0           # physical length of one computational length unit
+
 
 homogenization:
-  mech:
+  mechanical:
     RGC:
-      atol:                     1.0e+4       # absolute tolerance of RGC residuum (in Pa)
-      rtol:                     1.0e-3       # relative ...
-      amax:                     1.0e+10      # absolute upper-limit of RGC residuum (in Pa)
-      rmax:                     1.0e+2       # relative ...
-      perturbpenalty:           1.0e-7       # perturbation for computing penalty tangent
-      relevantmismatch:         1.0e-5       # minimum threshold of mismatch
-      viscositypower:           1.0e+0       # power (sensitivity rate) of numerical viscosity in RGC scheme
-      viscositymodulus:         0.0e+0       # stress modulus of RGC numerical viscosity (zero = without numerical viscosity)
-                                             # suggestion: larger than the aTol_RGC but still far below the expected flow stress of material
-      refrelaxationrate:        1.0e-3       # reference rate of relaxation (about the same magnitude as straining rate, possibly a bit higher)
-      maxrelaxationrate:        1.0e+0       # threshold of maximum relaxation vector increment (if exceed this then cutback)
-      maxvoldiscrepancy:        1.0e-5       # maximum allowable relative volume discrepancy
-      voldiscrepancymod:        1.0e+12
-      discrepancypower:         5.0
+      eps_abs_P:           1.0e+4       # absolute tolerance of RGC residuum (in Pa)
+      eps_rel_P:           1.0e-3       # relative ...
+      eps_abs_max:         1.0e+10      # absolute upper-limit of RGC residuum (in Pa)
+      eps_rel_max:         1.0e+2       # relative ...
+      Delta_a:             1.0e-7       # perturbation for computing penalty tangent
+      relevant_mismatch:   1.0e-5       # minimum threshold of mismatch
+      viscosity_exponent:  1.0e+0       # power (sensitivity rate) of numerical viscosity in RGC scheme
+      viscosity_modulus:   0.0e+0       # stress modulus of RGC numerical viscosity (0: without numerical viscosity)
+                                        # suggestion: larger than the aTol_RGC but still far below the expected flow stress of material
+      dot_a_ref:           1.0e-3       # reference rate of relaxation (about the same magnitude as straining rate, possibly a bit higher)
+      dot_a_max:           1.0e+0       # threshold of maximum relaxation vector increment (if exceed this then cutback)
+      Delta_V_max:         1.0e-5       # maximum allowable relative volume discrepancy
+      Delta_V_modulus:     1.0e+12
+      Delta_V_exponent:    5.0
 
-  generic:
-    subStepMin:               1.0e-3       # minimum (relative) size of sub-step allowed during cutback in homogenization
-    subStepSize:              0.25         # size of substep when cutback introduced in homogenization (value between 0 and 1)
-    stepIncrease:             1.5          # increase of next substep size when previous substep converged in homogenization (value higher than 1)
-    nMPstate:                 10           # materialpoint state loop limit
 
-grid:
-  eps_div_atol:                1.0e-3       # absolute tolerance for fulfillment of stress equilibrium
-  eps_div_rtol:                5.0e-4       # relative tolerance for fulfillment of stress equilibrium
-  eps_curl_atol:               1.0e-12      # absolute tolerance for fulfillment of strain compatibility
-  eps_curl_rtol:               5.0e-4       # relative tolerance for fulfillment of strain compatibility
-  eps_stress_atol:             1.0e+3        # absolute tolerance for fulfillment of stress BC
-  eps_stress_rtol:             0.01         # relative tolerance for fulfillment of stress BC
-  eps_damage_atol:             1.0e-2       # absolute tolerance for damage evolution
-  eps_damage_rtol:             1.0e-6       # relative tolerance for damage evolution
-  eps_thermal_atol:            1.0e-2       # absolute tolerance for thermal equilibrium
-  eps_thermal_rtol:            1.0e-6       # relative tolerance for thermal equilibrium
-  itmax:                       250          # Maximum iteration number
-  itmin:                       2            # Minimum iteration number
-  fftw_timelimit:              -1.0          # timelimit of plan creation for FFTW, see manual on www.fftw.org, Default -1.0: disable timelimit
-  fftw_plan_mode:              FFTW_PATIENT # reads the planing-rigor flag, see manual on www.fftw.org, Default FFTW_PATIENT: use patient planner flag
-  maxCutBack:                  3            # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc)
-  maxStaggeredIter:            10           # max number of field level staggered iterations
-  memory_efficient:            1            # Precalculate Gamma-operator (81 double per point)
-  update_gamma:                false        # Update Gamma-operator with current dPdF (not possible if memory_efficient=1)
-  divergence_correction:       2            # Use size-independent divergence criterion
-  derivative:                  continuous   # Approximation used for derivatives in Fourier space
-  petsc_options:               -snes_type ngmres -snes_ngmres_anderson # PetSc solver options
-  alpha:                       1.0          # polarization scheme parameter 0.0 < alpha < 2.0. alpha = 1.0 ==> AL scheme, alpha = 2.0 ==> accelerated scheme
-  beta:                        1.0          # polarization scheme parameter 0.0 < beta < 2.0. beta = 1.0 ==> AL scheme, beta = 2.0 ==> accelerated scheme
+phase:
+  mechanical:
+    r_cutback_min:             1.0e-3   # minimum (relative) size of step allowed during cutback in phase state calculation
+    r_cutback:                 0.25     # factor to decrease size of step when cutback introduced in phase state calculation (value between 0 and 1)
+    r_increase:                1.5      # factor to increase size of next step when previous step converged in phase state calculation
+    eps_rel_state:             1.0e-6   # relative tolerance in phase state loop (abs tol provided by constitutive law)
+    N_iter_state_max:          10       # state loop limit
 
-mesh:
-  maxCutBack:                  3            # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc)
-  maxStaggeredIter:            10           # max number of field level staggered iterations
-  structorder:                 2            # order of displacement shape functions (when mesh is defined)
-  bbarstabilisation:           false
-  integrationorder:            2            # order of quadrature rule required (when mesh is defined)
-  itmax:                       250          # Maximum iteration number
-  itmin:                       2            # Minimum iteration number
-  eps_struct_atol:             1.0e-10      # absolute tolerance for mechanical equilibrium
-  eps_struct_rtol:             1.0e-4       # relative tolerance for mechanical equilibrium
+    plastic:
+      r_linesearch_Lp:         0.5      # factor to decrease the step if Lp calculation fails to converge
+      eps_rel_Lp:              1.0e-6   # relative tolerance in Lp residuum
+      eps_abs_Lp:              1.0e-8   # absolute tolerance in Lp residuum
+      N_iter_Lp_max:           40       # stress loop limit for Lp
+      f_update_jacobi_Lp:      1        # frequency of Jacobian update of residuum in Lp
+      integrator_state:        FPI      # integration method (FPI = Fixed Point Iteration, Euler = Euler, AdaptiveEuler = Adaptive Euler, RK4 = classical 4th order Runge-Kutta, RKCK45 = 5th order Runge-Kutta Cash-Karp)
 
