.gitattributes

@@ -9,15 +9,10 @@
 *.hdf5 binary
 *.pdf binary
 *.dream3d binary
-*.pbz2 binary
 
 # ignore files from MSC.Marc in language statistics
-install/MarcMentat/** linguist-vendored
+installation/mods_MarcMentat/20*/*  linguist-vendored
-src/Marc/include/* 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/resources/** linguist-vendored
+python/tests/reference/*       linguist-vendored
-
-# ignore deprecated scripts
-processing/legacy/** linguist-vendored

.github/workflows/Fortran.yml

@@ -1,166 +0,0 @@
-name: Grid and Mesh Solver
-on: [push]
-
-env:
-  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_ubuntu:
-
-    runs-on: ubuntu-22.04
-
-    strategy:
-      matrix:
-        gcc_v: [9, 10, 11, 12, 13]
-      fail-fast: false
-
-    env:
-      GCC_V: ${{ matrix.gcc_v }}
-
-    steps:
-
-      - uses: actions/checkout@v3
-
-      - name: GCC - Install
-        run: |
-          sudo add-apt-repository ppa:ubuntu-toolchain-r/test
-          sudo apt-get update
-          sudo apt-get install -y gcc-${GCC_V} gfortran-${GCC_V} g++-${GCC_V}
-          sudo update-alternatives --install /usr/bin/gcc gcc /usr/bin/gcc-${GCC_V} 100 \
-          --slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${GCC_V} \
-          --slave /usr/bin/g++      g++      /usr/bin/g++-${GCC_V} \
-          --slave /usr/bin/gcov     gcov     /usr/bin/gcov-${GCC_V}
-
-      - name: PETSc - Cache download
-        id: petsc-download
-        uses: actions/cache@v3
-        with:
-          path: download
-          key: petsc-${{ env.PETSC_VERSION }}.tar.gz
-
-      - name: PETSc - Download
-        if: steps.petsc-download.outputs.cache-hit != 'true'
-        run: |
-          wget -q https://web.cels.anl.gov/projects/petsc/download/release-snapshots/petsc-${PETSC_VERSION}.tar.gz -P download
-
-      - name: PETSc - Prepare
-        run: |
-          tar -xf download/petsc-${PETSC_VERSION}.tar.gz -C .
-          export PETSC_DIR=${PWD}/petsc-${PETSC_VERSION}
-          export PETSC_ARCH=gcc${GCC_V}
-          printenv >> $GITHUB_ENV
-
-      - name: PETSc - Cache Installation
-        id: petsc-install
-        uses: actions/cache@v3
-        with:
-          path: petsc-${{ env.PETSC_VERSION }}
-          key: petsc-${{ env.PETSC_VERSION }}-gcc${{ matrix.gcc_v }}-${{ hashFiles('**/petscversion.h') }}
-
-      - name: PETSc - Installation
-        run: |
-          cd petsc-${PETSC_VERSION}
-          ./configure --with-fc=gfortran --with-cc=gcc --with-cxx=g++ \
-          --download-openmpi --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib \
-          --with-mpi-f90module-visibility=1
-          make all
-
-      - name: DAMASK - Compile
-        run: |
-          cmake -B build/grid -DDAMASK_SOLVER=grid -DCMAKE_INSTALL_PREFIX=${PWD}
-          cmake --build build/grid --parallel
-          cmake --install build/grid
-          cmake -B build/mesh -DDAMASK_SOLVER=mesh -DCMAKE_INSTALL_PREFIX=${PWD}
-          cmake --build build/mesh --parallel
-          cmake --install build/mesh
-
-      - name: DAMASK - Run
-        run: |
-          ./bin/DAMASK_grid -l tensionX.yaml -g 20grains16x16x16.vti -m material.yaml -w examples/grid
-          ./bin/DAMASK_mesh -l tensionZ_3g.yaml -g cube_3grains.msh -m material.yaml -w examples/mesh
-
-
-  intel:
-
-    runs-on: ubuntu-22.04
-
-    strategy:
-      fail-fast: false
-
-    steps:
-      - uses: actions/checkout@v3
-
-      - name: Intel - Install
-        run: |
-          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 \
-          intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic intel-oneapi-compiler-fortran \
-          intel-oneapi-openmp intel-oneapi-mkl-devel
-          source /opt/intel/oneapi/setvars.sh
-          printenv >> $GITHUB_ENV
-
-      - name: PETSc - Cache download
-        id: petsc-download
-        uses: actions/cache@v3
-        with:
-          path: download
-          key: petsc-${{ env.PETSC_VERSION }}.tar.gz
-
-      - name: PETSc - Download
-        if: steps.petsc-download.outputs.cache-hit != 'true'
-        run: |
-          wget -q https://web.cels.anl.gov/projects/petsc/download/release-snapshots/petsc-${PETSC_VERSION}.tar.gz -P download
-
-      - name: PETSc - Prepare
-        run: |
-          tar -xf download/petsc-${PETSC_VERSION}.tar.gz -C .
-          sed -i "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 >> $GITHUB_ENV
-
-      - name: PETSc - Cache installation
-        id: petsc-install
-        uses: actions/cache@v3
-        with:
-          path: petsc-${{ env.PETSC_VERSION }}
-          key: petsc-${{ env.PETSC_VERSION }}-intel-${{ hashFiles('**/petscversion.h') }}
-
-      - name: PETSc - Install
-        run: |
-          cd petsc-${PETSC_VERSION}
-          ./configure \
-          --with-fc=mpiifx \
-          --with-cc=mpiicx \
-          --with-cxx=mpiicpx \
-          --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib
-          make all
-
-      - name: DAMASK - Compile
-        run: |
-          cmake -B build/grid -DDAMASK_SOLVER=grid -DCMAKE_INSTALL_PREFIX=${PWD}
-          cmake --build build/grid --parallel
-          cmake --install build/grid
-          cmake -B build/mesh -DDAMASK_SOLVER=mesh -DCMAKE_INSTALL_PREFIX=${PWD}
-          cmake --build build/mesh --parallel
-          cmake --install build/mesh
-
-      - name: DAMASK - Run
-        run: |
-          ./bin/DAMASK_grid -l tensionX.yaml -g 20grains16x16x16.vti -m material.yaml -w examples/grid
-          ./bin/DAMASK_mesh -l tensionZ_3g.yaml -g cube_3grains.msh -m material.yaml -w examples/mesh

.github/workflows/Python.yml

@@ -1,83 +0,0 @@
-name: Processing Tools
-on: [push]
-
-jobs:
-
-  pip:
-
-    runs-on: ${{ matrix.os }}
-
-    strategy:
-      matrix:
-        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@v3
-
-      - name: Set up Python ${{ matrix.python-version }}
-        uses: actions/setup-python@v4
-        with:
-          python-version: ${{ matrix.python-version }}
-
-      - name: Install dependencies
-        run: |
-          python -m pip install --upgrade pip
-          pip install pytest pandas scipy h5py vtk matplotlib pyyaml build
-
-      - name: Strip git hash (Unix)
-        if: runner.os != 'Windows'
-        run: |
-          export VERSION=$(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"
-          $VERSION | Out-File VERSION
-
-      - name: Build and Install
-        run: |
-          cd python
-          python -m build
-          python -m pip install dist/*.whl
-          python -c 'import damask;print(damask.__version__)'
-
-      - name: Install and run unit tests (Unix)
-        if: runner.os != 'Windows'
-        run: |
-          python -m pip install ./python --no-deps -vv
-          COLUMNS=256 pytest python
-
-      - name: Install and run unit tests (Windows)
-        if: runner.os == 'Windows'
-        run: |
-          python -m pip install ./python --no-deps -vv
-          pytest python -k 'not XDMF'
-
-  apt:
-
-    runs-on: ubuntu-latest
-
-    steps:
-      - uses: actions/checkout@v3
-
-      - name: Install pytest
-        run: |
-          python -m pip install --upgrade pip
-          pip install pytest
-
-      - name: Install dependencies
-        # https://github.com/actions/virtual-environments/issues/4790
-        run: >
-          sudo apt-get update &&
-          sudo apt-get remove mysql* &&
-          sudo apt-get install python3-pandas python3-scipy python3-h5py python3-vtk9 python3-matplotlib python3-yaml -y
-
-      - name: Run unit tests
-        run: |
-          export PYTHONPATH=${PWD}/python
-          COLUMNS=256 pytest python

.gitignore

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

.gitlab-ci.yml

@@ -1,289 +1,399 @@
 ---
 stages:
-  - prepare
+  - prepareAll
   - python
+  - deprecated
   - compile
-  - fortran
+  - grid
-  - statistics
+  - marc
-  - finalize
+  - performance
-
+  - createPackage
+  - createDocumentation
+  - saveDocumentation
+  - updateMaster
+  - clean
+  - releaseLock
 
 ###################################################################################################
-default:
+before_script:
-  before_script:
+  - if [ $(awk "/$CI_PIPELINE_ID/{print NR}" $LOCAL_HOME/GitLabCI.queue)x == 'x' ];
-    - ${LOCAL_HOME}/bin/queue ${CI_JOB_ID}
+      then echo $CI_PIPELINE_ID >> $LOCAL_HOME/GitLabCI.queue;
-    - source env/DAMASK.sh
+    fi
-    - export PATH=${TESTROOT}/bin:${PATH}
+  - while [ $(awk "/$CI_PIPELINE_ID/{print NR}" $LOCAL_HOME/GitLabCI.queue) != 1 ];
-    - echo Job start:" $(date)"
+      do sleep 5m;
-  after_script:
+      echo -e "Currently queued pipelines:\n$(cat $LOCAL_HOME/GitLabCI.queue)\n";
-    - echo Job end:" $(date)"
+    done
+  - source $DAMASKROOT/env/DAMASK.sh
+  - cd $DAMASKROOT/PRIVATE/testing
+  - echo Job start:" $(date)"
 
+###################################################################################################
+after_script:
+  - echo Job end:" $(date)"
 
 ###################################################################################################
 variables:
   # ===============================================================================================
   # GitLab Settings
   # ===============================================================================================
-  GIT_SUBMODULE_STRATEGY: normal
+  GIT_SUBMODULE_STRATEGY: none
 
   # ===============================================================================================
   # Shortcut names
   # ===============================================================================================
-  TESTROOT:   "$LOCAL_HOME/GitLabCI_Pipeline_$CI_PIPELINE_ID"
+  DAMASKROOT: "$LOCAL_HOME/GitLabCI_Pipeline_$CI_PIPELINE_ID/DAMASK"
+  TESTROOT:   "$LOCAL_HOME/GitLabCI_Pipeline_$CI_PIPELINE_ID/tests"
 
   # ===============================================================================================
   # Names of module files to load
   # ===============================================================================================
   # ++++++++++++ Compiler +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-  COMPILER_GNU: "Compiler/GNU/10"
+  IntelCompiler19_1:               "Compiler/Intel/19.1.2 Libraries/IMKL/2020"
-  COMPILER_INTELLLVM: "Compiler/oneAPI/2022.0.1 Libraries/IMKL/2022.0.1"
+  GNUCompiler10:                   "Compiler/GNU/10"
-  COMPILER_INTEL: "Compiler/Intel/2022.0.1 Libraries/IMKL/2022.0.1"
+  # ------------ Defaults ----------------------------------------------
+  IntelCompiler:                   "$IntelCompiler19_1"
+  GNUCompiler:                     "$GNUCompiler10"
   # ++++++++++++ MPI ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-  MPI_GNU: "MPI/GNU/10/OpenMPI/4.1.2"
+  IMPI2020Intel19_1:               "MPI/Intel/19.1.2/IntelMPI/2019"
-  MPI_INTELLLVM: "MPI/oneAPI/2022.0.1/IntelMPI/2021.5.0"
+  OMPI4_0GNU10:                    "MPI/GNU/10/OpenMPI/4.0.5"
-  MPI_INTEL: "MPI/Intel/2022.0.1/IntelMPI/2021.5.0"
+  # ------------ Defaults ----------------------------------------------
+  MPI_Intel:                       "$IMPI2020Intel19_1"
+  MPI_GNU:                         "$OMPI4_0GNU10"
   # ++++++++++++ PETSc ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-  PETSC_GNU: "Libraries/PETSc/3.16.4/GNU-10-OpenMPI-4.1.2"
+  PETSc3_14_0IMPI2020Intel19_1:    "Libraries/PETSc/3.14.0/Intel-19.1.2-IntelMPI-2019"
-  PETSC_INTELLLVM: "Libraries/PETSc/3.16.3/oneAPI-2022.0.1-IntelMPI-2021.5.0"
+  PETSc3_14_0OMPI4_0GNU10:         "Libraries/PETSc/3.14.0/GNU-10-OpenMPI-4.0.5"
-  PETSC_INTEL: "Libraries/PETSc/3.16.5/Intel-2022.0.1-IntelMPI-2021.5.0"
+  # ------------ Defaults ----------------------------------------------
-  # ++++++++++++ MSC Marc +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  PETSc_Intel:                     "$PETSc3_14_0IMPI2020Intel19_1"
-  MSC: "FEM/MSC/2023.4"
+  PETSc_GNU:                       "$PETSc3_14_0OMPI4_0GNU10"
-  IntelMarc: "Compiler/Intel/19.1.2 Libraries/IMKL/2020"
+  # ++++++++++++ commercial FEM ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-  HDF5Marc: "HDF5/1.12.2/Intel-19.1.2"
+  MSC2020:                         "FEM/MSC/2020"
-
+  # ------------ Defaults ----------------------------------------------
+  MSC:                             "$MSC2020"
+  IntelMarc:                       "$IntelCompiler19_1"
+  HDF5Marc:                        "HDF5/1.12.0/Intel-19.1.2"
 
 ###################################################################################################
-create_testroot:
+checkout:
-  stage: prepare
+  stage: prepareAll
   before_script:
-    - ${LOCAL_HOME}/bin/queue ${CI_JOB_ID}
+    - echo $CI_PIPELINE_ID >> $LOCAL_HOME/GitLabCI.queue
-    - echo Job start:" $(date)"
+    - 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
   script:
-    - mkdir -p ${TESTROOT}
+    - mkdir -p $DAMASKROOT
-
+    - mkdir -p $TESTROOT
+    - cd $DAMASKROOT
+    - git clone -q git@magit1.mpie.de:damask/DAMASK.git .
+    - git checkout $CI_COMMIT_SHA
+    - git submodule update --init
+    - source env/DAMASK.sh
+    - make processing
+  except:
+    - master
+    - release
 
 ###################################################################################################
-setuptools:
+Pytest_python:
   stage: python
   script:
-    - sed -i 's/-[[:digit:]]*-.*//' VERSION
+    - cd $DAMASKROOT/python
-    - cd python
+    - pytest --basetemp=${TESTROOT}/python -v
-    - python3 -m build --wheel --no-isolation
+  except:
-
+    - master
-pytest:
+    - release
-  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
-
 