-crystallite:
-  subStepMin:                  1.0e-3       # minimum (relative) size of sub-step allowed during cutback in crystallite
-  subStepSize:                 0.25         # size of substep when cutback introduced in crystallite (value between 0 and 1)
-  stepIncrease:                1.5          # increase of next substep size when previous substep converged in crystallite (value higher than 1)
-  subStepSizeLp:               0.5          # size of first substep when cutback in Lp calculation
-  subStepSizeLi:               0.5          # size of first substep when cutback in Li calculation
-  nState:                      10           # state loop limit
-  nStress:                     40           # stress loop limit
-  rtol_State:                  1.0e-6       # relative tolerance in crystallite state loop (abs tol provided by constitutive law)
-  rtol_Stress:                 1.0e-6       # relative tolerance in crystallite stress loop (Lp residuum)
-  atol_Stress:                 1.0e-8       # absolute tolerance in crystallite stress loop (Lp residuum!)
-  integrator:                  FPI          # integration method (FPI = Fixed Point Iteration, Euler = Euler, AdaptiveEuler = Adaptive Euler, RK4 = classical 4th order Runge-Kutta, RKCK45 = 5th order Runge-Kutta Cash-Karp)
-  iJacoLpresiduum:             1            # frequency of Jacobian update of residuum in Lp
-
-commercialFEM:
-  unitlength:                  1            # physical length of one computational length unit
+    eigen:
+      r_linesearch_Li:         0.5      # factor to decrease the step if Li calculation fails to converge
+      eps_rel_Li:              1.0e-6   # relative tolerance in Li residuum
+      eps_abs_Li:              1.0e-8   # absolute tolerance in Li residuum
+      N_iter_Li_max:           40       # stress loop limit for Li
+      f_update_jacobi_Li:      1        # frequency of updating the Jacobian of residuum in Li
 
 generic:
-  random_seed:                 0            # fixed seeding for pseudo-random number generator, Default 0: use random seed.
-  residualStiffness:           1.0e-6       # non-zero residual damage.
+  random_seed:                 0        # fixed seeding for pseudo-random number generator (0: use random seed)

examples/config/phase/AISI304.yaml

@@ -0,0 +1,7 @@
+references:
+  - H.M. Ledbetter,
+    physica status solidi (a) 85(1):89-96, 1984,
+    https://doi.org/10.1002/pssa.2210850111
+
+lattice: cF
+rho: 7937.0

examples/config/phase/Ag.yaml

@@ -0,0 +1,5 @@
+references:
+  - https://en.wikipedia.org/wiki/Silver
+
+lattice: cF
+rho: 10490.0

examples/config/phase/Al.yaml

@@ -1,4 +1,5 @@
 references:
   - https://en.wikipedia.org/wiki/Aluminium
+
 lattice: cF
 rho: 2700.0

examples/config/phase/Au.yaml

@@ -1,4 +1,5 @@
 references:
   - https://en.wikipedia.org/wiki/Gold
+
 lattice: cF
 rho: 19300.0

examples/config/phase/Cu.yaml

@@ -1,4 +1,5 @@
 references:
   - https://en.wikipedia.org/wiki/Copper
+
 lattice: cF
 rho: 8960.0

examples/config/phase/Fe.yaml

@@ -1,4 +1,5 @@
 references:
   - https://en.wikipedia.org/wiki/Iron
+
 lattice: cI
 rho: 7874.0

examples/config/phase/Mg.yaml

@@ -2,6 +2,7 @@ references:
   - D. Tromans,
     International Journal of Recent Research and Applied Studies 6(4):462-483, 2011,
     https://www.arpapress.com/Volumes/Vol6Issue4/IJRRAS_6_4_14.pdf
+
 lattice: hP
 c/a: 1.62350
 rho: 1740.0

examples/config/phase/Ni.yaml

@@ -1,4 +1,5 @@
 references:
   - https://en.wikipedia.org/wiki/Nickel
+
 lattice: cF
 rho: 8908.0

examples/config/phase/Pt.yaml

@@ -0,0 +1,5 @@
+references:
+  - https://en.wikipedia.org/wiki/Platinum
+
+lattice: cF
+rho: 21450.0

examples/config/phase/Sn-beta.yaml

@@ -0,0 +1,9 @@
+references:
+  - J.A. Rayne and B.S. Chandrasekhar,
+    Physical Review 120(5):1658-1663, 1960,
+    https://doi.org/10.1103/PhysRev.120.1658
+  - https://en.wikipedia.org/wiki/Tin
+
+lattice: tI
+c/a: 0.5458 # T=300K (c=31.83nm, a=5.832nm)
+rho: 7265.0

examples/config/phase/Ti.yaml

@@ -1,6 +1,7 @@
 references:
   - https://www.totalmateria.com/page.aspx?ID=CheckArticle&site=ktn&NM=221
   - https://en.wikipedia.org/wiki/Titanium
+
 lattice: hP
 c/a: 1.587
 rho: 4506.0

examples/config/phase/W.yaml

@@ -1,4 +1,5 @@
 references:
   - https://en.wikipedia.org/wiki/Tungsten
-lattice: cF
+
+lattice: cI
 rho: 19300.0

examples/config/phase/bct.yaml

@@ -0,0 +1,2 @@
+lattice: tI
+c/a: 0.55

examples/config/phase/damage/anisobrittle_cubic.yaml

@@ -1,11 +1,13 @@
 type: anisobrittle
-N_cl: [3]
-g_crit: [0.5e+7]
-s_crit: [0.006666]
-dot_o: 1.e-3
-q: 20
 
 output: [f_phi]
 
-D_11: 1.0
+N_cl: [3]
+
+g_crit: [0.5e+7]
+s_crit: [0.006666]
+dot_o_0: 1.e-3
+p: 20
+
+l_c: 1.0
 mu: 0.001

examples/config/phase/damage/isobrittle_generic.yaml

@@ -1,7 +1,7 @@
 type: isobrittle
-W_crit: 1400000.0
 
 output: [f_phi]
 
-D_11: 1.0
+G_crit: 1400000.0
+l_c: 1.0
 mu: 0.001

examples/config/phase/hcp.yaml

@@ -0,0 +1,2 @@
+lattice: hP
+c/a: 1.6333

examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml

@@ -0,0 +1,14 @@
+type: thermalexpansion
+
+references:
+  - R.H. Bogaard et al.,
+    Thermochimica Acta 218:373-393, 1993,
+    https://doi.org/10.1016/0040-6031(93)80437-F,
+    fit to Fig. 6 (T_min=100K, T_max=1200K)
+
+Alpha_11: 14.9e-6
+Alpha_11,T: 1.838e-08
+Alpha_11,T^2: -2.028e-11
+Alpha_11,T^3: 9.173e-15
+
+T_ref: 293.15

examples/config/phase/mechanical/eigen/thermalexpansion_Al.yaml

@@ -1,5 +1,7 @@
 type: thermalexpansion
+
 references:
-  - https://en.wikipedia.org/wiki/Thermal_expansion
-A_11: 23.1e-6
-T_ref: 293.15
+  - https://en.wikipedia.org/wiki/Thermal_expansion,
+    293.15K
+
+Alpha_11: 23.1e-6

examples/config/phase/mechanical/eigen/thermalexpansion_Au.yaml

@@ -1,5 +1,7 @@
 type: thermalexpansion
+
 references:
-  - https://en.wikipedia.org/wiki/Thermal_expansion
-A_11: 14.e-6
-T_ref: 293.15
+  - https://en.wikipedia.org/wiki/Thermal_expansion,
+    293.15K
+
+Alpha_11: 14.e-6

examples/config/phase/mechanical/eigen/thermalexpansion_C35E.yaml

@@ -1,8 +1,11 @@
 type: thermalexpansion
+
 references:
   - https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg,
-    fitted from image description (Scilab code)
-A_11: 12.70371e-6
-A_11,T: 7.54e-9
-A_11,T^2: -1.0e-11
-T_ref: 273.0
+    fit to image description (Scilab code)
+
+Alpha_11: 10.2e-6
+Alpha_11,T: 1.260e-08
+Alpha_11,T^2: -1.000e-11
+
+T_ref: 293.15

examples/config/phase/mechanical/eigen/thermalexpansion_Cu.yaml

@@ -1,5 +1,7 @@
 type: thermalexpansion
+
 references:
-  - https://en.wikipedia.org/wiki/Thermal_expansion
-A_11: 17.e-6
-T_ref: 293.15
+  - https://en.wikipedia.org/wiki/Thermal_expansion,
+    293.15K
+
+Alpha_11: 17.e-6

examples/config/phase/mechanical/eigen/thermalexpansion_Fe.yaml

@@ -1,5 +1,7 @@
 type: thermalexpansion
+
 references:
-  - https://en.wikipedia.org/wiki/Thermal_expansion
-A_11: 11.8e-6
-T_ref: 293.15
+  - https://en.wikipedia.org/wiki/Thermal_expansion,
+    293.15K
+
+Alpha_11: 11.8e-6

examples/config/phase/mechanical/eigen/thermalexpansion_SiC-alpha.yaml

@@ -0,0 +1,16 @@
+type: thermalexpansion
+
+references:
+  - Z. Li and R.C. Bradt,
+    Journal of the American Ceramic Society 69(12):863-866, 1986,
+    https://doi.org/10.1111/j.1151-2916.1986.tb07385.x
+
+Alpha_11: 3.27e-6
+Alpha_11,T: 3.25e-9
+Alpha_11,T^2: -1.36e-12
+
+Alpha_33: 3.18e-6
+Alpha_33,T: 2.48e-9
+Alpha_33,T^2: -8.51e-13
+
+T_ref: 273.15

examples/config/phase/mechanical/eigen/thermalexpansion_SiC-beta.yaml

@@ -0,0 +1,12 @@
+type: thermalexpansion
+
+references:
+  - Z. Li and R.C. Bradt,
+    Journal of Materials Science 21:4366-4368, 1986,
+    https://doi.org/10.1007/BF01106557
+
+Alpha_11: 3.19e-6
+Alpha_11,T: 3.60e-9
+Alpha_11,T^2: -1.68e-12
+
+T_ref: 273.15

examples/config/phase/mechanical/eigen/thermalexpansion_Sn-beta.yaml

@@ -0,0 +1,17 @@
+type: thermalexpansion
+
+references:
+  - V.T. Deshpande and D.B. Sirdeshmukh,
+    Acta Crystallographica 15:294-295, 1962,
+    https://doi.org/10.1107/S0365110X62000742,
+    fit to Tab. 2 (T_min=30ºC, T_max=210ºC)
+
+Alpha_11: 16.4e-6
+Alpha_11,T: 1.799e-08
+Alpha_11,T^2: 1.734e-10
+
+Alpha_33: 32.6e-6
+Alpha_33,T: 1.387e-08
+Alpha_33,T^2: 5.794e-10
+
+T_ref: 293.15

examples/config/phase/mechanical/eigen/thermalexpansion_W.yaml

@@ -1,5 +1,7 @@
 type: thermalexpansion
+
 references:
-  - https://en.wikipedia.org/wiki/Thermal_expansion
-A_11: 4.5e-6
-T_ref: 293.15
+  - https://en.wikipedia.org/wiki/Thermal_expansion,
+    293.15K
+
+Alpha_11: 4.5e-6

examples/config/phase/mechanical/eigen/thermalexpansion_X20Cr13.yaml

@@ -1,7 +1,10 @@
 type: thermalexpansion
+
 references:
-  - https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg
-    fitted from image description (Scilab code)
-A_11: 11.365e-6
-A_11,T: 5.0e-9
-T_ref: 273.0
+  - https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg,
+    fit to Scilab code for generating the image (T_min=100ºC, T_max=400ºC)
+
+Alpha_11: 10.1e-6
+Alpha_11,T: 5.000e-09
+
+T_ref: 293.15

examples/config/phase/mechanical/elastic/Hooke_AISI304.yaml

@@ -0,0 +1,10 @@
+type: Hooke
+
+references:
+  - H.M. Ledbetter,
+    physica status solidi (a) 85(1):89-96, 1984,
+    https://doi.org/10.1002/pssa.2210850111
+
+C_11: 204.6e+9
+C_12: 137.7e+9
+C_44: 126.2e+9

examples/config/phase/mechanical/elastic/Hooke_Ag.yaml

@@ -0,0 +1,25 @@
+type: Hooke
+
+references:
+  - J.R. Neighbours and G.A. Alers,
+    Physical Review 111:707-712, 1958,
+    https://doi.org/10.1103/PhysRev.111.707,
+    fit to Tab. I (T_min=100K, T_max=300K)
+  - Y.A. Chang and L. Himmel,
+    Journal of Applied Physics 37:3567-3572, 1966,
+    https://doi.org/10.1063/1.1708903,
+    fit to Tab. II (T_min=300K, T_max=800K)
+
+C_11: 124.1e+9
+C_11,T: -3.148e+7
+C_11,T^2: -6.594e+3
+
+C_12: 93.7e+9
+C_12,T: -1.657e+7
+C_12,T^2: -4.220e+3
+
+C_44: 46.4e+9
+C_44,T: -1.775e+7
+C_44,T^2: -1.973e+3
+
+T_ref: 293.15

examples/config/phase/mechanical/elastic/Hooke_Al.yaml

@@ -1,8 +1,25 @@
 type: Hooke
+
 references:
-  - J. Vallin et al.,
-    Journal of Applied Physics 35(6):1825-1826, 1964,
-    https://doi.org/10.1063/1.1713749
-C_11: 107.3e+9
-C_12: 60.8e+9
-C_44: 28.3e+9
+  - G.N. Kamm and G.A. Alers,
+    Journal of Applied Physics 35:327-330, 1964,
+    https://doi.org/10.1063/1.1713309,
+    fit to Tab. I (T_min=100K, T_max=300K)
+  - D. Gerlich and E.S. Fisher,
+    Journal of Physics and Chemistry of Solids 30:1197-1205, 1969,
+    https://doi.org/10.1016/0022-3697(69)90377-1,
+    fit to Tab. 2 (T_min=293K, T_max=900K)
+
+C_11: 106.9e+9
+C_11,T: -3.691e+7
+C_11,T^2: -9.790e+3
+
+C_12: 60.5e+9
+C_12,T: -8.412e+6
+C_12,T^2: -3.972e+3
+
+C_44: 28.4e+9
+C_44,T: -1.413e+7
+C_44,T^2: -3.408e+3
+
+T_ref: 293.15