 ###################################################################################################
-unittest_GNU_DEBUG:
+Pre_SeedGeneration:
+  stage: deprecated
+  script: PreProcessing_SeedGeneration/test.py
+  except:
+    - master
+    - release
+
+Pre_GeomGeneration:
+  stage: deprecated
+  script: PreProcessing_GeomGeneration/test.py
+  except:
+    - master
+    - release
+
+Pre_GeomModification:
+  stage: deprecated
+  script: PreProcessing_GeomModification/test.py
+  except:
+    - master
+    - release
+
+Pre_General:
+  stage: deprecated
+  script: PreProcessing/test.py
+  except:
+    - master
+    - release
+
+Post_General:
+  stage: deprecated
+  script: PostProcessing/test.py
+  except:
+    - master
+    - release
+
+Post_GeometryReconstruction:
+  stage: deprecated
+  script: spectral_geometryReconstruction/test.py
+  except:
+    - master
+    - release
+
+Post_addCurl:
+  stage: deprecated
+  script: addCurl/test.py
+  except:
+    - master
+    - release
+
+Post_addDivergence:
+  stage: deprecated
+  script: addDivergence/test.py
+  except:
+    - master
+    - release
+
+Post_addGradient:
+  stage: deprecated
+  script: addGradient/test.py
+  except:
+    - master
+    - release
+
+Post_OrientationAverageMisorientation:
+  stage: deprecated
+  script:
+    - OrientationAverageMisorientation/test.py
+  except:
+    - master
+    - release
+
+###################################################################################################
+compile_grid_Intel:
   stage: compile
   script:
-    - module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
+    - module load $IntelCompiler $MPI_Intel $PETSc_Intel
-    - TEMPDIR=$(mktemp -d)
+    - cd pytest
-    - cmake -B ${TEMPDIR} -DDAMASK_SOLVER=test -DCMAKE_INSTALL_PREFIX=${TEMPDIR} -DCMAKE_BUILD_TYPE=RELEASE -DBUILDCMD_POST=-coverage
+    - pytest -k 'compile and grid' --basetemp=${TESTROOT}/compile_grid_Intel
-    - cmake --build ${TEMPDIR} --target install
+  except:
-    - cd ${TEMPDIR}
+    - master
-    - ./bin/DAMASK_test
+    - release
-    - find -name \*.gcda -not -path "**/test/*" | xargs gcov
 
-unittest_GNU_RELEASE:
+compile_mesh_Intel:
   stage: compile
   script:
-    - module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
+    - module load $IntelCompiler $MPI_Intel $PETSc_Intel
-    - TEMPDIR=$(mktemp -d)
+    - cd pytest
-    - cmake -B ${TEMPDIR} -DDAMASK_SOLVER=test -DCMAKE_INSTALL_PREFIX=${TEMPDIR} -DCMAKE_BUILD_TYPE=RELEASE -DBUILDCMD_POST=-coverage
+    - pytest -k 'compile and mesh' --basetemp=${TESTROOT}/compile_mesh_Intel
-    - cmake --build ${TEMPDIR} --target install
+  except:
-    - cd ${TEMPDIR}
+    - master
-    - ./bin/DAMASK_test
+    - release
-    - find -name \*.gcda -not -path "**/test/*" | xargs gcov
 
-unittest_GNU_PERFORMANCE:
+compile_grid_GNU:
   stage: compile
   script:
-    - module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
+    - module load $GNUCompiler $MPI_GNU $PETSc_GNU
-    - TEMPDIR=$(mktemp -d)
+    - cd pytest
-    - cmake -B ${TEMPDIR} -DDAMASK_SOLVER=test -DCMAKE_INSTALL_PREFIX=${TEMPDIR} -DCMAKE_BUILD_TYPE=PERFORMANCE -DBUILDCMD_POST=-coverage
+    - pytest -k 'compile and grid' --basetemp=${TESTROOT}/compile_grid_GNU
-    - cmake --build ${TEMPDIR} --target install
+  except:
-    - cd ${TEMPDIR}
+    - master
-    - ./bin/DAMASK_test
+    - release
-    - find -name \*.gcda -not -path "**/test/*" | xargs gcov
 
-
+compile_mesh_GNU:
-grid_GNU:
   stage: compile
   script:
-    - module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
+    - module load $GNUCompiler $MPI_GNU $PETSc_GNU
-    - cd PRIVATE/testing/pytest
+    - cd pytest
-    - pytest -k 'compile and grid' --basetemp ${TESTROOT}/compile_grid_GNU
+    - pytest -k 'compile and mesh' --basetemp=${TESTROOT}/compile_mesh_GNU
+  except:
+    - master
+    - release
 
-mesh_GNU:
+compile_MARC:
-  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 PRIVATE/testing/pytest
+    - cd pytest
-    - pytest -k 'compile and Marc' --basetemp ${TESTROOT}/compile_Marc
+    - pytest -k 'compile and Marc' --basetemp=${TESTROOT}/compile_Marc
+  except:
+    - master
+    - release
 
 setup_grid:
   stage: compile
   script:
-    - module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
+    - module load $IntelCompiler $MPI_Intel $PETSc_Intel
-    - cd $(mktemp -d)
+    - BUILD_DIR=$(mktemp -d)
-    - cmake -DDAMASK_SOLVER=GRID -DCMAKE_INSTALL_PREFIX=${TESTROOT} ${CI_PROJECT_DIR}
+    - cd ${BUILD_DIR}
+    - cmake -DDAMASK_SOLVER=GRID -DCMAKE_INSTALL_PREFIX=${DAMASKROOT} ${DAMASKROOT}
     - make -j2 all install
+  except:
+    - master
+    - release
 
 setup_mesh:
   stage: compile
   script:
-    - module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
+    - module load $IntelCompiler $MPI_Intel $PETSc_Intel
-    - cd $(mktemp -d)
+    - BUILD_DIR=$(mktemp -d)
-    - cmake -DDAMASK_SOLVER=MESH -DCMAKE_INSTALL_PREFIX=${TESTROOT} ${CI_PROJECT_DIR}
+    - cd ${BUILD_DIR}
+    - cmake -DDAMASK_SOLVER=MESH -DCMAKE_INSTALL_PREFIX=${DAMASKROOT} ${DAMASKROOT}
     - make -j2 all install
+  except:
+    - master
+    - release
 
-setup_Marc:
+###################################################################################################
-  stage: compile
+Pytest_grid:
+  stage: grid
+  script:
+    - module load $IntelCompiler $MPI_Intel $PETSc_Intel
+    - cd pytest
+    - pytest -k 'not compile' --basetemp=${TESTROOT}/fortran -v
+  except:
+    - master
+    - release
+
+Thermal:
+  stage: grid
+  script: Thermal/test.py
+  except:
+    - master
+    - release
+
+Nonlocal_Damage_DetectChanges:
+  stage: grid
+  script: Nonlocal_Damage_DetectChanges/test.py
+  except:
+    - master
+    - release
+
+Plasticity_DetectChanges:
+  stage: grid
+  script: Plasticity_DetectChanges/test.py
+  except:
+    - master
+    - release
+
+Phenopowerlaw_singleSlip:
+  stage: grid
+  script: Phenopowerlaw_singleSlip/test.py
+  except:
+    - master
+    - release
+
+
+###################################################################################################
+J2_plasticBehavior:
+  stage: marc
   script:
     - module load $IntelMarc $HDF5Marc $MSC
-    - cd $(mktemp -d)
+    - J2_plasticBehavior/test.py
-    - cp ${CI_PROJECT_DIR}/examples/Marc/* .
+  except:
-    - python3 -c "import damask;damask.solver.Marc().submit_job('r-value','texture',True,'h')"
+    - master
-    - mkdir -p ${TESTROOT}/src/Marc
+    - release
-    - mv ${CI_PROJECT_DIR}/src/Marc/DAMASK_Marc.marc ${TESTROOT}/src/Marc
 
+Marc_elementLib:
+  stage: marc
+  script:
+    - module load $IntelMarc $HDF5Marc $MSC
+    - Marc_elementLib/test.py
+  except:
+    - master
+    - release
 
 ###################################################################################################
-open-source:
+SpectralRuntime:
-  stage: fortran
+  stage: performance
   script:
-    - module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
+    - module load $IntelCompiler $MPI_Intel $PETSc_Intel
-    - cd PRIVATE/testing/pytest
+    - cd $DAMASKROOT
-    - pytest -k 'not compile and not Marc' -m 'not cifail' --basetemp ${TESTROOT}/open-source -v
+    - make clean grid processing OPTIMIZATION=AGGRESSIVE
-
+    - cd $LOCAL_HOME/performance                                                                    # location of old results
-Marc:
+    - git checkout .                                                                                # undo any changes (i.e. run time data from non-development branch)
-  stage: fortran
+    - cd $DAMASKROOT/PRIVATE/testing
-  script:
+    - SpectralAll_runtime/test.py -d $LOCAL_HOME/performance
-    - cd PRIVATE/testing/pytest
+  except:
-    - pytest -k 'not compile and Marc' -m 'not cifail' --damask-root=${TESTROOT} --basetemp ${TESTROOT}/Marc -v
+    - master
-
+    - release
-# Needs closer look
-# Phenopowerlaw_singleSlip:
-#   stage: fortran
-#   script: Phenopowerlaw_singleSlip/test.py
-
 
 ###################################################################################################
-grid_performance:
+createTar:
-  stage: statistics
+  stage: createPackage
-  before_script:
-    - ${LOCAL_HOME}/bin/queue ${CI_JOB_ID} --blocking
-    - source env/DAMASK.sh
-    - echo Job start:" $(date)"
   script:
-    - module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
     - cd $(mktemp -d)
-    - cmake -DOPTIMIZATION=AGGRESSIVE -DDAMASK_SOLVER=GRID -DCMAKE_INSTALL_PREFIX=./ ${CI_PROJECT_DIR}
+    - $DAMASKROOT/PRIVATE/releasing/deployMe.sh $CI_COMMIT_SHA
-    - make -j2 all install
+  except:
-    - export PATH=${PWD}/bin:${PATH}
+    - master
-    - cd $(mktemp -d)
+    - release
-    - 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
-
 
 ###################################################################################################
-update_plots:
+Python:
-  stage: finalize
+  stage: createDocumentation
   script:
-    - cd $(mktemp -d)
+    - echo 'tbd one matesting1'
-    - git clone -q git@git.damask.mpie.de:damask/statistics.git .
+  except:
-    - ./plot_commithistory.py --color green -n 5 -N 100
+    - master
-    - ./plot_commithistory.py --color green -n 5 -N 1000
+    - release
-    - ./plot_commithistory.py --color green -n 5 -N 10000
+
-    - scp -r ./commits_*.html damask.mpie.de:~/
+##################################################################################################
-    - ssh damask.mpie.de "./update_statistics_commits.sh"
+backupData:
-    - ./plot_performance.py --template=xgridoff
+  stage: saveDocumentation
-    - scp -r ./runtime.html ./memory.html damask.mpie.de:~/
+  script:
-    - ssh damask.mpie.de "./update_statistics_performance.sh"
+    - cd $LOCAL_HOME/performance                                                                    # location of new runtime results
+    - git commit -am"${CI_PIPELINE_ID}_${CI_COMMIT_SHA}"
+    - mkdir $BACKUP/${CI_PIPELINE_ID}_${CI_COMMIT_SHA}
+    - mv $LOCAL_HOME/performance/time.png $BACKUP/${CI_PIPELINE_ID}_${CI_COMMIT_SHA}/
+    - mv $LOCAL_HOME/performance/memory.png $BACKUP/${CI_PIPELINE_ID}_${CI_COMMIT_SHA}/
   only:
     - development
 
-update_revision:
+##################################################################################################
-  stage: finalize
+mergeIntoMaster:
-  before_script:
+  stage: updateMaster
-    - ${LOCAL_HOME}/bin/queue ${CI_JOB_ID}
-    - echo Job start:" $(date)"
   script:
-    - cd $(mktemp -d)
+    - cd $DAMASKROOT
-    - git clone -q git@git.damask.mpie.de:damask/DAMASK.git .
+    - export TESTEDREV=$(git describe)                                                              # might be detached from development branch
+    - echo $TESTEDREV > VERSION
+    - git commit 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 $UPDATEDREV -s recursive -X ours                                                    # conflicts occur only for inconsistent state
+    - git push origin master                                                                        # master is now tested version and has updated VERSION file
+    - git checkout development
     - git pull
-    - export VERSION=$(git describe ${CI_COMMIT_SHA})
+    - git merge master -s recursive -X ours -m "[skip ci] Merge branch 'master' into development"   # only possible conflict is in VERSION file
-    - echo ${VERSION:1} > VERSION
+    - git push origin development                                                                   # development is unchanged (as master is based on it) but has updated VERSION file
-    - >
-       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
+
+###################################################################################################
+removeData:
+  stage: clean
+  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
+
+###################################################################################################
+removeLock:
+  stage: releaseLock
+  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

.gitmodules

@@ -1,5 +1,4 @@
 [submodule "PRIVATE"]
-  path = PRIVATE
+	path = PRIVATE
   url = ../PRIVATE.git
-  branch = development
+  branch = master
-  shallow = true

CMakeLists.txt

@@ -1,148 +1,194 @@
-cmake_minimum_required(VERSION 3.12.0)
+########################################################################################
-include(FindPkgConfig REQUIRED)
+# Compiler options for building DAMASK
+cmake_minimum_required (VERSION 3.10.0 FATAL_ERROR)
 
-if(DEFINED ENV{PETSC_DIR})
+#---------------------------------------------------------------------------------------
-    message("PETSC_DIR:\n$ENV{PETSC_DIR}\n")
+# Find PETSc from system environment
-else()
+set(PETSC_DIR $ENV{PETSC_DIR})
-    message(FATAL_ERROR "PETSc location (PETSC_DIR) is not defined")
+if (PETSC_DIR STREQUAL "")
-endif()
+    message (FATAL_ERROR "PETSc location (PETSC_DIR) is not defined")
+endif ()
 
-# Dummy project to determine compiler names and version
+set (petsc_conf_variables "${PETSC_DIR}/lib/petsc/conf/variables")
-project(Prerequisites LANGUAGES)
+set (petsc_conf_rules     "${PETSC_DIR}/lib/petsc/conf/rules"    )
-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)
+# Use existing variables from PETSc
-pkg_get_variable(CMAKE_C_COMPILER PETSc ccompiler)
+# https://github.com/jedbrown/cmake-modules/blob/master/FindPETSc.cmake
 
-# Solver determines name of project
+# Generate a temporary makefile to probe the PETSc configuration
-string(TOUPPER "${DAMASK_SOLVER}" DAMASK_SOLVER_UPPER)
+# This file will be deleted once the settings from PETSc are parsed into CMake
-string(TOLOWER "${DAMASK_SOLVER}" DAMASK_SOLVER_LOWER)
+exec_program (mktemp ARGS -d OUTPUT_VARIABLE TEMPDIR)
-if("${DAMASK_SOLVER_UPPER}" MATCHES "^(GRID|MESH|TEST)$")
+set (petsc_config_makefile "${TEMPDIR}/Makefile.petsc")
-    project("damask-${DAMASK_SOLVER_LOWER}" HOMEPAGE_URL https://damask.mpie.de LANGUAGES Fortran C)
+file (WRITE
-else()
+"${petsc_config_makefile}"
-    message(FATAL_ERROR "Invalid solver: DAMASK_SOLVER=${DAMASK_SOLVER}")
+"## This file was auto generated by CMake
-endif()
+# PETSC_DIR  = ${PETSC_DIR}
-add_definitions("-D${DAMASK_SOLVER_UPPER}")
+SHELL = /bin/sh
+include ${petsc_conf_rules}
+include ${petsc_conf_variables}
+INCLUDE_DIRS   := \${PETSC_FC_INCLUDES}
+LIBRARIES      := \${PETSC_WITH_EXTERNAL_LIB}
+COMPILERF      := \${FC}
+COMPILERC      := \${CC}
+LINKERNAME     := \${FLINKER}
+includes:
+\t@echo \${INCLUDE_DIRS}
+extlibs:
+\t@echo \${LIBRARIES}
+compilerf:
+\t@echo \${COMPILERF}
+compilerc:
+\t@echo \${COMPILERC}
+linker:
+\t@echo \${LINKERNAME}
+")
 