examples/config/phase/mechanical/elastic/Hooke_Au.yaml

@@ -1,9 +1,25 @@
 type: Hooke
+
 references:
-  - J.P. Hirth and J. Lothe,
-    Theory of Dislocations, 1982,
-    John Wiley & Sons,
-    page 837
-C_11: 186.e+9
-C_12: 157.e+9
-C_44: 42.e+9
+  - J.R. Neighbours and G.A. Alers,
+    Physical Review 111:707-712, 1958,
+    https://doi.org/10.1103/PhysRev.111.707,
+    fit to Tab. II (T_min=100K, T_max=300K)
+  - Y.A. Chang and L. Himmel,
+    Journal of Applied Physics 37:3567-3572, 1966,
+    https://doi.org/10.1063/1.1708903,
+    fit to Tab. III (T_min=300K, T_max=800K)
+
+C_11: 192.7e+9
+C_11,T: -3.472e+7
+C_11,T^2: 1.102e+3
+
+C_12: 163.2e+9
+C_12,T: -2.607e+7
+C_12,T^2: 2.397e+3
+
+C_44: 42.2e+9
+C_44,T: -1.172e+7
+C_44,T^2: -3.078e+3
+
+T_ref: 293.15

examples/config/phase/mechanical/elastic/Hooke_Cu.yaml

@@ -1,7 +1,25 @@
 type: Hooke
+
 references:
-  - https://www.mit.edu/~6.777/matprops/copper.htm,
-    fixed typo
-C_11: 168.3e+9
-C_12: 122.1e+9
-C_44: 75.7e+9
+  - W.C. Overton Jr. and J. Gaffney,
+    Physical Review 98(4):969-977, 1955,
+    https://doi.org/10.1103/PhysRev.98.969,
+    fit to Tab. I (T_min=100K, T_max=300K)
+  - Y.A. Chang and L. Himmel,
+    Journal of Applied Physics 37:3567-3572, 1966,
+    https://doi.org/10.1063/1.1708903,
+    fit to Tab. II (T_min=300K, T_max=800K)
+
+C_11: 168.9e+9
+C_11,T: -3.332e+7
+C_11,T^2: -1.074e+4
+
+C_12: 121.8e+9
+C_12,T: -1.402e+7
+C_12,T^2: -9.003e+3
+
+C_44: 75.8e+9
+C_44,T: -2.555e+7
+C_44,T^2: -2.188e+3
+
+T_ref: 293.15

examples/config/phase/mechanical/elastic/Hooke_Fe.yaml

@@ -1,9 +1,21 @@
 type: Hooke
+
 references:
-  - J.P. Hirth and J. Lothe,
-    Theory of Dislocations, 1982,
-    John Wiley & Sons,
-    page 837
-C_11: 242.e9
-C_12: 146.5e+9
-C_44: 112.e9
+  - D.J. Dever,
+    Journal of Applied Physics 43(8):3293-3301, 1972,
+    https://doi.org/10.1063/1.1661710,
+    fit to Tab. II (T_min=25ºC, T_max=880ºC)
+
+C_11: 232.2e+9
+C_11,T: -4.683e+7
+C_11,T^2: -5.988e+4
+
+C_12: 136.4e+9
+C_12,T: -1.970e+7
+C_12,T^2: 3.760e+3
+
+C_44: 117.0e+9
+C_44,T: -2.015e+7
+C_44,T^2: -7.485e+2
+
+T_ref: 293.15

examples/config/phase/mechanical/elastic/Hooke_IN625.yaml

@@ -0,0 +1,18 @@
+type: Hooke
+
+references:
+  - Z. Wang et al.,
+    Materials Science and Engineering:A 674:406-412, 2016,
+    https://doi.org/10.1016/j.msea.2016.08.010,
+    fit to Tab. 2 (last 3 rows)
+
+C_11: 243.9e+9
+C_11,T: -5.410e+7
+
+C_12: 157.0e+9
+C_12,T: -9.352e+6
+
+C_44: 117.9e+9
+C_44,T: -2.798e+7
+
+T_ref: 293.15

examples/config/phase/mechanical/elastic/Hooke_Mg.yaml

@@ -1,10 +1,29 @@
 type: Hooke
+
 references:
-  - D. Tromans,
-    International Journal of Recent Research and Applied Studies 6(4):462-483, 2011,
-    https://www.arpapress.com/Volumes/Vol6Issue4/IJRRAS_6_4_14.pdf
-C_11: 59.3e+9
-C_33: 61.5e+9
-C_44: 16.4e+9
-C_12: 25.7e+9
-C_13: 21.4e+9
+  - L.J. Slutsky and C.W. Garland,
+    Physical Review 107(4):972-976, 1957,
+    https://doi.org/10.1103/PhysRev.107.972,
+    fit to Tab. I (T_min=100K, T_max=300K)
+
+C_11: 59.5e+9
+C_11,T: -1.930e+7
+C_11,T^2: -1.215e+4
+
+C_12: 25.6e+9
+C_12,T: -2.216e+6
+C_12,T^2: -4.138e+3
+
+C_44: 16.5e+9
+C_44,T: -1.006e+7
+C_44,T^2: -7.692e+3
+
+C_33: 61.7e+9
+C_33,T: -2.175e+7
+C_33,T^2: -5.624e+3
+
+C_13: 21.5e+9
+C_13,T: -1.921e+6
+C_13,T^2: -4.283e+3
+
+T_ref: 293.15

examples/config/phase/mechanical/elastic/Hooke_Ni.yaml

@@ -1,9 +1,21 @@
 type: Hooke
+
 references:
-  - J.P. Hirth and J. Lothe,
-    Theory of Dislocations, 1982,
-    John Wiley & Sons,
-    page 837
-C_11: 246.5e+9
-C_12: 147.3e+9
-C_44: 124.7e+9
+  - G.A. Alers,
+    Journal of Physics and Chemistry of Solids 13(1-2):40-55, 1960,
+    https://doi.org/10.1016/0022-3697(60)90125-6,
+    fit to Tab. 2 (T_min=100K, T_max=700K)
+
+C_11: 251.0e+9
+C_11,T: -4.967e+7
+C_11,T^2: -3.327e+4
+
+C_12: 150.0e+9
+C_12,T: -3.714e+6
+C_12,T^2: -7.414e+3
+
+C_44: 123.7e+9
+C_44,T: -3.621e+7
+C_44,T^2: -8.017e+3
+
+T_ref: 293.15