-set(CMAKE_Fortran_PREPROCESS "ON") # works only for CMake >= 3.18
+# CMake will execute each target in the ${petsc_config_makefile}
+# to acquire corresponding PETSc Variables.
+find_program (MAKE_EXECUTABLE NAMES gmake make)
+# Find the PETSc includes directory settings
+execute_process (COMMAND ${MAKE_EXECUTABLE} --no-print-directory -f ${petsc_config_makefile} "includes"
+                 RESULT_VARIABLE PETSC_INCLUDES_RETURN
+                 OUTPUT_VARIABLE petsc_includes
+                 OUTPUT_STRIP_TRAILING_WHITESPACE)
+# Find the PETSc external linking directory settings
+# required for final linking, must be appended after the executable
+execute_process (COMMAND ${MAKE_EXECUTABLE} --no-print-directory -f ${petsc_config_makefile} "extlibs"
+                 RESULT_VARIABLE PETSC_EXTERNAL_LIB_RETURN
+                 OUTPUT_VARIABLE petsc_external_lib
+                 OUTPUT_STRIP_TRAILING_WHITESPACE)
+# PETSc specified fortran compiler
+execute_process (COMMAND ${MAKE_EXECUTABLE} --no-print-directory -f ${petsc_config_makefile} "compilerf"
+                 RESULT_VARIABLE PETSC_MPIFC_RETURN
+                 OUTPUT_VARIABLE PETSC_MPIFC
+                 OUTPUT_STRIP_TRAILING_WHITESPACE)
+# PETSc specified C compiler
+execute_process (COMMAND ${MAKE_EXECUTABLE} --no-print-directory -f ${petsc_config_makefile} "compilerc"
+                 RESULT_VARIABLE PETSC_MPICC_RETURN
+                 OUTPUT_VARIABLE PETSC_MPICC
+                 OUTPUT_STRIP_TRAILING_WHITESPACE)
+# PETSc specified linker (Fortran compiler + PETSc linking flags)
+execute_process (COMMAND ${MAKE_EXECUTABLE} --no-print-directory -f ${petsc_config_makefile} "linker"
+                 RESULT_VARIABLE PETSC_LINKER_RETURN
+                 OUTPUT_VARIABLE PETSC_LINKER
+                 OUTPUT_STRIP_TRAILING_WHITESPACE)
+# Remove temporary makefile, no need to keep it anymore.
+file (REMOVE_RECURSE ${TEMPDIR})
 
-# EXPERIMENTAL: This might help to detect HDF5 and FFTW3 in the future if PETSc is not aware of them
+# Remove duplicate compiler and linker flags
-set(ENV{PKG_CONFIG_PATH} "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/externalpackages:$ENV{PKG_CONFIG_PATH}")
+string (REGEX MATCHALL "-I([^\" ]+)" TMP_LIST "${petsc_includes}")
-pkg_check_modules(HDF5 hdf5)
+list (REMOVE_DUPLICATES TMP_LIST)
-pkg_check_modules(FFTW3 fftw3)
+foreach (dir ${TMP_LIST})
-pkg_check_modules(fYAML libfyaml)
+    set (PETSC_INCLUDES "${PETSC_INCLUDES} ${dir}")
-pkg_check_modules(zlib zlib)
+endforeach (dir)
+string (REGEX MATCHALL "-[lLW]([^\" ]+)" TMP_LIST "${petsc_external_lib}")
+list (REMOVE_DUPLICATES TMP_LIST)
+foreach (exlib ${TMP_LIST})
+    set (PETSC_EXTERNAL_LIB "${PETSC_EXTERNAL_LIB} ${exlib}")
+endforeach (exlib)
 
-file(STRINGS ${PROJECT_SOURCE_DIR}/VERSION DAMASK_VERSION)
+message ("Found PETSC_DIR:\n${PETSC_DIR}\n"                  )
+message ("Found PETSC_INCLUDES:\n${PETSC_INCLUDES}\n"        )
+message ("Found PETSC_EXTERNAL_LIB:\n${PETSC_EXTERNAL_LIB}\n")
+message ("Found PETSC_LINKER:\n${PETSC_LINKER}\n"            )
+message ("Found MPI Fortran Compiler:\n${PETSC_MPIFC}\n"     )
+message ("Found MPI C Compiler:\n${PETSC_MPICC}\n"           )
 
-message("\nBuilding ${CMAKE_PROJECT_NAME} ${DAMASK_VERSION}\n")
+# set compiler commands to match PETSc (needs to be done before defining the project)
+# https://cmake.org/Wiki/CMake_FAQ#How_do_I_use_a_different_compiler.3F
+set (CMAKE_Fortran_COMPILER "${PETSC_MPIFC}")
+set (CMAKE_C_COMPILER       "${PETSC_MPICC}")
 
-add_definitions(-DPETSC)
+#---------------------------------------------------------------------------------------
-add_definitions(-DDAMASKVERSION="${DAMASK_VERSION}")
+# Now start to care about DAMASK
-add_definitions(-DCMAKE_SYSTEM="${CMAKE_SYSTEM}")
-if(PETSC_VERSION VERSION_EQUAL 3.17.0)
-   add_definitions("-DCHKERRQ=PetscCall")
-endif()
 
-if(CMAKE_BUILD_TYPE STREQUAL "")
+# DAMASK solver defines project to build
-    set(CMAKE_BUILD_TYPE "RELEASE")
+string(TOLOWER ${DAMASK_SOLVER} DAMASK_SOLVER)
-endif()
+if (DAMASK_SOLVER STREQUAL "grid")
-string(TOUPPER "${CMAKE_BUILD_TYPE}" CMAKE_BUILD_TYPE)
+    project (damask-grid Fortran C)
+    add_definitions (-DGrid)
+    message ("Building Grid Solver\n")
+elseif (DAMASK_SOLVER STREQUAL "mesh")
+    project (damask-mesh Fortran C)
+    add_definitions (-DMesh)
+    message ("Building Mesh Solver\n")
+else ()
+    message (FATAL_ERROR "Build target (DAMASK_SOLVER) is not defined")
+endif ()
+list(APPEND CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake)
+
+if (CMAKE_BUILD_TYPE STREQUAL "")
+    set (CMAKE_BUILD_TYPE "RELEASE")
+endif ()
 
 # Predefined sets for OPTIMIZATION/OPENMP based on BUILD_TYPE
-if(CMAKE_BUILD_TYPE STREQUAL "DEBUG" OR CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
+if (CMAKE_BUILD_TYPE STREQUAL "DEBUG" OR CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
-    set(DEBUG_FLAGS "${DEBUG_FLAGS} -DDEBUG")
+    set (DEBUG_FLAGS "${DEBUG_FLAGS} -DDEBUG")
-    set(PARALLEL "OFF")
+    set (PARALLEL "OFF")
-    set(OPTI "DEBUG")
+    set (OPTI "OFF")
-elseif(CMAKE_BUILD_TYPE STREQUAL "RELEASE")
+elseif (CMAKE_BUILD_TYPE STREQUAL "RELEASE")
-    set(PARALLEL "ON")
+    set (PARALLEL "ON")
-    set(OPTI "DEFENSIVE")
+    set (OPTI "DEFENSIVE")
-elseif(CMAKE_BUILD_TYPE STREQUAL "DEBUGRELEASE")
+elseif (CMAKE_BUILD_TYPE STREQUAL "PERFORMANCE")
-    set(DEBUG_FLAGS "${DEBUG_FLAGS} -DDEBUG")
+    set (PARALLEL "ON")
-    set(PARALLEL "ON")
+    set (OPTI "AGGRESSIVE")
-    set(OPTI "DEFENSIVE")
+endif ()
-elseif(CMAKE_BUILD_TYPE STREQUAL "PERFORMANCE")
-    set(PARALLEL "ON")
-    set(OPTI "AGGRESSIVE")
-else()
-    message(FATAL_ERROR "Invalid build type: CMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}")
-endif()
 
 # $OPTIMIZATION takes precedence over $BUILD_TYPE defaults
-if(OPTIMIZATION STREQUAL "" OR NOT DEFINED OPTIMIZATION)
+if (OPTIMIZATION STREQUAL "" OR NOT DEFINED OPTIMIZATION)
-    set(OPTIMIZATION "${OPTI}")
+    set (OPTIMIZATION "${OPTI}")
-else()
+else ()
-    set(OPTIMIZATION "${OPTIMIZATION}")
+    set (OPTIMIZATION "${OPTIMIZATION}")
-endif()
+endif ()
 
 # $OPENMP takes precedence over $BUILD_TYPE defaults
-if(OPENMP STREQUAL "" OR NOT DEFINED OPENMP)
+if (OPENMP STREQUAL "" OR NOT DEFINED OPENMP)
-    set(OPENMP "${PARALLEL}")
+    set (OPENMP "${PARALLEL}")
-else()
+else ()
     set(OPENMP "${OPENMP}")
-endif()
+endif ()
 
-# syntax check only(mainly for pre-receive hook)
+# syntax check only (mainly for pre-receive hook)
-if(CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
+if (CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
-    set(BUILDCMD_POST "${BUILDCMD_POST} -fsyntax-only")
+    set (BUILDCMD_POST "${BUILDCMD_POST} -fsyntax-only")
-endif()
+endif ()
+
+# Parse DAMASK version from VERSION file
+find_program (CAT_EXECUTABLE NAMES cat)
+execute_process (COMMAND ${CAT_EXECUTABLE} ${PROJECT_SOURCE_DIR}/VERSION
+                 RESULT_VARIABLE DAMASK_VERSION_RETURN
+                 OUTPUT_VARIABLE DAMASK_V
+                 OUTPUT_STRIP_TRAILING_WHITESPACE)
+add_definitions (-DDAMASKVERSION="${DAMASK_V}")
+
+# definition of other macros
+add_definitions (-DPETSc)
+
+if    (CMAKE_Fortran_COMPILER_ID STREQUAL "Intel")
+    include (Compiler-Intel)
+elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
+    include (Compiler-GNU)
+elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "PGI")
+    include (Compiler-PGI)
+else ()
+    message (FATAL_ERROR "Compiler type (CMAKE_Fortran_COMPILER_ID) not recognized")
+endif ()
 
 
-if   (CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
+set (CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE} "${BUILDCMD_PRE} ${OPENMP_FLAGS} ${STANDARD_CHECK} ${OPTIMIZATION_FLAGS} ${COMPILE_FLAGS} ${PRECISION_FLAGS}")
-    set(Fortran_COMPILER_VERSION_MIN 9.1)
+set (CMAKE_Fortran_LINK_EXECUTABLE           "${BUILDCMD_PRE} ${PETSC_LINKER} ${OPENMP_FLAGS}   ${OPTIMIZATION_FLAGS} ${LINKER_FLAGS}")
-elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "Intel")
-    set(Fortran_COMPILER_VERSION_MIN 19)
-elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "IntelLLVM")
-    set(Fortran_COMPILER_VERSION_MIN 19)
-elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "LLVMFlang")
-    set(Fortran_COMPILER_VERSION_MIN 19)
-else()
-    message(FATAL_ERROR "Compiler '${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 ${PROJECT_SOURCE_DIR}/cmake)
+if (CMAKE_BUILD_TYPE STREQUAL "DEBUG")
-include("Compiler-${CMAKE_Fortran_COMPILER_ID}")
+    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 ()
 
-file(STRINGS "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/petsc/conf/petscvariables" PETSC_EXTERNAL_LIB REGEX "PETSC_EXTERNAL_LIB_BASIC = .*$?")
+set (CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE}   "${CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE}} ${PETSC_INCLUDES} ${BUILDCMD_POST}")
-string(REPLACE "PETSC_EXTERNAL_LIB_BASIC = " "" PETSC_EXTERNAL_LIB "${PETSC_EXTERNAL_LIB}")
+set (CMAKE_Fortran_LINK_EXECUTABLE             "${CMAKE_Fortran_LINK_EXECUTABLE} <OBJECTS> -o <TARGET> <LINK_LIBRARIES> ${PETSC_EXTERNAL_LIB} -lz ${BUILDCMD_POST}")
-message("PETSC_EXTERNAL_LIB:\n${PETSC_EXTERNAL_LIB}\n")
 
-file(STRINGS "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/petsc/conf/petscvariables" PETSC_INCLUDES REGEX "PETSC_FC_INCLUDES = .*$?")
+message ("Fortran Compiler Flags:\n${CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE}}\n")
-string(REPLACE "PETSC_FC_INCLUDES = " "" PETSC_INCLUDES "${PETSC_INCLUDES}")
+message ("C Compiler Flags:\n${CMAKE_C_FLAGS_${CMAKE_BUILD_TYPE}}\n")
-message("PETSC_INCLUDES:\n${PETSC_INCLUDES}\n")
+message ("Fortran Linker Command:\n${CMAKE_Fortran_LINK_EXECUTABLE}\n")
-
-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} ${DEBUG_FLAGS}")
-endif()
-
-set(CMAKE_Fortran_FLAGS_${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> -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

@@ -1,21 +1,23 @@
-                    GNU AFFERO GENERAL PUBLIC LICENSE
+                    GNU GENERAL PUBLIC LICENSE
-                       Version 3, 19 November 2007
+                       Version 3, 29 June 2007
 
- Copyright (C) 2007 Free Software Foundation, Inc. <https://fsf.org/>
+ Copyright (C) 2007 Free Software Foundation, Inc. <http://fsf.org/>
  Everyone is permitted to copy and distribute verbatim copies
  of this license document, but changing it is not allowed.
 
                             Preamble
 
-  The GNU Affero General Public License is a free, copyleft license for
+  The GNU General Public License is a free, copyleft license for
-software and other kinds of works, specifically designed to ensure
+software and other kinds of works.
-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,
-our General Public Licenses are intended to guarantee your freedom to
+the GNU General Public License is 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.
+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.
 
   When we speak of free software, we are referring to freedom, not
 price.  Our General Public Licenses are designed to make sure that you
@@ -24,34 +26,44 @@ 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.
 
-  Developers that use our General Public Licenses protect your rights
+  To protect your rights, we need to prevent others from denying you
-with two steps: (1) assert copyright on the software, and (2) offer
+these rights or asking you to surrender the rights.  Therefore, you have
-you this License which gives you legal permission to copy, distribute
+certain responsibilities if you distribute copies of the software, or if
-and/or modify the software.
+you modify it: responsibilities to respect the freedom of others.
 
-  A secondary benefit of defending all users' freedom is that
+  For example, if you distribute copies of such a program, whether
-improvements made in alternate versions of the program, if they
+gratis or for a fee, you must pass on to the recipients the same
-receive widespread use, become available for other developers to
+freedoms that you received.  You must make sure that they, too, receive
-incorporate.  Many developers of free software are heartened and
+or can get the source code.  And you must show them these terms so they
-encouraged by the resulting cooperation.  However, in the case of
+know their rights.
-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.
 
-  The GNU Affero General Public License is designed specifically to
+  Developers that use the GNU GPL protect your rights with two steps:
-ensure that, in such cases, the modified source code becomes available
+(1) assert copyright on the software, and (2) offer you this License
-to the community.  It requires the operator of a network server to
+giving you legal permission to copy, distribute and/or modify it.
-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.
 
-  An older license, called the Affero General Public License and
+  For the developers' and authors' protection, the GPL clearly explains
-published by Affero, was designed to accomplish similar goals.  This is
+that there is no warranty for this free software.  For both users' and
-a different license, not a version of the Affero GPL, but Affero has
+authors' sake, the GPL requires that modified versions be marked as
-released a new version of the Affero GPL which permits relicensing under
+changed, so that their problems will not be attributed erroneously to
-this license.
+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.
 
   The precise terms and conditions for copying, distribution and
 modification follow.
@@ -60,7 +72,7 @@ modification follow.
 
   0. Definitions.
 
-  "This License" refers to version 3 of the GNU Affero General Public License.
+  "This License" refers to version 3 of the GNU General Public License.
 
   "Copyright" also means copyright-like laws that apply to other kinds of
 works, such as semiconductor masks.
@@ -537,45 +549,35 @@ 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. Remote Network Interaction; Use with the GNU General Public License.
+  13. Use with the GNU Affero 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 General Public License into a single
+under version 3 of the GNU Affero 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 work with which it is combined will remain governed by version
+but the special requirements of the GNU Affero General Public License,
-3 of the GNU General Public License.
+section 13, concerning interaction through a network will apply to the
+combination as such.
 
   14. Revised Versions of this License.
 
   The Free Software Foundation may publish revised and/or new versions of
-the GNU Affero General Public License from time to time.  Such new versions
+the GNU General Public License from time to time.  Such new versions will
-will be similar in spirit to the present version, but may differ in detail to
+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 Affero General
+Program specifies that a certain numbered version of the GNU 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 Affero General Public License, you may choose any version ever published
+GNU 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 Affero General Public License can be used, that proxy's
+versions of the GNU 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

@@ -0,0 +1,124 @@
+#!/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 settings"
+secondLevel "DAMASK_ROOT"
+echo $DAMASK_ROOT
+echo
+secondLevel "Version"
+cat  VERSION
+echo
+secondLevel "Settings in CONFIG"
+cat  env/CONFIG
+
+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
+ls $PETSC_DIR/lib
+
+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;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__))"
+thirdLevel h5py
+$DEFAULT_PYTHON -c "import h5py; \
+                    print('Version: {}'.format(h5py.version.version)); \
+                    print('Location: {}'.format(h5py.__file__))"
+
+firstLevel "GNU Compiler Collection"
+for executable in gcc g++ gfortran ;do
+  getDetails $executable '--version'
+done
+
+firstLevel "Intel Compiler Suite"
+for executable in icc icpc ifort ;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 2011-2024 Max-Planck-Institut für Eisenforschung GmbH
+Copyright 2011-20 Max-Planck-Institut für Eisenforschung GmbH
 
 DAMASK is free software: you can redistribute it and/or modify
-it under the terms of the GNU Affero General Public License as
+it under the terms of the GNU General Public License as published by
-published by the Free Software Foundation, either version 3 of the
+the Free Software Foundation, either version 3 of the License, or
-License, or (at your option) any later version.
+(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
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-GNU Affero General Public License for more details.
+GNU General Public License for more details.
 
-You should have received a copy of the GNU Affero General Public License
+You should have received a copy of the GNU General Public License
-along with this program.  If not, see <https://www.gnu.org/licenses/>.
+along with this program. If not, see <http://www.gnu.org/licenses/>.

Makefile

@@ -1,27 +1,33 @@
 SHELL = /bin/sh
-
+########################################################################################
-###################################################################################################
+# Makefile for the installation of DAMASK
-# One-command-build invoking CMake (meant for developers, should not be part of the distribution)
+########################################################################################
-###################################################################################################
+DAMASK_ROOT = $(shell python3 -c "import os,sys; print(os.path.normpath(os.path.realpath(os.path.expanduser('$(pwd)'))))")
-
 .PHONY: all
-all: grid mesh
+all: grid mesh processing
 
 .PHONY: grid
-grid:
+grid: build/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}
+	@(cd build/grid;make -j${DAMASK_NUM_THREADS} all install;)
-	@cmake --build build/grid --parallel --target install
 
 .PHONY: mesh
-mesh:
+mesh: build/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}
+	@(cd build/mesh; make -j${DAMASK_NUM_THREADS} all install;)
-	@cmake --build build/mesh --parallel --target install
 
-.PHONY: test
+.PHONY: build/grid
-test:
+build/grid:
-	@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}
+	@mkdir -p build/grid
-	@cmake --build build/test --parallel --target install
+	@(cd build/grid; cmake -Wno-dev -DDAMASK_SOLVER=GRID -DCMAKE_INSTALL_PREFIX=${DAMASK_ROOT} -DCMAKE_BUILD_TYPE=${BUILD_TYPE} -DBUILDCMD_POST=${BUILDCMD_POST} -DBUILDCMD_PRE=${BUILDCMD_PRE} -DOPTIMIZATION=${OPTIMIZATION} -DOPENMP=${OPENMP} ../../;)
+
+.PHONY: build/mesh
+build/mesh:
+	@mkdir -p build/mesh
+	@(cd build/mesh; cmake -Wno-dev -DDAMASK_SOLVER=MESH -DCMAKE_INSTALL_PREFIX=${DAMASK_ROOT}  -DCMAKE_BUILD_TYPE=${BUILD_TYPE} -DBUILDCMD_POST=${BUILDCMD_POST} -DBUILDCMD_PRE=${BUILDCMD_PRE} -DOPTIMIZATION=${OPTIMIZATION} -DOPENMP=${OPENMP} ../../;)
 
 .PHONY: clean
 clean:
 	@rm -rf build
+
+.PHONY: processing
+processing:
+	@./installation/symlink_Processing.py ${MAKEFLAGS}

PRIVATE

@@ -1 +1 @@
-Subproject commit 63bc14bfd7dee73978615cfd939bad69c50cca3a
+Subproject commit fd99d76d1eaa42fd36971ff2f79a59d98534fc27

README

@@ -0,0 +1,13 @@
+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://magit1.mpie.de

README.md

@@ -1,44 +0,0 @@
-# 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 +1 @@
-3.0.0-beta.45
+v3.0.0-alpha2

cmake/Compiler-GNU.cmake

@@ -1,31 +1,38 @@
 ###################################################################################################
 # 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 "DEBUG")
+if (OPTIMIZATION STREQUAL "OFF")
-  set (OPTIMIZATION_FLAGS "-Og")
+  set (OPTIMIZATION_FLAGS "-O0"       )
-elseif (OPTIMIZATION STREQUAL "OFF")
-  set (OPTIMIZATION_FLAGS "-O0")
 elseif (OPTIMIZATION STREQUAL "DEFENSIVE")
-  set (OPTIMIZATION_FLAGS "-O2 -mtune=native")
+  set (OPTIMIZATION_FLAGS "-O2")
 elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
-  set (OPTIMIZATION_FLAGS "-O3 -march=native -funroll-loops -ftree-vectorize -flto")
+  set (OPTIMIZATION_FLAGS "-O3 -ffast-math -funroll-loops -ftree-vectorize")
 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 "${COMPILE_FLAGS} -cpp") # preprocessor, needed for CMake < 3.18
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -xf95-cpp-input")
+# preprocessor
 
-set (COMPILE_FLAGS "${COMPILE_FLAGS} -fPIE")
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -fPIC -fPIE")
 # position independent code
 
-set (COMPILE_FLAGS "${COMPILE_FLAGS} -ffree-line-length-none")
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -ffree-line-length-132")
-# PETSc macros are long, line length is enforced in pre-receive hook
+# restrict line length to the standard 132 characters (lattice.f90 require more characters)
 
 set (COMPILE_FLAGS "${COMPILE_FLAGS} -fimplicit-none")
 # assume "implicit none" even if not present in source
@@ -97,11 +104,12 @@ set (COMPILE_FLAGS "${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} -Wunused-parameter")
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -Wno-unused-parameter")
 set (COMPILE_FLAGS "${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
 
@@ -109,27 +117,21 @@ set (COMPILE_FLAGS "${COMPILE_FLAGS} -ffpe-summary=all")
 # Runtime debugging
 set (DEBUG_FLAGS "${DEBUG_FLAGS} -ffpe-trap=invalid,zero,overflow")
 # stop execution if floating point exception is detected (NaN is silent)
-# Additional options
-# -ffpe-trap=precision,denormal,underflow
 
 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")
 # checks for (array-temps,bounds,do,mem,pointer,recursion)
 
-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 "${DEBUG_FLAGS} -fsanitize=undefined")
-# detect undefined behavior
 # Additional options
-# -fsanitize=address,leak,thread
+# -ffpe-trap=precision,denormal,underflow
+
+#------------------------------------------------------------------------------------------------
+#  precision settings
+set (PRECISION_FLAGS "${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

@@ -1,36 +1,41 @@
 ###################################################################################################
 # 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" OR OPTIMIZATION STREQUAL "DEBUG")
+if (OPTIMIZATION STREQUAL "OFF")
   set (OPTIMIZATION_FLAGS    "-O0 -no-ip")
 elseif (OPTIMIZATION STREQUAL "DEFENSIVE")
   set (OPTIMIZATION_FLAGS    "-O2")
 elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
-  set (OPTIMIZATION_FLAGS    "-ipo -O3 -fp-model fast=2 -xHost")
+  set (OPTIMIZATION_FLAGS    "-ipo -O3 -no-prec-div -fp-model fast=2 -xHost")
   # -fast = -ipo, -O3, -no-prec-div, -static, -fp-model fast=2, and -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 -standard-semantics -assume nostd_mod_proc_name")
+set (STANDARD_CHECK "-stand f15 -standard-semantics -assume nostd_mod_proc_name")
 set (LINKER_FLAGS   "${LINKER_FLAGS} -shared-intel")
 # Link against shared Intel libraries instead of static ones
 
 #------------------------------------------------------------------------------------------------
 # Fine tuning compilation options
-set (COMPILE_FLAGS "${COMPILE_FLAGS} -fpp") # preprocessor, needed for CMake < 3.18
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -fpp")
+# preprocessor
 
-set (COMPILE_FLAGS "${COMPILE_FLAGS} -no-ftz")
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -ftz")
-# disable flush underflow to zero, will be set if -O[1,2,3]
+# flush underflow to zero, automatically 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)
+#   ... the text exceeds right hand column allowed on the line (we have only comments there)
 set (COMPILE_FLAGS "${COMPILE_FLAGS},7624")
 #   ... about deprecated forall (has nice syntax and most likely a performance advantage)
 
@@ -88,8 +93,10 @@ 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 "${DEBUG_FLAGS} -fpe-all=0 -ftz")
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -ftrapuv")
-#   ... capture all floating-point exceptions, need to overwrite -no-ftz
+#   ... 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
 
 # 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 "${DEBUG_FLAGS} -warn")
@@ -99,15 +106,16 @@ set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all=0 -ftz")
 #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

@@ -1,117 +0,0 @@
-###################################################################################################
-# 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

@@ -1,12 +0,0 @@
-###################################################################################################
-# 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

cmake/Compiler-PGI.cmake

@@ -0,0 +1,52 @@
+###################################################################################################
+# PGI Compiler
+###################################################################################################
+
+if (OPENMP)
+  set (OPENMP_FLAGS "-mp")
+else ()
+  set (OPENMP_FLAGS "-nomp")
+endif ()
+
+
+if (OPTIMIZATION STREQUAL "OFF")
+  set (OPTIMIZATION_FLAGS "-O0"       )
+elseif (OPTIMIZATION STREQUAL "DEFENSIVE")
+  set (OPTIMIZATION_FLAGS "-O2 -fast")
+elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
+  set (OPTIMIZATION_FLAGS "-O4 -fast -Mvect=sse")
+endif ()
+
+set (STANDARD_CHECK "-Mallocatable=03 -Mstandard")
+
+#------------------------------------------------------------------------------------------------
+# Fine tuning compilation options
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -Mpreprocess")
+# preprocessor
+
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -Minfo=all")
+# instructs the compiler to produce information on standard error
+
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -Minform=warn")
+# instructs the compiler to display error messages at the specified and higher levels
+
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -Mdclchk")
+# instructs the compiler to require that all program variables be declared
+
+#------------------------------------------------------------------------------------------------O
+# Runtime debugging
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -g")
+# Includes debugging information in the object module; sets the optimization level to zero unless a -⁠O option is present on the command line
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -C")
+# Generates code to check array bounds
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -Mchkptr")
+# Check for NULL pointers (pgf95, pgfortran only)
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -Mchkstk")
+# Check the stack for available space upon entry to and before the start of a parallel region. Useful when many private variables are declared
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -Mbounds")
+# Specifies whether array bounds checking is enabled or disabled
+
+#------------------------------------------------------------------------------------------------
+#  precision settings
+set (PRECISION_FLAGS "${PRECISION_FLAGS} -r8")
+# Determines whether the compiler promotes REAL variables and constants to DOUBLE PRECISION

env/CONFIG

@@ -0,0 +1,5 @@
+# "set"-syntax needed only for tcsh (but works with bash and zsh)
+set DAMASK_NUM_THREADS  = 4
+
+set MSC_ROOT            = /opt/msc
+set MSC_VERSION         = 2020

env/DAMASK.csh

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

env/DAMASK.sh

@@ -19,9 +19,17 @@ fi
 
 DAMASK_ROOT=$(canonicalPath "$ENV_ROOT/../")
 
+
 # shorthand command to change to DAMASK_ROOT directory
 eval "function DAMASK_root() { cd $DAMASK_ROOT; }"
 
+# defining set() allows to source the same file for tcsh and bash, with and without space around =
+set() {
+    export $1$2$3
+ }
+source $ENV_ROOT/CONFIG
+unset -f set
+
 # add BRANCH if DAMASK_ROOT is a git repository
 cd $DAMASK_ROOT >/dev/null; BRANCH=$(git branch 2>/dev/null| grep -E '^\* '); cd - >/dev/null
 
@@ -30,6 +38,7 @@ PATH=${DAMASK_ROOT}/bin:$PATH
 SOLVER=$(type -p DAMASK_grid || true 2>/dev/null)
 [ "x$SOLVER" == "x" ] && SOLVER=$(blink 'Not found!')
 