examples/config/phase/mechanical/elastic/Hooke_Pt.yaml

@@ -0,0 +1,26 @@
+type: Hooke
+
+references:
+   - S.M. Collard and R.B. McLellan,
+     Acta Metallurgica et Materialia 40:699-702, 1992,
+     https://doi.org/10.1016/0956-7151(92)90011-3
+
+C_11: 373.42e+9
+C_11,T: -8.929e+7
+C_11,T^2: -1.298e+5
+C_11,T^3: 1.2807e+2
+C_11,T^4: -4.6114e-2
+
+C_12: 241.74e+9
+C_12,T: 5.705e+7
+C_12,T^2: 0.4511e+5
+C_12,T^3: -0.4860e+2
+C_12,T^4: 1.446e-2
+
+C_44: 77.65e+9
+C_44,T: -1.342e+7
+C_44,T^2: -0.1493e+5
+C_44,T^3: 0.1260e+2
+C_44,T^4: -0.6470e-2
+
+T_ref: 0

examples/config/phase/mechanical/elastic/Hooke_SAE1050-martensite.yaml

@@ -0,0 +1,11 @@
+type: Hooke
+
+references:
+  - S.A. Kim and W.L. Johnson,
+    Materials Science & Engineering A 452-453:633-639, 2007,
+    https://doi.org/10.1016/j.msea.2006.11.147,
+    Tab. 1 (averaged for bcc)
+
+C_11: 267.9e+9
+C_12: 110.8e+9
+C_44: 78.9e+9

examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml

@@ -0,0 +1,27 @@
+type: Hooke
+
+references:
+  - J.A. Rayne and B.S. Chandrasekhar,
+    Physical Review 120(5):1658-1663, 1960,
+    https://doi.org/10.1103/PhysRev.120.1658,
+    fit to Tab. IV (T_min=77K, T_max=300K)
+
+C_11: 72.6e+9
+C_11,T: -4.135e+7
+
+C_12: 59.4e+9
+C_12,T: 6.726e+6
+
+C_44: 22.2e+9
+C_44,T: -1.870e+7
+
+C_33: 88.8e+9
+C_33,T: -5.381e+7
+
+C_13: 35.8e+9
+C_13,T: -2.870e+6
+
+C_66: 24.1e+9
+C_66,T: -1.709e+7
+
+T_ref: 293.15

examples/config/phase/mechanical/elastic/Hooke_TWIP-steel.yaml

@@ -1,4 +1,5 @@
 type: Hooke
+
 references:
   - D. Music et al.,
     Applied Physics Letters 99(19):191904, 2007,
@@ -6,6 +7,7 @@ references:
   - S.L. Wong et al.,
     Acta Materialia 118:140-151, 2016,
     https://doi.org/10.1016/j.actamat.2016.07.032
+
 C_11: 175.0e+9
 C_12: 115.0e+9
 C_44: 135.0e+9

examples/config/phase/mechanical/elastic/Hooke_Ta.yaml

@@ -0,0 +1,21 @@
+type: Hooke
+
+references:
+  - F.H. Featherston and J.R. Neighbours,
+    Physical Review 130(4):1324-1333, 1963,
+    https://doi.org/10.1103/PhysRev.130.1324,
+    fit to Tab. II (T_min=100K, T_max=300K)
+
+C_11: 523.6e+9
+C_11,T: -7.704e+7
+C_11,T^2: -1.562e+5
+
+C_12: 204.6e+9
+C_12,T: -2.485e+7
+C_12,T^2: -1.182e+5
+
+C_44: 160.7e+9
+C_44,T: -1.028e+7
+C_44,T^2: 1.291e+4
+
+T_ref: 293.15

examples/config/phase/mechanical/elastic/Hooke_Ti.yaml

@@ -1,10 +1,29 @@
 type: Hooke
+
 references:
-  - L. Wang et al.,
-    Acta Materialia 132:598-610, 2017,
-    https://doi.org/10.1016/j.actamat.2017.05.015
-C_11: 162.4e+9
-C_33: 181.6e+9
-C_44: 47.2e+9
-C_12: 92.e+9
-C_13: 69.e+9
+  - E.S. Fisher and C.J. Renken,
+    Physical Review 135(2A):A482-A494, 1964,
+    https://doi.org/10.1103/PhysRev.135.A482,
+    fit to Tab. IV (T_min=77K, T_max=923K)
+
+C_11: 162.5e+9
+C_11,T: -5.915e+7
+C_11,T^2: 1.156e+4
+
+C_12: 91.8e+9
+C_12,T: 2.192e+7
+C_12,T^2: -1.621e+4
+
+C_44: 46.8e+9
+C_44,T: -1.857e+7
+C_44,T^2: -3.745e+3
+
+C_33: 180.6e+9
+C_33,T: -4.110e+7
+C_33,T^2: 7.330e+3
+
+C_13: 68.9e+9
+C_13,T: 2.965e+6
+C_13,T^2: -5.767e+3
+
+T_ref: 293.15

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

examples/config/phase/mechanical/elastic/Hooke_W.yaml

@@ -1,8 +1,18 @@
 type: Hooke
+
 references:
-  - D. Cereceda et al.,
-    International Journal of Plasticity 78:242-265, 2016,
-    https://doi.org/10.1016/j.ijplas.2015.09.002
-C_11: 523.e+9
-C_12: 202.e+9
-C_44: 161.e+9
+  - F.H. Featherston and J.R. Neighbours,
+    Physical Review 130(4):1324-1333, 1963,
+    https://doi.org/10.1103/PhysRev.130.1324,
+    fit to Tab. III (T_min=100K, T_max=300K)
+
+C_11: 524.3e+9
+C_11,T: -4.794e+07
+
+C_12: 205.1e+9
+C_12,T: -2.836e+06
+
+C_44: 160.7e+9
+C_44,T: -1.269e+07
+
+T_ref: 293.15

examples/config/phase/mechanical/elastic/Hooke_vanishing-Poisson-ratio.yaml

@@ -1,8 +1,10 @@
 type: Hooke
+
 references:
   - T. Maiti and P. Eisenlohr,
     Scripta Materialia 145:37-40, 2018,
     https://doi.org/10.1016/j.scriptamat.2017.09.047
+
 C_11: 1.e+8
 C_12: 1.e+6
 C_44: 4.95e+7

examples/config/phase/mechanical/plastic/dislotungsten_W.yaml

@@ -0,0 +1,39 @@
+type: dislotungsten
+
+references:
+  - D. Cereceda et al.,
+    International Journal of Plasticity 78:242-265, 2016,
+    https://doi.org/10.1016/j.ijplas.2015.09.002
+  - R. Gröger et al.,
+    Acta Materialia 56(19):5412-5425, 2008,
+    https://doi.org/10.1016/j.actamat.2008.07.037
+
+output: [Lambda_sl]
+
+N_sl: [12]
+
+b_sl: [2.72e-10]
+rho_mob_0: [1.0e+9]  # estimated from section 3.2
+rho_dip_0: [1.0]     # not given
+Q_s: [2.61154e-19]   # 1.63 eV, Delta_H0
+B: [8.3e-5]
+omega: [9.1e+11]     # nu_0
+p_sl: [0.86]
+q_sl: [1.69]
+tau_Peierls: [2.03e+9]
+h: [2.566e-10]
+h_sl-sl: [0.009, 0.72, 0.009, 0.05, 0.05, 0.06, 0.09]
+w: [2.992e-09] # 11b
+
+# values in Cereceda et al. are high, using parameters from Gröger et al.
+a_nonSchmid_110: [0.0, 0.56, 0.75] # Tab. 2
+
+# (almost) no annhilation, adjustment needed for simulations beyond the yield point
+i_sl: [1]  # c, eq. (25)
+D: 1.0e+20 # d_g, eq. (25)
+D_a: 1.0 # d_edge = D_a*b
+
+# disable climb (not discussed in Cereceda et al.)
+D_0: 0.0
+f_at: 1
+Q_cl: 1.0