+[ "x$DAMASK_NUM_THREADS" == "x" ] && DAMASK_NUM_THREADS=1
 
 # currently, there is no information that unlimited stack size causes problems
 # still, http://software.intel.com/en-us/forums/topic/501500 suggest to fix it
@@ -54,13 +63,14 @@ if [ ! -z "$PS1" ]; then
     [[ $(canonicalPath "$PETSC_DIR") == $PETSC_DIR ]] \
     || echo "               ~~> "$(canonicalPath "$PETSC_DIR")
   fi
-  [ "x$PETSC_ARCH" != "x" ] && echo "PETSc architecture $PETSC_ARCH"
+  echo -n "MSC.Marc/Mentat    "
-  [ "x$OMP_NUM_THREADS" == "x" ] && export OMP_NUM_THREADS=4
+  [ -d $MSC_ROOT ] && echo $MSC_ROOT || blink $MSC_ROOT
-  echo "Multithreading     OMP_NUM_THREADS=$OMP_NUM_THREADS"
+  echo
+  echo "Multithreading     DAMASK_NUM_THREADS=$DAMASK_NUM_THREADS"
   echo -n "heap  size         "
    [[ "$(ulimit -d)" == "unlimited" ]] \
    && echo "unlimited" \
-   || echo $(python3 -c \
+   || echo $(python -c \
           "import math; \
            size=$(( 1024*$(ulimit -d) )); \
            print('{:.4g} {}'.format(size / (1 << ((int(math.log(size,2) / 10) if size else 0) * 10)), \
@@ -68,7 +78,7 @@ if [ ! -z "$PS1" ]; then
   echo -n "stack size         "
    [[ "$(ulimit -s)" == "unlimited" ]] \
    && echo "unlimited" \
-   || echo $(python3 -c \
+   || echo $(python -c \
           "import math; \
            size=$(( 1024*$(ulimit -s) )); \
            print('{:.4g} {}'.format(size / (1 << ((int(math.log(size,2) / 10) if size else 0) * 10)), \
@@ -76,10 +86,11 @@ if [ ! -z "$PS1" ]; then
   echo
 fi
 
-export DAMASK_ROOT
+export DAMASK_NUM_THREADS
 export PYTHONPATH=$DAMASK_ROOT/python:$PYTHONPATH
 
 for var in BASE STAT SOLVER BRANCH; do
   unset "${var}"
 done
 unset "ENV_ROOT"
+unset "DAMASK_ROOT"

env/DAMASK.zsh

@@ -12,6 +12,16 @@ function blink {
 ENV_ROOT=$(canonicalPath "${0:a:h}")
 DAMASK_ROOT=$(canonicalPath "${0:a:h}'/..")
 
+# shorthand command to change to DAMASK_ROOT directory
+eval "function DAMASK_root() { cd $DAMASK_ROOT; }"
+
+# defining set() allows to source the same file for tcsh and zsh, with and without space around =
+set() {
+    export $1$2$3
+ }
+source $ENV_ROOT/CONFIG
+unset -f set
+
 # add BRANCH if DAMASK_ROOT is a git repository
 cd $DAMASK_ROOT >/dev/null; BRANCH=$(git branch 2>/dev/null| grep -E '^\* '); cd - >/dev/null
 
@@ -20,6 +30,7 @@ PATH=${DAMASK_ROOT}/bin:$PATH
 SOLVER=$(which DAMASK_grid || true 2>/dev/null)
 [[ "x$SOLVER" == "x" ]] && SOLVER=$(blink 'Not found!')
 
+[[ "x$DAMASK_NUM_THREADS" == "x" ]] && DAMASK_NUM_THREADS=1
 
 # currently, there is no information that unlimited stack size causes problems
 # still, http://software.intel.com/en-us/forums/topic/501500 suggest to fix it
@@ -44,13 +55,16 @@ if [ ! -z "$PS1" ]; then
     [[ $(canonicalPath "$PETSC_DIR") == $PETSC_DIR ]] \
     || echo "               ~~> "$(canonicalPath "$PETSC_DIR")
   fi
-  [[ "x$PETSC_ARCH" != "x" ]] && echo "PETSc architecture $PETSC_ARCH"
+  [[ "x$PETSC_ARCH" == "x" ]] \
-  [[ "x$OMP_NUM_THREADS" == "x" ]] && export OMP_NUM_THREADS=4
+  || echo "PETSc architecture $PETSC_ARCH"
-  echo "Multithreading     OMP_NUM_THREADS=$OMP_NUM_THREADS"
+  echo -n "MSC.Marc/Mentat    "
+  [ -d $MSC_ROOT ] && echo $MSC_ROOT || blink $MSC_ROOT
+  echo
+  echo "Multithreading     DAMASK_NUM_THREADS=$DAMASK_NUM_THREADS"
   echo -n "heap  size         "
    [[ "$(ulimit -d)" == "unlimited" ]] \
    && echo "unlimited" \
-   || echo $(python3 -c \
+   || echo $(python -c \
           "import math; \
            size=$(( 1024*$(ulimit -d) )); \
            print('{:.4g} {}'.format(size / (1 << ((int(math.log(size,2) / 10) if size else 0) * 10)), \
@@ -58,7 +72,7 @@ if [ ! -z "$PS1" ]; then
   echo -n "stack size         "
    [[ "$(ulimit -s)" == "unlimited" ]] \
    && echo "unlimited" \
-   || echo $(python3 -c \
+   || echo $(python -c \
           "import math; \
            size=$(( 1024*$(ulimit -s) )); \
            print('{:.4g} {}'.format(size / (1 << ((int(math.log(size,2) / 10) if size else 0) * 10)), \
@@ -66,10 +80,11 @@ if [ ! -z "$PS1" ]; then
   echo
 fi
 
-export DAMASK_ROOT
+export DAMASK_NUM_THREADS
 export PYTHONPATH=$DAMASK_ROOT/python:$PYTHONPATH
 
 for var in SOLVER BRANCH; do
   unset "${var}"
 done
 unset "ENV_ROOT"
+unset "DAMASK_ROOT"

examples/.gitignore

@@ -1,7 +1,5 @@
+*.C_ref
 *.hdf5
 *.xdmf
 *.sta
 *.vt*
-*.out
-*.sts
-*.t16

examples/ConfigFiles/Homogenization_Damage_NonLocal.config

@@ -0,0 +1,3 @@
+damage        nonlocal
+initialDamage 1.0
+(output) damage

examples/ConfigFiles/Homogenization_Isostrain_Parallel3.config

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

examples/ConfigFiles/Homogenization_Isostrain_SX.config

@@ -0,0 +1,3 @@
+[SX]
+mech	        isostrain
+nconstituents	1

examples/ConfigFiles/Homogenization_Isostrain_Taylor2.config

@@ -0,0 +1,3 @@
+[Taylor2]
+mech        	isostrain
+nconstituents	2

examples/ConfigFiles/Homogenization_None_Dummy.config

@@ -0,0 +1,3 @@
+[directSX]
+mech	none
+

examples/ConfigFiles/Homogenization_RGC_8Grains.config

@@ -0,0 +1,19 @@
+[8Grains]
+mech		    RGC
+nconstituents	8
+clustersize		2	2	2        # product of these numbers must be equal to nconstituents(!)
+clusterorientation	0.0	0.0	0.0      # orientation of cluster in terms of zxz Euler-angles in degree (random if not present)
+# clusterorientation	0.0	26.57	0.0      # [012]
+# clusterorientation	0.0	45.00	0.0      # [011]
+# clusterorientation	0.0	26.57	24.10    # [112]
+# clusterorientation	0.0	45.00	19.47    # [122]
+# clusterorientation	0.0	45.00	35.26    # [111]
+grainsize		4.0e-6	4.0e-6	2.0e-6   # in [m]
+overproportionality	2.0e+0                   # typical range between 0.001 to 1000
+scalingparameter	1.0e+1                   # typical range between 0.001 to 1000
+(output)		constitutivework
+(output)		magnitudemismatch
+(output)		penaltyenergy
+(output)		volumediscrepancy
+(output)		averagerelaxrate
+(output)		maximumrelaxrate

examples/ConfigFiles/Homogenization_Thermal_Conduction.config

@@ -0,0 +1,3 @@
+thermal        conduction
+t0             270.0
+(output) temperature

examples/ConfigFiles/Homogenization_multiField.config

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

examples/ConfigFiles/Kinematics_Thermal_Expansion.config

@@ -0,0 +1,2 @@
+(kinematics) thermal_expansion
+thermal_expansion11         0.0000231

examples/ConfigFiles/Microstructure_DP_Steel.config

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

examples/ConfigFiles/Phase_Damage.config

@@ -0,0 +1,2 @@
+damage_diffusion11              1.0
+damage_mobility                 0.001

examples/ConfigFiles/Phase_DisloUCLA_Tungsten.config

@@ -0,0 +1,55 @@
+[Tungsten]
+elasticity          hooke
+plasticity	    disloucla 
+
+(output)           edge_density
+(output)           dipole_density
+(output)           shear_rate_slip
+(output)           accumulated_shear_slip
+(output)           mfp_slip
+(output)           resolved_stress_slip
+(output)           threshold_stress_slip
+(output)           twin_fraction
+(output)           shear_rate_twin
+(output)           accumulated_shear_twin
+(output)           mfp_twin
+(output)           resolved_stress_twin
+(output)           threshold_stress_twin
+
+### Material parameters ###
+lattice_structure     bcc
+C11                   523.0e9       # From Marinica et al. Journal of Physics: Condensed Matter(2013)
+C12                   202.0e9
+C44                   161.0e9
+
+grainsize             2.7e-5        # Average grain size [m] 2.0e-5
+SolidSolutionStrength 0.0           # Strength due to elements in solid solution
+
+### Dislocation glide parameters ###
+#per family
+Nslip               12
+slipburgers         2.72e-10                # Burgers vector of slip system [m]
+rhoedge0            1.0e12                  # Initial edge dislocation density [m/m**3]
+rhoedgedip0         1.0                     # Initial edged dipole dislocation density [m/m**3]
+Qedge               2.61154e-19             # Activation energy for dislocation glide [J], 1.63 eV
+v0                  1                       # Initial glide velocity [m/s]
+p_slip              0.86                    # p-exponent in glide velocity
+q_slip              1.69                    # q-exponent in glide velocity
+tau_peierls         2.03e9                  # peierls stress [Pa]
+
+#mobility law
+kink_height	    2.567e-10                   # kink height sqrt(6)/3*lattice_parameter [m]
+omega		        9.1e11	                    # attemp frequency (from kMC paper) [s^(-1)]
+kink_width	    29.95e-10                   # kink pair width ~ 11 b (kMC paper) [m]
+dislolength	    78e-10	                    # dislocation length (ideally lambda) [m] initial value 11b
+friction_coeff  8.3e-5                      # friction coeff. B [Pa*s]
+
+#hardening
+dipoleformationfactor 0                     # to have hardening due to dipole formation off
+CLambdaSlip         10.0                    # Adj. parameter controlling dislocation mean free path
+D0                  4.0e-5                  # Vacancy diffusion prefactor [m**2/s]
+Qsd                 4.5e-19                 # Activation energy for climb [J]
+Catomicvolume       1.0                     # Adj. parameter controlling the atomic volume [in b]
+Cedgedipmindistance 1.0                     # Adj. parameter controlling the minimum dipole distance [in b]
+interaction_slipslip     0.009 0.009 0.72 0.05 0.09 0.06
+nonschmid_coefficients   0.938 0.71 4.43 0.0 0.0 0.0

examples/ConfigFiles/Phase_Dislotwin_TWIP-Steel-FeMnC.config

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

examples/ConfigFiles/Phase_Dislotwin_Tungsten.config

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

examples/ConfigFiles/Phase_Hydrogen.config

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

examples/ConfigFiles/Phase_Isotropic_AluminumIsotropic.yaml

@@ -0,0 +1,16 @@
+# Kuo, J. C., Mikrostrukturmechanik von Bikristallen mit Kippkorngrenzen. Shaker-Verlag 2004. http://edoc.mpg.de/204079
+Aluminum:
+  mechanics:
+    lattice: aP
+    elasticity: {C_11: 110.9e9, C_12: 58.34e9, type: hooke}
+    output: [F, P, Fe, Fp, Lp]
+    plasticity:
+      type: isotropic
+      output: [xi]
+      xi_0: 31e6
+      xi_inf: 63e6
+      dot_gamma_0: 0.001
+      n: 20
+      M: 3
+      h_0: 75e6
+      a: 2.25

examples/ConfigFiles/Phase_Isotropic_FreeSurface.yaml

@@ -0,0 +1,17 @@
+# Maiti and Eisenlohr 2018 Scripta Materialia
+Air:
+  mechanics:
+    lattice: aP
+    elasticity: {C_11: 10e9, C_12: 0.0, type: hooke}
+    output: [F, P, Fe, Fp, Lp]
+    plasticity:
+      type: isotropic
+      output: [xi]
+      xi_0: 0.3e6
+      xi_inf: 0.6e6
+      dot_gamma_0: 0.001
+      n: 5
+      M: 3
+      h_0: 1e6
+      a: 2
+      dilatation: true

examples/ConfigFiles/Phase_None_IsotropicVolumePreservation.config

@@ -0,0 +1,8 @@
+[IsotropicVolumePreservation]                                                                                          
+elasticity          hooke                                                                           
+plasticity          none
+                                                                                                    
+### Material parameters ###                                                                         
+lattice_structure     iso
+C11                   100.0e9
+C12                    66.6666667e9  

examples/ConfigFiles/Phase_None_Orthorhombic.config

@@ -0,0 +1,15 @@
+[Orthorombic]
+
+elasticity              hooke
+plasticity              none
+
+lattice_structure       orthorhombic
+c11                     106.75e9
+c22                     106.75e9
+c33                     106.75e9
+c12                     60.41e9
+c13                     60.41e9
+c23                     60.41e9
+c44                     28.34e9
+c55                     28.34e9
+c66                     28.34e9