examples/config/phase/mechanical/plastic/dislotwin_IF-steel.yaml

@@ -1,14 +1,20 @@
 type: dislotwin
+
 references:
   - K. Sedighiani et al.,
     International Journal of Plasticity 134:102779, 2020,
     https://doi.org/10.1016/j.ijplas.2020.102779
   - K. Sedighiani et al.,
-    Mechanics of Materials, submitted
+    Mechanics of Materials, 164:104117, 2022,
+    https://doi.org/10.1016/j.mechmat.2021.104117
+
 output: [rho_dip, rho_mob]
+
 N_sl: [12, 12]
+
+f_edge: [1.0, 1.0]
 b_sl: [2.49e-10, 2.49e-10]
-rho_mob_0: [2.81e12, 2.8e+12]
+rho_mob_0: [2.81e+12, 2.8e+12]
 rho_dip_0: [1.0, 1.0] # not given
 v_0: [1.4e+3, 1.4e+3]
 Q_sl: [1.57e-19, 1.57e-19] # Delta_F

examples/config/phase/mechanical/plastic/dislotwin_TWIP-TRIP.yaml

@@ -0,0 +1,74 @@
+type: dislotwin
+
+references:
+  - S.L. Wong et al.,
+    Acta Materialia 118:140-151, 2016,
+    https://doi.org/10.1016/j.actamat.2016.07.032
+  - K. Sedighiani et al.,
+    Mechanics of Materials, 164:104117, 2022,
+    https://doi.org/10.1016/j.mechmat.2021.104117
+  - L. Kubin et al.,
+    Acta Materialia 56:6040-6049,
+    https://doi.org/10.1016/j.actamat.2008.08.012
+
+output: [rho_mob, rho_dip, gamma_sl, Lambda_sl, tau_pass, f_tw, Lambda_tw, f_tr]
+
+# Glide
+N_sl: [12]
+
+f_edge: [1.0]
+b_sl: [2.56e-10] # a/sqrt(2)
+Q_sl: [3.5e-19]
+p_sl: [0.325]
+q_sl: [1.55]
+B: [0.001]
+i_sl: [30.0]
+v_0: [1.4e+3]
+tau_0: [5.5e+8] # adjusted
+D_a: 2.0
+Q_cl: 3.0e-19
+
+rho_mob_0: [5.0e+10]
+rho_dip_0: [5.0e+10]
+
+h_sl-sl: [0.122, 0.122, 0.625, 0.07, 0.137, 0.137, 0.122]
+
+# Twin
+N_tw: [12]
+b_tw: [1.47e-10] # a_cF/sqrt(6)
+L_tw: 1.91e-7 # 1300 *b_tw
+i_tw: 10.0
+t_tw: [5.0e-8]
+p_tw: [7] # A, adjusted
+
+h_tw-tw: [1.0, 1.0]
+h_sl-tw: [1.0, 1.0, 1.0]
+
+# Transformation
+N_tr: [12]
+b_tr: [1.47e-10] # a_cF/sqrt(6)
+L_tr: 2.21e-7 # 1500 *b_tr
+i_tr: 10.0 # adjusted
+t_tr: [1.0e-7]
+p_tr: [4] # B, adjusted
+V_mol: 7.09e-6
+c/a_hP: 1.633
+
+Delta_G: 1.2055e+2
+Delta_G,T: 2.5515
+Delta_G,T^2: 1.4952e-3
+
+h_tr-tr: [1.0, 1.0]
+h_sl-tr: [1.5, 1.5, 1.5]
+
+# Twin & Transformation
+T_ref: 293.15
+Gamma_sf: 2.833e-2
+Gamma_sf,T: 1.214e-4
+Gamma_sf,T^2: 1.473e-7
+
+x_c: 1.0e-9
+V_cs: 1.67e-29
+
+# Slip & Twin & Transformation
+D: 5.0e-5

examples/config/phase/mechanical/plastic/dislotwin_alpha-Brass-shearbanding.yaml

@@ -0,0 +1,15 @@
+type: dislotwin
+
+references:
+  - N. Jia et al.,
+    Acta Materialia 60(3):1099-1115, 2012,
+    https://doi.org/10.1016/j.actamat.2011.10.047
+  - N. Jia et al.,
+    Acta Materialia 60:3415-3434, 2012,
+    https://doi.org/10.1016/j.actamat.2012.03.005
+
+gamma_0_sb: 0.0001
+tau_sb: 180.0e6 # tau_hat_sb
+Q_sb: 4.0e-19 # Q_0
+p_sb: 1.15
+q_sb: 1.0

examples/config/phase/mechanical/plastic/isotropic_free-surface.yaml

@@ -1,9 +1,12 @@
 type: isotropic
+
 references:
   - T. Maiti and P. Eisenlohr,
     Scripta Materialia 145:37-40, 2018,
     https://doi.org/10.1016/j.scriptamat.2017.09.047
+
 output: [xi]
+
 dot_gamma_0: 0.001
 n: 20.
 xi_0: 0.3e+6

examples/config/phase/mechanical/plastic/kinehardening_317L.yaml

@@ -0,0 +1,23 @@
+type: kinehardening
+
+references:
+  - J.A. Wollmershauser et al.,
+    International Journal of Fatigue 36(1):181-193, 2012,
+    https://doi.org/10.1016/j.ijfatigue.2011.07.008
+
+output: [xi, chi, chi_flip, gamma_flip, gamma, sgn(gamma)]
+
+N_sl: [12]
+
+xi_0:     [0.070e+9] # τ_0,for
+xi_inf:   [0.015e+9] # τ_1,for
+h_0_xi:   [0.065e+9] # θ_0,for
+h_inf_xi: [0.045e+9] # θ_1,for
+
+chi_inf:  [0.027e+9] # τ_1,bs
+h_0_chi:     [55e+9] # θ_0,bs
+h_inf_chi:  [1.3e+9] # θ_1,bs
+
+n: [20]                # not mentioned in the reference
+dot_gamma_0: [1e-4]    # not mentioned in the reference
+h_sl-sl: [1, 1, 1, 1, 1, 1, 1]

examples/config/phase/mechanical/plastic/nonlocal_Al.yaml

@@ -1,10 +1,13 @@
 type: nonlocal
+
 references:
-  C. Kords,
-  On the role of dislocation transport in the constitutive description of crystal plasticity,
-  RWTH Aachen 2013,
-  http://publications.rwth-aachen.de/record/229993/files/4862.pdf
+  - C. Kords,
+    On the role of dislocation transport in the constitutive description of crystal plasticity,
+    RWTH Aachen 2013,
+    http://publications.rwth-aachen.de/record/229993/files/4862.pdf
+
 output: [rho_u_ed_pos, rho_b_ed_pos, rho_u_ed_neg, rho_b_ed_neg, rho_u_sc_pos, rho_b_sc_pos, rho_u_sc_neg, rho_b_sc_neg, rho_d_ed, rho_d_sc]
+
 N_sl: [12]
 