examples/ConfigFiles/Phase_Nonlocal_Aluminum.config

@@ -0,0 +1,69 @@
+[Aluminum]
+
+elasticity              hooke
+plasticity              nonlocal
+/nonlocal/
+
+(output)                rho_sgl_mob_edg_pos
+(output)                rho_sgl_imm_edg_pos
+(output)                rho_sgl_mob_edg_neg
+(output)                rho_sgl_imm_edg_neg
+(output)                rho_sgl_mob_scr_pos
+(output)                rho_sgl_imm_scr_pos
+(output)                rho_sgl_mob_scr_neg
+(output)                rho_sgl_imm_scr_neg
+(output)                rho_dip_edg
+(output)                rho_dip_scr
+(output)                rho_forest
+(output)                gamma
+(output)                tau_pass
+(output)                v_edg_pos
+(output)                v_edg_neg
+(output)                v_scr_pos
+(output)                v_scr_neg
+
+lattice_structure       fcc
+Nslip                   12                       # number of slip systems
+
+c11                     106.75e9                 # elastic constants
+c12                     60.41e9
+c44                     28.34e9
+
+burgers                 2.86e-10                 # Burgers vector in m
+rhoSglEdgePos0          0.25e10                  # Initial positive edge single dislocation density in m/m**3 (per slip family)
+rhoSglEdgeNeg0          0.25e10                  # Initial negative edge single dislocation density in m/m**3 (per slip family)
+rhoSglScrewPos0         0.25e10                  # Initial positive screw single dislocation density in m/m**3 (per slip family)
+rhoSglScrewNeg0         0.25e10                  # Initial negative screw single dislocation density in m/m**3 (per slip family)
+rhoDipEdge0             1e8                      # Initial edge dipole dislocation density in m/m**3 (per slip family)
+rhoDipScrew0            1e8                      # Initial screw dipole dislocation density in m/m**3 (per slip family)
+rhoSglScatter           0                        # standard deviation of scatter in initial single dislocation density
+#rhoSglRandom           1e12                     # randomly distributed total dislocation density (sum over all slip systems and types) in m/m**3
+#rhoSglRandomBinning    1                        # binning size of randomly distributed dislocations (number of dislocations per ip volume)
+minimumDipoleHeightEdge  2e-9                    # minimum distance for stable edge dipoles in m (per slip family)
+minimumDipoleHeightScrew 2e-9                    # minimum distance for stable screw dipoles in m (per slip family)
+lambda0                 80                       # prefactor for mean free path 
+edgeMultiplication      0.1                      # factor to which edges contribute to multiplication
+atomicVolume            1.7e-29                  # atomic volume in m**3
+selfdiffusionPrefactor  1e-4                     # prefactor for self-diffusion coefficient in m**2/s
+selfdiffusionEnergy     2.3e-19                  # activation enthalpy for seld-diffusion in J
+solidSolutionEnergy     2e-19                    # activation energy of solid solution particles in J
+solidSolutionConcentration 1e-5                  # concentration of solid solution in parts per b^3
+solidSolutionSize       2                        # size of solid solution obstacles in multiples of burgers vector length
+peierlsStressEdge       1e5                      # Peierls stress for edges in Pa (per slip family)
+peierlsStressScrew      1e5                      # Peierls stress for screws in Pa (per slip family)
+doublekinkWidth         10                       # width of double kinks in multiples of burgers vector length b
+viscosity               1e-4                     # viscosity for dislocation glide in Pa s
+p                       1                        # exponent for thermal barrier profile
+q                       1                        # exponent for thermal barrier profile
+attackFrequency         50e9                     # attack frequency in Hz
+surfaceTransmissivity   1.0                      # transmissivity of free surfaces for dislocation flux
+grainboundaryTransmissivity   0.0                # transmissivity of grain boundaries for dislocation flux (grain bundaries are identified as interfaces with different textures on both sides); if not set or set to negative number, the subroutine automatically determines the transmissivity at the grain boundary
+interaction_SlipSlip    0  0  0.625  0.07  0.137  0.122  # Dislocation interaction coefficient
+linetension             0.8                      # constant indicating the effect of the line tension on the hardening coefficients (0 to 1)
+edgejog                 1.0                      # fraction of annihilated screw dipoles that forms edge jogs (0 to 1)
+shortRangeStressCorrection 0                     # switch for use of short range correction stress
+cutoffRadius            1e-3                     # cutoff radius for dislocation stress in m
+CFLfactor               2.0                      # safety factor for CFL flux check (numerical parameter)
+significantRho          1e6                      # minimum dislocation density considered relevant in m/m**3
+#significantN           0.1                      # minimum dislocation number per ip considered relevant
+randomMultiplication    0                        # switch for probabilistic extension of multiplication rate

examples/ConfigFiles/Phase_Nonlocal_Nickel.config

@@ -0,0 +1,65 @@
+[Ni_nonlocal]
+
+elasticity              hooke
+plasticity              nonlocal
+/nonlocal/
+(output)                rho_sgl_mob_edg_pos
+(output)                rho_sgl_imm_edg_pos
+(output)                rho_sgl_mob_edg_neg
+(output)                rho_sgl_imm_edg_neg
+(output)                rho_sgl_mob_scr_pos
+(output)                rho_sgl_imm_scr_pos
+(output)                rho_sgl_mob_scr_neg
+(output)                rho_sgl_imm_scr_neg
+(output)                rho_dip_edg
+(output)                rho_dip_scr
+(output)                rho_forest
+(output)                gamma
+(output)                tau_pass
+(output)                v_edg_pos
+(output)                v_edg_neg
+(output)                v_scr_pos
+(output)                v_scr_neg
+
+
+lattice_structure       fcc
+Nslip                   12               # number of slip systems per family
+c11                     246.5e9
+c12                     147.3e9
+c44                     124.7e9
+burgers                 2.48e-10        # Burgers vector in m
+rhoSglEdgePos0          6e10             # Initial positive edge single dislocation density in m/m**3
+rhoSglEdgeNeg0          6e10             # Initial negative edge single dislocation density in m/m**3
+rhoSglScrewPos0         6e10             # Initial positive screw single dislocation density in m/m**3
+rhoSglScrewNeg0         6e10             # Initial negative screw single dislocation density in m/m**3
+rhoDipEdge0             0             # Initial edge dipole dislocation density in m/m**3
+rhoDipScrew0            0             # Initial screw dipole dislocation density in m/m**3
+rhoSglScatter           0
+minimumDipoleHeightEdge 2.6e-9  # 3.0e-9       # minimum distance for stable edge dipoles in m
+minimumDipoleHeightScrew 12.0e-9  # 50e-9      # minimum distance for stable screw dipoles in m
+lambda0                 45  # 33           # prefactor for mean free path 
+edgeMultiplication      0.1
+randomMultiplication    0
+atomicVolume            1.2e-29
+selfdiffusionPrefactor  1.9e-4    # Gottstein p.168  # prefactor for self-diffusion coefficient
+selfdiffusionEnergy     5.1e-19 # Gottstein p.168  # activation energy self-diffusion
+solidSolutionEnergy     1.8e-19                    # activation energy of solid solution particles in J
+solidSolutionConcentration 5e-7   # 1e-7
+solidSolutionSize       1.0
+peierlsStressEdge       1e5                      # Peierls stress for edges in Pa (per slip family)
+peierlsStressScrew      1e5                      # Peierls stress for screws in Pa (per slip family)
+doublekinkWidth         10                       # width of double kinks in multiples of burgers vector length b
+viscosity               1e-3                       # viscosity for dislocation glide in Pa s
+p                       1                        # exponent for thermal barrier profile
+q                       1                        # exponent for thermal barrier profile
+attackFrequency         50e9                     # attack frequency in Hz
+surfaceTransmissivity   1.0            # transmissivity of free surfaces for dislocation flux
+grainBoundaryTransmissivity   0.0
+significantRho          1e8            # dislocation density considered relevant in m/m**3
+significantN            1
+shortRangeStressCorrection 0
+CFLfactor               1.1                      # safety factor for CFL flux check (numerical parameter)
+r                       1
+interaction_SlipSlip    0  0  0.625  0.07  0.137  0.122  # Dislocation interaction coefficient
+linetension             0.8
+edgejog                 0.01   # 0.2

examples/ConfigFiles/Phase_Phenopowerlaw_Aluminum.config

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

examples/ConfigFiles/Phase_Phenopowerlaw_BCC-Ferrite.yaml

@@ -0,0 +1,17 @@
+# Tasan et.al. 2015 Acta Materalia
+# Tasan et.al. 2015 International Journal of Plasticity
+# Diehl et.al. 2015 Meccanica
+Ferrite:
+  mechanics:
+    lattice: cI
+    elasticity: {C_11: 233.3e9, C_12: 135.5e9, C_44: 118.0e9, type: hooke}
+    plasticity:
+      N_sl: [12, 12]
+      a_sl: 2.0
+      dot_gamma_0_sl: 0.001
+      h_0_sl_sl: 1000.0e6
+      h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
+      n_sl: 20
+      type: phenopowerlaw
+      xi_0_sl: [95.e6, 96.e6]
+      xi_inf_sl: [222.e6, 412.7e6]

examples/ConfigFiles/Phase_Phenopowerlaw_BCC-Martensite.yaml

@@ -0,0 +1,17 @@
+# Tasan et.al. 2015 Acta Materalia
+# Tasan et.al. 2015 International Journal of Plasticity
+# Diehl et.al. 2015 Meccanica
+Martensite:
+  mechanics:
+    lattice: cI
+    elasticity: {C_11: 417.4e9, C_12: 242.4e9, C_44: 211.1e9, type: hooke}
+    plasticity:
+      N_sl: [12, 12]
+      a_sl: 2.0
+      dot_gamma_0_sl: 0.001
+      h_0_sl_sl: 563.0e9
+      h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
+      n_sl: 20
+      type: phenopowerlaw
+      xi_0_sl: [405.8e6, 456.7e6]
+      xi_inf_sl: [872.9e6, 971.2e6]

examples/ConfigFiles/Phase_Phenopowerlaw_Gold.config

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

examples/ConfigFiles/Phase_Phenopowerlaw_Magnesium.config

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

examples/ConfigFiles/Phase_Phenopowerlaw_cpTi-alpha.config

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

examples/ConfigFiles/Phase_Thermal.config

@@ -0,0 +1,4 @@
+thermal_conductivity11    237.0
+specific_heat             910.0
+mass_density              2700.0
+reference_temperature     300.0

examples/ConfigFiles/Source_Damage_IsoBrittle.config

@@ -0,0 +1,5 @@
+(source) damage_isoBrittle
+isobrittle_criticalStrainEnergy 1400000.0
+isobrittle_atol                 0.01
+isobrittle_N                    1.0
+(output) isoBrittle_DrivingForce

examples/ConfigFiles/Source_Thermal_Dissipation.config

@@ -0,0 +1,2 @@
+(source) thermal_dissipation
+dissipation_ColdWorkCoeff 0.95

examples/ConfigFiles/Texture_Gauss_001.config

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

examples/ConfigFiles/Texture_Gauss_101.config

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

examples/ConfigFiles/Texture_Gauss_111.config

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

examples/ConfigFiles/Texture_Gauss_123.config

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

examples/ConfigFiles/debug.yaml

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

examples/ConfigFiles/material.config

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

examples/ConfigFiles/numerics.yaml

@@ -0,0 +1,86 @@
+# Available numerical parameters
+# Case sensitive keys
+
+homogenization:
+  mech:
+    RGC:
+      atol:                     1.0e+4       # absolute tolerance of RGC residuum (in Pa)
+      rtol:                     1.0e-3       # relative ...
+      amax:                     1.0e+10      # absolute upper-limit of RGC residuum (in Pa)
+      rmax:                     1.0e+2       # relative ...
+      perturbpenalty:           1.0e-7       # perturbation for computing penalty tangent
+      relevantmismatch:         1.0e-5       # minimum threshold of mismatch
+      viscositypower:           1.0e+0       # power (sensitivity rate) of numerical viscosity in RGC scheme
+      viscositymodulus:         0.0e+0       # stress modulus of RGC numerical viscosity (zero = without numerical viscosity)
+                                             # suggestion: larger than the aTol_RGC but still far below the expected flow stress of material
+      refrelaxationrate:        1.0e-3       # reference rate of relaxation (about the same magnitude as straining rate, possibly a bit higher)
+      maxrelaxationrate:        1.0e+0       # threshold of maximum relaxation vector increment (if exceed this then cutback)
+      maxvoldiscrepancy:        1.0e-5       # maximum allowable relative volume discrepancy
+      voldiscrepancymod:        1.0e+12
+      discrepancypower:         5.0
+
+  generic:
+    subStepMin:               1.0e-3       # minimum (relative) size of sub-step allowed during cutback in homogenization
+    subStepSize:              0.25         # size of substep when cutback introduced in homogenization (value between 0 and 1)
+    stepIncrease:             1.5          # increase of next substep size when previous substep converged in homogenization (value higher than 1)
+    nMPstate:                 10           # materialpoint state loop limit
+
+grid:
+  eps_div_atol:                1.0e-3       # absolute tolerance for fulfillment of stress equilibrium
+  eps_div_rtol:                5.0e-4       # relative tolerance for fulfillment of stress equilibrium
+  eps_curl_atol:               1.0e-12      # absolute tolerance for fulfillment of strain compatibility
+  eps_curl_rtol:               5.0e-4       # relative tolerance for fulfillment of strain compatibility
+  eps_stress_atol:             1.0e3        # absolute tolerance for fulfillment of stress BC
+  eps_stress_rtol:             0.01         # relative tolerance for fulfillment of stress BC
+  eps_damage_atol:             1.0e-2       # absolute tolerance for damage evolution
+  eps_damage_rtol:             1.0e-6       # relative tolerance for damage evolution
+  eps_thermal_atol:            1.0e-2       # absolute tolerance for thermal equilibrium
+  eps_thermal_rtol:            1.0e-6       # relative tolerance for thermal equilibrium
+  itmax:                       250          # Maximum iteration number
+  itmin:                       2            # Minimum iteration number
+  fftw_timelimit:              -1.0          # timelimit of plan creation for FFTW, see manual on www.fftw.org, Default -1.0: disable timelimit
+  fftw_plan_mode:              FFTW_PATIENT # reads the planing-rigor flag, see manual on www.fftw.org, Default FFTW_PATIENT: use patient planner flag
+  maxCutBack:                  3            # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc)
+  maxStaggeredIter:            10           # max number of field level staggered iterations
+
+  memory_efficient:            1            # Precalculate Gamma-operator (81 double per point)
+  update_gamma:                false        # Update Gamma-operator with current dPdF (not possible if memory_efficient=1)
+  divergence_correction:       2            # Use size-independent divergence criterion
+  derivative:                  continuous   # Approximation used for derivatives in Fourier space
+  solver:                      Basic        # Type of spectral solver (BasicPETSc/Polarisation/FEM)
+  petsc_options:               -snes_type ngmres -snes_ngmres_anderson # PetSc solver options
+  alpha:                       1.0          # polarization scheme parameter 0.0 < alpha < 2.0. alpha = 1.0 ==> AL scheme, alpha = 2.0 ==> accelerated scheme
+  beta:                        1.0          # polarization scheme parameter 0.0 < beta < 2.0. beta = 1.0 ==> AL scheme, beta = 2.0 ==> accelerated scheme
+
+mesh:
+  maxCutBack:                  3            # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc)
+  maxStaggeredIter:            10           # max number of field level staggered iterations
+  structorder:                 2            # order of displacement shape functions (when mesh is defined)
+  bbarstabilisation:           false
+  integrationorder:            2            # order of quadrature rule required (when mesh is defined)
+  itmax:                       250          # Maximum iteration number
+  itmin:                       2            # Minimum iteration number
+  eps_struct_atol:             1.0e-10      # absolute tolerance for mechanical equilibrium
+  eps_struct_rtol:             1.0e-4       # relative tolerance for mechanical equilibrium
+
+crystallite:
+  subStepMin:                  1.0e-3       # minimum (relative) size of sub-step allowed during cutback in crystallite
+  subStepSize:                 0.25         # size of substep when cutback introduced in crystallite (value between 0 and 1)
+  stepIncrease:                1.5          # increase of next substep size when previous substep converged in crystallite (value higher than 1)
+  subStepSizeLp:               0.5          # size of first substep when cutback in Lp calculation
+  subStepSizeLi:               0.5          # size of first substep when cutback in Li calculation
+  nState:                      10           # state loop limit
+  nStress:                     40           # stress loop limit
+  rtol_State:                  1.0e-6       # relative tolerance in crystallite state loop (abs tol provided by constitutive law)
+  rtol_Stress:                 1.0e-6       # relative tolerance in crystallite stress loop (Lp residuum)
+  atol_Stress:                 1.0e-8       # absolute tolerance in crystallite stress loop (Lp residuum!)
+  integrator:                  FPI          # integration method (FPI = Fixed Point Iteration, Euler = Euler, AdaptiveEuler = Adaptive Euler, RK4 = classical 4th order Runge-Kutta, RKCK45 = 5th order Runge-Kutta Cash-Karp)
+  iJacoLpresiduum:             1            # frequency of Jacobian update of residuum in Lp
+
+commercialFEM:
+  unitlength:                  1            # physical length of one computational length unit
+
+generic:
+  charLength:                  1.0          # characteristic length scale for gradient problems.
+  random_seed:                 0            # fixed seeding for pseudo-random number generator, Default 0: use random seed.
+  residualStiffness:           1.0e-6       # non-zero residual damage.