 b_sl: [2.86e-10]
@@ -37,7 +40,7 @@ nu_a: 50.e+9
 B: 1.e-2
 f_ed: 1.0  # k_3
 
-h_sl-sl: [0, 0, 0.625, 0.07, 0.137, 0.137, 0.122] # Table 3.4
+h_sl-sl: [0, 0, 0.625, 0.07, 0.137, 0.137, 0.122] # Tab. 3.4
 
 chi_GB: 0.0      # full blocking at GB
 chi_surface: 1.0 # no blocking at surface

examples/config/phase/mechanical/plastic/nonlocal_Ni.yaml

@@ -1,10 +1,13 @@
 type: nonlocal
+
 references:
-  C. Kords,
-  On the role of dislocation transport in the constitutive description of crystal plasticity,
-  RWTH Aachen 2013,
-  http://publications.rwth-aachen.de/record/229993/files/4862.pdf
+  - C. Kords,
+    On the role of dislocation transport in the constitutive description of crystal plasticity,
+    RWTH Aachen 2013,
+    http://publications.rwth-aachen.de/record/229993/files/4862.pdf
+
 output: [rho_u_ed_pos, rho_b_ed_pos, rho_u_ed_neg, rho_b_ed_neg, rho_u_sc_pos, rho_b_sc_pos, rho_u_sc_neg, rho_b_sc_neg, rho_d_ed, rho_d_sc]
+
 N_sl: [12]
 
 b_sl: [2.48e-10]
@@ -37,7 +40,7 @@ nu_a: 50.e+9
 B: 1.e-3
 f_ed: 0.01  # k_3
 
-h_sl-sl: [0, 0, 0.625, 0.07, 0.137, 0.137, 0.122] # Table 3.4
+h_sl-sl: [0, 0, 0.625, 0.07, 0.137, 0.137, 0.122] # Tab. 3.4
 
 chi_GB: 0.0      # full blocking at GB
 chi_surface: 1.0 # no blocking at surface

examples/config/phase/mechanical/plastic/phenopowerlaw_AA6022-T4.yaml

@@ -0,0 +1,19 @@
+type: phenopowerlaw
+
+references:
+  - T.J. Barrett and M. Knezevic,
+    Computer Methods in Applied Mechanics and Engineering 354:245-270, 2019,
+    https://doi.org/10.1016/j.cma.2019.05.035,
+    fitted to data shown in Fig 1 and Fig. 2a
+
+output: [xi_sl, gamma_sl]
+
+N_sl: [12]
+
+dot_gamma_0_sl: [0.001]
+n_sl: [20]
+a_sl: [3.7]
+xi_0_sl: [76.e+6]
+xi_inf_sl: [266.e+6]
+h_0_sl-sl: [1.02e+9]
+h_sl-sl: [1, 1, 5.123, 0.574, 1.123, 1.123, 1]

examples/config/phase/mechanical/plastic/phenopowerlaw_Al.yaml

@@ -1,18 +1,19 @@
 type: phenopowerlaw
+
 references:
   - W.F. Hosford et al.,
     Acta Metallurgica 8(3):187-199, 1960,
     https://doi.org/10.1016/0001-6160(60)90127-9,
-    fitted from Fig. 5
-  - U.F. Kocks,
-    Metallurgical and Materials Transactions B 1:1121–1143, 1970,
-    https://doi.org/10.1007/BF02900224
+    fitted to Fig. 5 ([111] and [001])
+
 output: [xi_sl, gamma_sl]
+
 N_sl: [12]
-n_sl: 20
-a_sl: 3.1
-h_0_sl-sl: 1.7e+8
-xi_0_sl: [5.0e+6]
-xi_inf_sl: [37.5e+6]
-h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
-dot_gamma_0_sl: 7.5e-5
+
+dot_gamma_0_sl: [7.5e-5]
+n_sl: [20]
+a_sl: [5.4]
+xi_0_sl: [2.69e+6]
+xi_inf_sl: [67.5e+6]
+h_0_sl-sl: [0.2815e+9]
+h_sl-sl: [1, 1, 5.123, 0.574, 1.123, 1.123, 1]

examples/config/phase/mechanical/plastic/phenopowerlaw_Au.yaml

@@ -1,4 +1,5 @@
 type: phenopowerlaw
+
 references:
   - D. Ma et al.,
     Acta Materialia 103:796-808, 2016,
@@ -9,12 +10,15 @@ references:
   - U.F. Kocks,
     Metallurgical and Materials Transactions B 1:1121–1143, 1970,
     https://doi.org/10.1007/BF02900224
+
 output: [xi_sl, gamma_sl]
+
 N_sl: [12]
-n_sl: 83.3
-a_sl: 1.0
-h_0_sl-sl: 75.0e+6
+
+dot_gamma_0_sl: [0.001]
+n_sl: [83.3]
+a_sl: [1.0]
 xi_0_sl: [26.25e+6]
 xi_inf_sl: [53.0e+6]
+h_0_sl-sl: [75.0e+6]
 h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
-dot_gamma_0_sl: 0.001

examples/config/phase/mechanical/plastic/phenopowerlaw_Cu.yaml

@@ -1,18 +1,19 @@
 type: phenopowerlaw
+
 references:
-  - T Takeuchi,
+  - T. Takeuchi,
     Transactions of the Japan Institute of Metals 16(10):629-640, 1975,
     https://doi.org/10.2320/matertrans1960.16.629,
-    fitted from Fig. 3b
-  - U.F. Kocks,
-    Metallurgical and Materials Transactions B 1:1121–1143, 1970,
-    https://doi.org/10.1007/BF02900224
+    fitted to Fig. 3b ([111] and [001])
+
 output: [xi_sl, gamma_sl]
+
 N_sl: [12]
-n_sl: 20
-a_sl: 1.0
-h_0_sl-sl: 2.4e+8
-xi_0_sl: [1.5e+6]
-xi_inf_sl: [112.5e+6]
-h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
-dot_gamma_0_sl: 3.e-3
+
+dot_gamma_0_sl: [3.e-3]
+n_sl: [20]
+a_sl: [0.6]
+xi_0_sl: [1.6e+6]
+xi_inf_sl: [96.4e+6]
+h_0_sl-sl: [0.35e+9]
+h_sl-sl: [1, 1, 5.123, 0.574, 1.123, 1.123, 1]

examples/config/phase/mechanical/plastic/phenopowerlaw_DP-steel-ferrite.yaml

@@ -1,4 +1,5 @@
 type: phenopowerlaw
+
 references:
   - C.C. Tasan et al.,
     Acta Materialia 81:386-400, 2014,
@@ -6,12 +7,15 @@ references:
   - U.F. Kocks,
     Metallurgical and Materials Transactions B 1:1121–1143, 1970,
     https://doi.org/10.1007/BF02900224
+
 output: [xi_sl, gamma_sl]
+
 N_sl: [12, 12]
-n_sl: 20
-a_sl: 2.25
-h_0_sl-sl: 1.0e+9
+
+dot_gamma_0_sl: [0.001, 0.001]
+n_sl: [20, 20]
+a_sl: [2.25, 2.25]
 xi_0_sl: [95.e+6, 96.e+6]
 xi_inf_sl: [222.e+6, 412.e+6]
+h_0_sl-sl: [1.0e+9, 1.0e+9]
 h_sl-sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4]
-dot_gamma_0_sl: 0.001

examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml

@@ -1,4 +1,5 @@
 type: phenopowerlaw
+
 references:
   - F. Wang et al.,
     Acta Materialia 80:77-93, 2014,
@@ -6,24 +7,33 @@ references:
 
 output: [xi_sl, xi_tw]
 