examples/FEM/polyXtal/material.yaml

@@ -0,0 +1,525 @@
+homogenization:
+  SX:
+    N_constituents: 1
+    mechanics: {type: none}
+
+phase:
+  Aluminum:
+    mechanics:
+      lattice: cF
+      output: [F, P, F_e, F_p, L_p]
+      elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
+      plasticity:
+        N_sl: [12]
+        a_sl: 2.25
+        atol_xi: 1.0
+        dot_gamma_0_sl: 0.001
+        h_0_sl_sl: 75e6
+        h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
+        n_sl: 20
+        output: [xi_sl]
+        type: phenopowerlaw
+        xi_0_sl: [31e6]
+        xi_inf_sl: [63e6]
+
+material:
+  - constituents:
+      - O: [0.12807292351503236, 0.22200469518411023, 0.6352813278477609, -0.7285114110750144]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.372279509887385, 0.7538147166654958, 0.5325170025119552, -0.09796418474222598]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.36250483607280015, 0.1909385526545633, 0.22801354774620894, 0.883256777487838]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.732294920525089, 0.5171063011556195, -0.1407961220188403, 0.4201448258669421]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.708826030342622, -0.6702053835750753, -0.20103371291967786, -0.08930760776907508]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.5987257793404215, -0.07651654961032513, 0.5682302685884709, 0.5592736545277363]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.06694940093926707, -0.30782756132267486, -0.12043616569331547, 0.9414112279960869]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.18461382116884548, -0.6204161624733774, -0.29958251820830917, 0.700893599028564]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.9169840196863235, -0.06434514294945529, -0.39316017660689456, -0.02061760774585527]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.6721337568887824, 0.25328061978301336, 0.695177984796291, 0.028508068111876502]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.5634397986285561, 0.5706880594373327, 0.08060455928790704, 0.5919067808017289]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.5400408176755693, -0.4956697116684921, 0.14064883310776702, 0.6654963245008945]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.07812412485408982, 0.5540083408137547, 0.5031719732018802, -0.6586268631089227]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.41240828720357114, -0.026821321952330345, -0.06656740215323173, -0.9081678271691396]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.3658567189933218, -0.6119251240676276, 0.3102501533620181, -0.6288412725331445]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.2308179184918794, 0.26432722557112004, -0.14038019870347257, -0.925822664518926]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.4363489638426341, -0.5213523479018052, -0.37065469878209856, -0.6327767421148525]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.15751083378097516, -0.5830676086424881, -0.7731435878587035, -0.19357554997086668]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.41698573506483805, 0.5882742372124636, 0.4716906164392004, 0.5075079122021035]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.17835925061073415, -0.7576341567357145, 0.5458453874401553, 0.3102116620619653]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.016537212068790805, -0.06560032016255024, -0.9814007903497085, 0.17965413246716677]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.7933419088044938, -0.4975616690562898, 0.002907610903989995, 0.35075995640778657]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.3635770516878745, -0.09660008514915623, 0.36238757501055235, 0.8527340713921895]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.35469467802378446, 0.900798059498047, 0.14285057027288334, -0.20578691882349764]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.06696575255653868, 0.5321303636902097, -0.6166115894646206, 0.5763184985417141]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.31809816235976984, 0.4876502255202392, -0.7296452532806524, -0.3586483249903866]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.2549514949878876, 0.05524371396681128, 0.9470351218726387, -0.18727612023499066]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.3760153183052231, -0.4217640210815424, 0.6443784334217433, -0.515270827295598]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.6102174060370085, -0.022958466699548683, -0.6694455254088741, -0.42302519391438936]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.5254549417230717, 0.20193294294562072, -0.19303567281299983, -0.8036525491739303]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.7169626866664082, -0.6629494257626796, -0.1589260699014312, -0.14561960415653047]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.040377943142626056, 0.7396298011497441, -0.661651923110657, -0.11633620074048379]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.8080395996415211, -0.5263437715228787, 0.22303374382245625, -0.1424436334371638]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.21962598047172166, 0.45293590819075397, -0.06718005388282963, -0.8614524549466163]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.7348220818417669, 0.06949262003518837, 0.20336956395879577, 0.643310270595446]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.27437168454785316, 0.607839586873941, -0.06548653269996256, -0.7422686369382898]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.5821287086059501, 0.5669682803260325, -0.47414005369298196, 0.338916428054065]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.3970593041780103, 0.8246645098423279, -0.36199337531483944, 0.1767290338352959]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.5081480477127669, 0.3204901365034085, 0.7369345512733142, -0.3098372171791651]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.6953483497932282, -0.7005111230189092, -0.030120917781595695, -0.15769454422590312]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.20780780106593144, -0.4156481640905742, -0.859796494212616, -0.2116660342236624]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.875449475108018, 0.334405906289409, 0.08321243768586052, 0.3388754883231179]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.4878954087431437, -0.201899911445109, -0.016443700876142255, 0.8490724943061776]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.809006993377334, -0.4511704605616954, 0.3107581234699541, 0.21303119227133527]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.2783061701232137, -0.37155930333092624, 0.2983006011383234, 0.833970090075238]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.8685487200401724, 0.4286175969913296, 0.2073677875225473, -0.13750882576751258]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.8559566148691011, 0.23856401969856064, 0.39423286552950637, 0.23453342982075753]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.1756511736975092, 0.07342062889304078, -0.04772989392115008, -0.9805498119207986]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.7200508938250222, 0.6735134759580867, -0.1233849919850085, 0.11261639204619212]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.047335400154722915, 0.49129103138311975, 0.525630527898618, -0.6928961181271857]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.28118642835330543, 0.5395929890335265, 0.40425497687514045, 0.6828993427786086]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.006026285215314257, -0.1679148292265234, -0.7479485565815042, -0.6421380308936511]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.334648430137024, 0.6496056109679386, -0.1394793624167455, 0.6682577989560725]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.7232075581792949, -0.28960085183792955, -0.6223046032924913, -0.07641436467093393]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.47299579296952254, -0.5670338162851795, -0.5015824290282452, 0.45073572957146774]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.5759837103124865, 0.47483366659316206, 0.13338249877309968, -0.6519086312861638]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.2133016608721166, 0.8062208250934307, -0.14645674169152062, 0.5320345904807013]
+        fraction: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
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examples/FEM/polyXtal/numerics.config

@@ -0,0 +1,3 @@
+residualStiffness 0.001
+charLength        0.02
+petsc_options -mech_snes_type newtonls -mech_ksp_type fgmres -mech_pc_type ml -mech_ksp_monitor

examples/FEM/polyXtal/tensionZ.load

@@ -0,0 +1,9 @@
+#initial elastic step
+$Loadcase 1 time 0.0005 incs 1 frequency 5
+ Face 1 X 0.01
+ Face 2 X 0.00
+$EndLoadcase
+$Loadcase 2 time 10.0 incs 200 frequency 5
+ Face 1 X 0.01
+ Face 2 X 0.00
+$EndLoadcase

examples/MSC.Marc/material.config

@@ -0,0 +1,429 @@
+#-------------------#
+<homogenization>
+#-------------------#
+
+{../ConfigFiles/Homogenization_None_Dummy.config}
+
+#-------------------#
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+#-------------------#
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+#-------------------#
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+(gauss)  phi1 268.753103   Phi  46.654050   Phi2 190.382041
+[Grain042]
+(gauss)  phi1 239.574480   Phi  62.517793   Phi2 147.817535
+[Grain043]
+(gauss)  phi1 128.059775   Phi  61.916743   Phi2 169.674359
+[Grain044]
+(gauss)  phi1 166.545156   Phi  58.709099   Phi2 252.885391
+[Grain045]
+(gauss)  phi1  92.867691   Phi  28.906456   Phi2 164.197290
+[Grain046]
+(gauss)  phi1 291.056147   Phi  35.145174   Phi2 250.155599
+[Grain047]
+(gauss)  phi1  79.015862   Phi  44.772479   Phi2 267.982808
+[Grain048]
+(gauss)  phi1 108.400702   Phi  69.883075   Phi2 222.737053
+[Grain049]
+(gauss)  phi1 348.326500   Phi  11.339714   Phi2 121.682346
+[Grain050]
+(gauss)  phi1 331.476209   Phi 108.775043   Phi2 335.139671
+[Grain051]
+(gauss)  phi1 196.750278   Phi  93.955106   Phi2  63.689075
+[Grain052]
+(gauss)  phi1 136.077875   Phi 130.508342   Phi2 128.468976
+[Grain053]
+(gauss)  phi1 239.643513   Phi  76.284643   Phi2 168.821008
+[Grain054]
+(gauss)  phi1 113.850670   Phi 117.531757   Phi2  71.971648
+[Grain055]
+(gauss)  phi1 149.554071   Phi  16.543098   Phi2 195.556172
+[Grain056]
+(gauss)  phi1  46.626579   Phi  52.447846   Phi2 304.495569
+[Grain057]
+(gauss)  phi1 255.251821   Phi  86.678048   Phi2 238.982712
+[Grain058]
+(gauss)  phi1 324.266133   Phi  28.075458   Phi2  41.191295
+[Grain059]
+(gauss)  phi1 312.000332   Phi  74.648725   Phi2  87.403581
+[Grain060]
+(gauss)  phi1  57.742481   Phi 163.241519   Phi2  68.491438
+[Grain061]
+(gauss)  phi1 112.442447   Phi  51.735320   Phi2 206.538656
+[Grain062]
+(gauss)  phi1 297.453842   Phi 115.283041   Phi2  57.785319
+[Grain063]
+(gauss)  phi1 119.132681   Phi 117.923565   Phi2 196.121206
+[Grain064]
+(gauss)  phi1 199.267314   Phi 163.091476   Phi2  53.549301
+[Grain065]
+(gauss)  phi1  37.765215   Phi  76.795488   Phi2 146.264753
+[Grain066]
+(gauss)  phi1 324.550183   Phi  27.665150   Phi2  56.383148
+[Grain067]
+(gauss)  phi1 337.305377   Phi 136.807151   Phi2 133.661586
+[Grain068]
+(gauss)  phi1 115.744041   Phi  64.536978   Phi2 262.694800
+[Grain069]
+(gauss)  phi1 136.293403   Phi  48.862462   Phi2 343.319175
+[Grain070]
+(gauss)  phi1 111.030931   Phi  80.823213   Phi2  84.041594
+[Grain071]
+(gauss)  phi1 303.985249   Phi 118.929631   Phi2 302.307709
+[Grain072]
+(gauss)  phi1 193.556259   Phi  75.928015   Phi2 176.696899
+[Grain073]
+(gauss)  phi1 102.543259   Phi 121.929923   Phi2 234.496773
+[Grain074]
+(gauss)  phi1 218.581323   Phi 101.753894   Phi2 305.566089
+[Grain075]
+(gauss)  phi1 229.542114   Phi 118.839215   Phi2 129.179156
+[Grain076]
+(gauss)  phi1 202.258840   Phi 139.205956   Phi2 352.248979
+[Grain077]
+(gauss)  phi1 137.954289   Phi  63.806918   Phi2 128.975049
+[Grain078]
+(gauss)  phi1 327.557366   Phi  84.987420   Phi2 345.483143
+[Grain079]
+(gauss)  phi1 334.610243   Phi  74.535474   Phi2 106.419231
+[Grain080]
+(gauss)  phi1  62.906243   Phi  46.752029   Phi2 222.692276
+[Grain081]
+(gauss)  phi1 254.121439   Phi 121.005485   Phi2 287.265977
+[Grain082]
+(gauss)  phi1 140.765045   Phi 141.268031   Phi2 271.327656
+[Grain083]
+(gauss)  phi1  10.726984   Phi  66.339177   Phi2 189.073212
+[Grain084]
+(gauss)  phi1 270.921536   Phi  72.821127   Phi2 313.590515
+[Grain085]
+(gauss)  phi1 299.059668   Phi  23.884874   Phi2  80.016277
+[Grain086]
+(gauss)  phi1 208.617406   Phi  11.031834   Phi2 302.388247
+[Grain087]
+(gauss)  phi1  62.929967   Phi  65.223261   Phi2 108.558265
+[Grain088]
+(gauss)  phi1   9.014959   Phi  33.542169   Phi2 247.970366
+[Grain089]
+(gauss)  phi1 272.432808   Phi  30.065174   Phi2  19.803570
+[Grain090]
+(gauss)  phi1 179.621980   Phi 151.763475   Phi2  61.871794
+[Grain091]
+(gauss)  phi1 247.810321   Phi 112.752980   Phi2 264.668469
+[Grain092]
+(gauss)  phi1 270.780630   Phi 102.037858   Phi2  31.602610
+[Grain093]
+(gauss)  phi1  17.626672   Phi  56.032415   Phi2 245.079600
+[Grain094]
+(gauss)  phi1 112.165186   Phi  87.390459   Phi2 182.086729
+[Grain095]
+(gauss)  phi1 157.869381   Phi  79.905131   Phi2 107.037081
+[Grain096]
+(gauss)  phi1 106.163846   Phi 148.477084   Phi2 350.980466
+[Grain097]
+(gauss)  phi1 262.138550   Phi  58.923588   Phi2 111.303439
+[Grain098]
+(gauss)  phi1  88.739397   Phi 119.092789   Phi2 222.502594
+[Grain099]
+(gauss)  phi1 337.603765   Phi  10.145102   Phi2  80.934916
+[Grain100]
+(gauss)  phi1 341.022242   Phi  45.927285   Phi2 252.045476
+
+[cube]
+(gauss)  phi1 0   Phi  0   phi2 0
+
+
+#-------------------#
+<phase>
+#-------------------#
+
+{../ConfigFiles/Phase_Phenopowerlaw_Aluminum.config}
+
+{../ConfigFiles/Phase_Isotropic_AluminumIsotropic.config}

examples/Marc/material.yaml

@@ -1,426 +0,0 @@
----
-homogenization:
-  SX:
-    N_constituents: 1
-    mechanical: {type: pass}
-
-phase:
-  Aluminum:
-    lattice: cF
-    mechanical:
-      output: [F, P, F_e, F_p, L_p, O]
-      elastic: {type: Hooke, C_11: 106.75e+9, C_12: 60.41e+9, C_44: 28.34e+9}
-      plastic:
-        type: phenopowerlaw
-        N_sl: [12]
-        a_sl: [2.25]
-        atol_xi: 1.0
-        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]
-        output: [xi_sl]
-        xi_0_sl: [31.e+6]
-        xi_inf_sl: [63.e+6]
-
-material:
-  - constituents:
-      - O: [0.31638628373524325, 0.4606971763404367, -0.25136671882289513, 0.7902357900300152]
-        phase: Aluminum
-        v: 1.0
-    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
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examples/SpectralMethod/EshelbyInclusion/config/elastic_Ti.config