-N_sl: [3, 3, 0, 6, 0, 6]   # basal, 1. prism, -, 1. pyr<a>, -, 2. pyr<c+a>
-N_tw: [6, 0, 6]   # tension, -, compression
+N_sl: [3, 3, 6, 0, 6]  # basal, prism, 1. pyr<a>, -, 2. pyr<c+a>
+N_tw: [6, 0, 6]        # tension, -, compression
 
-xi_0_sl:   [10.e+6,  55.e+6, 0.,  60.e+6, 0., 60.e+6]
-xi_inf_sl: [40.e+6, 135.e+6, 0., 150.e+6, 0., 150.e+6]
-xi_0_tw: [40.e+6, 0., 60.e+6]
+xi_0_sl:   [10.e+6,  55.e+6,  60.e+6, 0.,  60.e+6]
+xi_inf_sl: [40.e+6, 135.e+6, 150.e+6, 0., 150.e+6]
+xi_0_tw:   [40.e+6, 0., 60.e+6]
 
-a_sl: 2.25
-dot_gamma_0_sl: 0.001
-dot_gamma_0_tw: 0.001
-n_sl: 20
-n_tw: 20
-f_sat_sl-tw: 10.0
+a_sl: [2.25, 2.25, 2.25, 1, 2.25]
+dot_gamma_0_sl: [0.001, 0.001, 0.001, 0, 0.001]
+dot_gamma_0_tw: [0.001, 0, 0.001]
+n_sl: [20, 20, 20, 1, 20]
+n_tw: [20, 1, 20]
+f_sat_sl-tw: [10.0, 10.0, 10.0, 0, 10.0]
 
-h_0_sl-sl: 500.0e+6
-h_0_tw-tw: 50.0e+6
-h_0_tw-sl: 150.0e+6
-h_sl-sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
-h_tw-tw: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
-h_tw-sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
-h_sl-tw: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
+h_0_sl-sl: [0.5e+9, 0.5e+9, 0.5e+9, 0, 0.5e+9]
+h_0_tw-tw: [50.0e+6, 0, 50.0e+6]
+h_0_tw-sl: [0.15e+9, 0, 0.15e+9]
+h_sl-sl: [+1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
+          +1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0, -1.0,
+          -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
+          -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
+          -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,  1.0,  1.0,  1.0,  1.0,
+          +1.0,  1.0, -1.0, -1.0, -1.0, -1.0,  1.0,  1.0,  1.0, -1.0,
+          -1.0, -1.0, -1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0]  # unused entries are indicated by -1.0
+h_tw-tw: [+1.0,  1.0, -1.0, -1.0, -1.0, -1.0,  1.0, -1.0,  1.0,  1.0,
+          -1.0,  1.0]  # unused entries are indicated by -1.0
+h_tw-sl:  [1.0, -1.0,  1.0, -1.0,  1.0, -1.0,  1.0, -1.0,  1.0, -1.0,
+           1.0, -1.0, -1.0, -1.0, -1.0, -1.0, +1.0, -1.0,  1.0, -1.0]  # unused entries are indicated by -1.0
+h_sl-tw:  [1.0, -1.0,  1.0, -1.0,  1.0, -1.0,  1.0, -1.0,  1.0, -1.0,
+           1.0, -1.0, -1.0, -1.0, -1.0, -1.0, +1.0, -1.0,  1.0]  # unused entries are indicated by -1.0

examples/config/phase/mechanical/plastic/phenopowerlaw_Pt-5%Cu.yaml

@@ -0,0 +1,19 @@
+type: phenopowerlaw
+
+references:
+  - K.M. Jackson and C. Lang,
+    Platinum Metals Review 50:15-19, 2006,
+    https://doi.org/10.1595/147106705X93359,
+    fitted to Fig. 5 (Pt-5% Cu recrystallised)
+
+output: [xi_sl, gamma_sl]
+
+N_sl: [12]
+
+dot_gamma_0_sl: [0.001]
+n_sl: [20]
+a_sl: [0.9]
+xi_0_sl: [0.114e+9]
+xi_inf_sl: [0.207e+9]
+h_0_sl-sl: [0.7812e+9]
+h_sl-sl: [1, 1, 5.123, 0.574, 1.123, 1.123, 1]

examples/config/phase/mechanical/plastic/phenopowerlaw_Sn-beta.yaml

@@ -0,0 +1,33 @@
+type: phenopowerlaw
+
+references:
+  - A. Chakraborty and P. Eisenlohr,
+    Journal of Applied Physics 124:025302, 2018,
+    https://doi.org/10.1063/1.5029933
+
+output: [xi_sl, gamma_sl]
+
+N_sl: [2, 2, 2, 4, 2, 4, 2, 2, 4, 0, 0, 8]
+
+n_sl: [6.0, 6.0, 6.0, 6.0, 6.0, 6.0, 6.0, 6.0, 6.0, 1, 1, 6.0]
+a_sl: [2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 1.0, 1.0, 2.0]
+h_0_sl-sl: [20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 0.0, 0.0, 20e+6]
+xi_0_sl:   [8.5e+6,  4.3e+6, 10.4e+6, 4.5e+6,  5.6e+6,  5.1e+6,  7.4e+6, 15.0e+6, 6.6e+6, 0.0, 0.0, 12.0e+6]
+xi_inf_sl: [11.0e+6, 9.0e+6, 11.0e+6, 9.0e+6, 10.0e+6, 10.0e+6, 10.0e+6, 10.0e+6, 9.0e+6, 0.0, 0.0, 13.0e+6]
+h_sl-sl: [+1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
+          +1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
+          +1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
+          +1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
+          +1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0, # 50
+          +1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
+          +1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
+          +1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
+          +1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
+          -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, # 100
+          -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
+          -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
+          -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
+          -1.0, -1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
+          +1.0, -1.0, -1.0,  1.0,  1.0, -1.0, -1.0,  1.0,  1.0,  1.0, # 150
+          +1.0,  1.0,  1.0,  1.0,  1.0,  1.0]  # unused entries are indicated by -1.0
+dot_gamma_0_sl: [2.6e-8, 2.6e-8, 2.6e-8, 2.6e-8, 2.6e-8, 2.6e-8, 2.6e-8, 2.6e-8, 2.6e-8, 1.0, 1.0, 2.6e-8]