@@ -0,0 +1,7 @@
+elasticity	hooke
+
+c11     160.0e9
+c12      90.0e9
+c13      66.0e9
+c33     181.7e9
+c44      46.5e9

examples/SpectralMethod/EshelbyInclusion/config/elastic_fullyAnisotropic.config

@@ -0,0 +1,11 @@
+elasticity	hooke
+
+c11     100.0e9
+c22     100.0e9
+c33     100.0e9
+c12       0.0e9
+c13       0.0e9
+c23       0.0e9
+c44      50.0e9
+c55      50.0e9
+c66      50.0e9

examples/SpectralMethod/EshelbyInclusion/config/elastic_isotropic.config

@@ -0,0 +1,4 @@
+elasticity	hooke
+
+c11     100.0e9
+c12       0.0e9

examples/SpectralMethod/EshelbyInclusion/config/thermal.config

@@ -0,0 +1,3 @@
+reference_temperature   300.0
+specific_heat           1
+mass_density            1

examples/SpectralMethod/EshelbyInclusion/config/thermalExpansion_Ti.config

@@ -0,0 +1,8 @@
+(kinematics)            thermal_expansion
+thermal_expansion11     9.5e-6
+thermal_expansion22     9.5e-6
+thermal_expansion33     5.6e-6
+
+(source)                thermal_externalheat
+externalheat_time       0 500 500.001 1000        # 500 secs supplying 1 Watt, then removing 1 Watt
+externalheat_rate       1 1 -1 -1

examples/SpectralMethod/EshelbyInclusion/config/thermalExpansion_fullyAnisotropic.config

@@ -0,0 +1,9 @@
+(kinematics)            thermal_expansion
+thermal_expansion11      5e-6
+thermal_expansion22     10e-6
+thermal_expansion33     20e-6
+lattice_structure       orthorhombic
+
+(source)                thermal_externalheat
+externalheat_time       0 500 500.001 1000        # 500 secs supplying 1 Watt, then removing 1 Watt
+externalheat_rate       1 1 -1 -1

examples/SpectralMethod/EshelbyInclusion/config/thermalExpansion_isotropic.config

@@ -0,0 +1,6 @@
+(kinematics)            thermal_expansion
+thermal_expansion11     10e-6
+
+(source)                thermal_externalheat
+externalheat_time       0 500 500.001 1000        # 500 secs supplying 1 Watt, then removing 1 Watt
+externalheat_rate       1 1 -1 -1

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examples/SpectralMethod/EshelbyInclusion/geom/isotropic_rotated.geom

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+9	header
+geom_addPrimitive v2.0.1-1073-gc544fa1 -c 32 32 32 -d -16 -16 -16 inclusion.geom
+geom_canvas v2.0.1-1073-gc544fa1 -o 16 16 16 -g 32 32 32
+geom_translate v2.0.1-1073-gc544fa1 -s 2,5 isotropic_rotated.geom
+geom_pack v2.0.1-1073-gc544fa1 Ti_Ti.geom isotropic_anisotropic.geom isotropic_isotropic.geom isotropic_rotated.geom
+grid	a 32	b 32	c 32
+size	x 0.5	y 0.5	z 0.5
+origin	x 0.25	y 0.25	z 0.25
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examples/SpectralMethod/EshelbyInclusion/material.config

@@ -0,0 +1,122 @@
+#-------------------#
+<homogenization>
+#-------------------#
+
+[direct]
+mech	none
+
+thermal                 adiabatic
+t0                      330.0
+(output)                temperature
+
+#-------------------#
+<phase>
+#-------------------#
+
+#.................
+[isotropic matrix]
+
+lattice_structure iso
+plasticity	none
+{config/elastic_isotropic.config}
+{config/thermal.config}
+
+(output)                f
+(output)                p
+(output)                fe
+(output)                fi
+(output)                fp
+
+#.................
+[Ti matrix]
+
+lattice_structure   hex
+c/a        1.587
+plasticity	        none
+{config/elastic_Ti.config}
+{config/thermal.config}
+
+(output)                f
+(output)                p
+(output)                fe
+(output)                fi
+(output)                fp
+
+#.................
+[isotropic inclusion]
+
+lattice_structure   iso
+plasticity	none
+{config/elastic_isotropic.config}
+{config/thermal.config}
+{config/thermalExpansion_isotropic.config}
+
+(output)                f
+(output)                p
+(output)                fe
+(output)                fi
+(output)                fp
+
+#.................
+[anisotropic inclusion]
+
+lattice_structure   orthorhombic
+plasticity	none
+{config/elastic_fullyAnisotropic.config}
+{config/thermal.config}
+{config/thermalExpansion_fullyAnisotropic.config}
+
+(output)                f
+(output)                p
+(output)                fe
+(output)                fi
+(output)                fp
+
+#.................
+[Ti inclusion]
+
+lattice_structure   hex
+c/a		        1.587
+plasticity	        none
+{config/elastic_Ti.config}
+{config/thermal.config}
+{config/thermalExpansion_Ti.config}
+
+(output)                f
+(output)                p
+(output)                fe
+(output)                fi
+(output)                fp
+
+#--------------------------#
+<microstructure>
+#--------------------------#
+
+[isotropic matrix]
+(constituent)	phase 1	texture 1	fraction 1.0
+
+[Ti matrix]
+(constituent)	phase 2	texture 1	fraction 1.0
+
+[isotropic inclusion]
+(constituent)	phase 3	texture 1	fraction 1.0
+
+[anisotropic inclusion]
+(constituent)	phase 4	texture 1	fraction 1.0
+
+[rotated inclusion]
+(constituent)	phase 4	texture 2	fraction 1.0
+
+[Ti inclusion]
+(constituent)	phase 5	texture 1	fraction 1.0
+
+#--------------------------#
+<texture>
+#--------------------------#
+
+[cube]
+(gauss)	phi1	0.0	Phi	0.0	phi2	0.0
+
+[rotated]
+(gauss)	phi1	0.0	Phi	45.0	phi2	0.0
+

examples/SpectralMethod/EshelbyInclusion/numerics.config

@@ -0,0 +1,5 @@
+#spectralsolver polarisation
+spectralderivative fwbw_difference
+err_div_tolrel  1e-3
+itmin 2
+petsc_options -mech_snes_type anderson -mech_snes_anderson_beta 1.0 -mech_snes_anderson_restart 10 -thermal_snes_type anderson -thermal_snes_anderson_beta 1.0 

examples/SpectralMethod/EshelbyInclusion/thermal.load

@@ -0,0 +1 @@
+Fdot 0 0 0  0 0 0  0 0 0 stress * * *  * * *  * * * time 1000 incs 10

examples/SpectralMethod/Polycrystal/20grains.seeds

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+3 header
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+random seed        0
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+0.437988   0.411813   0.516040 313.204373  68.676053  87.993213

examples/SpectralMethod/Polycrystal/20grains16x16x16.vtr

@@ -0,0 +1,30 @@
+<?xml version="1.0"?>
+<VTKFile type="RectilinearGrid" version="0.1" byte_order="LittleEndian" header_type="UInt32" compressor="vtkZLibDataCompressor">
+  <RectilinearGrid WholeExtent="0 16 0 16 0 16">
+    <FieldData>
+      <Array type="String" Name="comments" NumberOfTuples="2" format="binary">
+        AQAAAACAAAAkAAAALAAAAA==eF7LzUwuyi8uKSpNLiktSi1WMDJgyMjPzU9PzcusSizJzM/jNGQAAASkDSY=
+      </Array>
+    </FieldData>
+  <Piece Extent="0 16 0 16 0 16">
+    <PointData>
+    </PointData>
+    <CellData>
+      <DataArray type="Int64" Name="material" format="binary" RangeMin="0" RangeMax="19">
+        AQAAAACAAAAAAAAADwYAAA==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
+      </DataArray>
+    </CellData>
+    <Coordinates>
+      <DataArray type="Float64" Name="x" format="binary" RangeMin="0" RangeMax="1">
+        AQAAAACAAACIAAAAOAAAAA==eF5jYEAGG+wh9AEofQJKX4DSV6D0DSh9B0o/gNKPoPQTKP0MSr+A0q+g9Bso/Q5Kf7AHAB2kEak=
+      </DataArray>
+      <DataArray type="Float64" Name="y" format="binary" RangeMin="0" RangeMax="1">
+        AQAAAACAAACIAAAAOAAAAA==eF5jYEAGG+wh9AEofQJKX4DSV6D0DSh9B0o/gNKPoPQTKP0MSr+A0q+g9Bso/Q5Kf7AHAB2kEak=
+      </DataArray>
+      <DataArray type="Float64" Name="z" format="binary" RangeMin="0" RangeMax="1">
+        AQAAAACAAACIAAAAOAAAAA==eF5jYEAGG+wh9AEofQJKX4DSV6D0DSh9B0o/gNKPoPQTKP0MSr+A0q+g9Bso/Q5Kf7AHAB2kEak=
+      </DataArray>
+    </Coordinates>
+  </Piece>
+  </RectilinearGrid>
+</VTKFile>

examples/SpectralMethod/Polycrystal/material.yaml

@@ -0,0 +1,126 @@
+---
+homogenization:
+  SX:
+    N_constituents: 1
+    mechanics: {type: none}
+
+material:
+  - homogenization: SX
+    constituents:
+      - phase: Aluminum
+        fraction: 1.0
+        O: [1.0, 0.0, 0.0, 0.0]
+  - homogenization: SX
+    constituents:
+      - phase: Aluminum
+        fraction: 1.0
+        O: [0.7936696712125002, -0.28765777461664166, -0.3436487135089419, 0.4113964260949434]
+  - homogenization: SX
+    constituents:
+      - phase: Aluminum
+        fraction: 1.0
+        O: [0.3986143167493579, -0.7014883552495493, 0.2154871765709027, 0.5500781677772945]
+  - homogenization: SX
+    constituents:
+      - phase: Aluminum
+        fraction: 1.0
+        O: [0.28645844315788244, -0.022571491243423537, -0.467933059311115, -0.8357456192708106]
+  - homogenization: SX
+    constituents:
+      - phase: Aluminum
+        fraction: 1.0
+        O: [0.33012772942625784, -0.6781865350268957, 0.6494525351030648, 0.09638521992649676]
+  - homogenization: SX
+    constituents:
+      - phase: Aluminum
+        fraction: 1.0
+        O: [0.43596817439583935, -0.5982537129781701, 0.046599032277502436, 0.6707106499919265]
+  - homogenization: SX
+    constituents:
+      - phase: Aluminum
+        fraction: 1.0
+        O: [0.169734823419553, -0.699615227367322, -0.6059581215838098, -0.33844257746495854]
+  - homogenization: SX
+    constituents:
+      - phase: Aluminum
+        fraction: 1.0
+        O: [0.9698864809294915, 0.1729052643205874, -0.15948307917616958, 0.06315956884687175]
+  - homogenization: SX
+    constituents:
+      - phase: Aluminum
+        fraction: 1.0
+        O: [0.46205660912967883, 0.3105054068891252, -0.617849551030653, 0.555294529545738]
+  - homogenization: SX
+    constituents:
+      - phase: Aluminum
+        fraction: 1.0
+        O: [0.4512443497461787, -0.7636045534540555, -0.04739348426715133, -0.45939142396805815]
+  - homogenization: SX
+    constituents:
+      - phase: Aluminum
+        fraction: 1.0
+        O: [0.2161856212656443, -0.6581450184826598, -0.5498086209601588, 0.4667112513346289]
+  - homogenization: SX
+    constituents:
+      - phase: Aluminum
+        fraction: 1.0
+        O: [0.8753220715350803, -0.4561599367657419, -0.13298279533852678, -0.08969369719975541]
+  - homogenization: SX
+    constituents:
+      - phase: Aluminum
+        fraction: 1.0
+        O: [0.11908260752431069, 0.18266024809834172, -0.7144822594012615, -0.664807992845101]
+  - homogenization: SX
+    constituents:
+      - phase: Aluminum
+        fraction: 1.0
+        O: [0.751104669484278, 0.5585633382623958, -0.34579336397009175, 0.06538900566860861]
+  - homogenization: SX
+    constituents:
+      - phase: Aluminum
+        fraction: 1.0
+        O: [0.08740438971703973, 0.8991264096610437, -0.4156704205935976, 0.10559485570696363]
+  - homogenization: SX
+    constituents:
+      - phase: Aluminum
+        fraction: 1.0
+        O: [0.5584325870096193, 0.6016408353068798, -0.14280340445801173, 0.5529814994483859]
+  - homogenization: SX
+    constituents:
+      - phase: Aluminum
+        fraction: 1.0
+        O: [0.4052725440888093, 0.25253073423599154, 0.5693263597910454, -0.669215876471182]
+  - homogenization: SX
+    constituents:
+      - phase: Aluminum
+        fraction: 1.0
+        O: [0.7570164606888676, 0.15265448024694664, -0.5998021466848317, 0.20942796551297105]
+  - homogenization: SX
+    constituents:
+      - phase: Aluminum
+        fraction: 1.0
+        O: [0.6987659297138081, -0.132172211261028, -0.19693254724422338, 0.6748883269678543]
+  - homogenization: SX
+    constituents:
+      - phase: Aluminum
+        fraction: 1.0
+        O: [0.7729330445886478, 0.21682179052722322, -0.5207379472917645, 0.2905078484066341]
+
+phase:
+  Aluminum:
+    lattice: cF
+    mechanics:
+      output: [F, P, F_e, F_p, L_p, O]
+      elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
+      plasticity:
+        N_sl: [12]
+        a_sl: 2.25
+        atol_xi: 1.0
+        dot_gamma_0_sl: 0.001
+        h_0_sl_sl: 75e6
+        h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
+        n_sl: 20
+        output: [xi_sl]
+        type: phenopowerlaw
+        xi_0_sl: [31e6]
+        xi_inf_sl: [63e6]

examples/SpectralMethod/Polycrystal/numerics.yaml

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

examples/SpectralMethod/Polycrystal/shearXY.yaml

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

examples/SpectralMethod/Polycrystal/shearZX.yaml

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

examples/SpectralMethod/Polycrystal/tensionX.yaml

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

examples/config/homogenization/8grains.yaml

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

examples/config/homogenization/bicrystal.yaml

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

examples/config/homogenization/damage/pass_direct.yaml

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

examples/config/homogenization/direct.yaml

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

examples/config/homogenization/mechanical/RGC_8grains.yaml

@@ -1,8 +0,0 @@
-# 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_polycrystal.yaml

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