809 changed files with 380806 additions and 238887 deletions
--- a/.gitattributes
+++ b/.gitattributes
@ -12,12 +12,8 @@
 *.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
-install/MarcMentat/MSC_modifications.py linguist-vendored=false

 # ignore reference files for tests in language statistics
-python/tests/resources/** linguist-vendored
-
-# ignore deprecated scripts
-processing/legacy/** linguist-vendored
+python/tests/reference/*       linguist-vendored
--- a/.github/workflows/Fortran.yml
+++ b/.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
--- a/.github/workflows/Python.yml
+++ b/.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
--- a/.gitignore
+++ b/.gitignore
@ -2,5 +2,6 @@
 *~
 .DS_Store
 bin
+PRIVATE
 build
 system_report.txt
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@ -4,286 +4,299 @@ stages:
  - python
  - compile
  - fortran
-  - statistics
-  - finalize
-
+  - performance
+  - deploy
+  - backup
+  - update_master
+  - distclean
+  - clean

 ###################################################################################################
-default:
-  before_script:
-    - ${LOCAL_HOME}/bin/queue ${CI_JOB_ID}
-    - source env/DAMASK.sh
-    - export PATH=${TESTROOT}/bin:${PATH}
+before_script:
+  - if [ $(awk "/$CI_PIPELINE_ID/{print NR}" $LOCAL_HOME/GitLabCI.queue)x == 'x' ];
+      then echo $CI_PIPELINE_ID >> $LOCAL_HOME/GitLabCI.queue;
+    fi
+  - while [ $(awk "/$CI_PIPELINE_ID/{print NR}" $LOCAL_HOME/GitLabCI.queue) != 1 ];
+      do sleep 5m;
+      echo -e "Currently queued pipelines:\n$(cat $LOCAL_HOME/GitLabCI.queue)\n";
+    done
+  - source $DAMASKROOT/env/DAMASK.sh
+  - cd $DAMASKROOT/PRIVATE/testing
  - echo Job start:" $(date)"
-  after_script:
-    - echo Job end:" $(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"
-  COMPILER_INTELLLVM: "Compiler/oneAPI/2022.0.1 Libraries/IMKL/2022.0.1"
-  COMPILER_INTEL: "Compiler/Intel/2022.0.1 Libraries/IMKL/2022.0.1"
+  IntelCompiler19_1:               "Compiler/Intel/19.1.2 Libraries/IMKL/2020"
+  GNUCompiler10:                   "Compiler/GNU/10"
+  # ------------ Defaults ----------------------------------------------
+  IntelCompiler:                   "$IntelCompiler19_1"
+  GNUCompiler:                     "$GNUCompiler10"
  # ++++++++++++ MPI ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-  MPI_GNU: "MPI/GNU/10/OpenMPI/4.1.2"
-  MPI_INTELLLVM: "MPI/oneAPI/2022.0.1/IntelMPI/2021.5.0"
-  MPI_INTEL: "MPI/Intel/2022.0.1/IntelMPI/2021.5.0"
+  IMPI2020Intel19_1:               "MPI/Intel/19.1.2/IntelMPI/2019"
+  OMPI4_0GNU10:                    "MPI/GNU/10/OpenMPI/4.0.5"
+  # ------------ Defaults ----------------------------------------------
+  MPI_Intel:                       "$IMPI2020Intel19_1"
+  MPI_GNU:                         "$OMPI4_0GNU10"
  # ++++++++++++ PETSc ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-  PETSC_GNU: "Libraries/PETSc/3.16.4/GNU-10-OpenMPI-4.1.2"
-  PETSC_INTELLLVM: "Libraries/PETSc/3.16.3/oneAPI-2022.0.1-IntelMPI-2021.5.0"
-  PETSC_INTEL: "Libraries/PETSc/3.16.5/Intel-2022.0.1-IntelMPI-2021.5.0"
-  # ++++++++++++ MSC Marc +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-  MSC: "FEM/MSC/2023.4"
-  IntelMarc: "Compiler/Intel/19.1.2 Libraries/IMKL/2020"
-  HDF5Marc: "HDF5/1.12.2/Intel-19.1.2"
-
+  PETSc3_14_2IMPI2020Intel19_1:    "Libraries/PETSc/3.14.2/Intel-19.1.2-IntelMPI-2019"
+  PETSc3_14_2OMPI4_0GNU10:         "Libraries/PETSc/3.14.2/GNU-10-OpenMPI-4.0.5"
+  # ------------ Defaults ----------------------------------------------
+  PETSc_Intel:                     "$PETSc3_14_2IMPI2020Intel19_1"
+  PETSc_GNU:                       "$PETSc3_14_2OMPI4_0GNU10"
+  # ++++++++++++ commercial FEM ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  MSC2020:                         "FEM/MSC/2020"
+  # ------------ Defaults ----------------------------------------------
+  MSC:                             "$MSC2020"
+  IntelMarc:                       "$IntelCompiler19_1"
+  HDF5Marc:                        "HDF5/1.12.0/Intel-19.1.2"

 ###################################################################################################
-create_testroot:
+checkout:
  stage: prepare
  before_script:
-    - ${LOCAL_HOME}/bin/queue ${CI_JOB_ID}
-    - echo Job start:" $(date)"
+    - echo $CI_PIPELINE_ID >> $LOCAL_HOME/GitLabCI.queue
+    - while [ $(awk "/$CI_PIPELINE_ID/{print NR}" $LOCAL_HOME/GitLabCI.queue) != 1 ];
+        do sleep 5m;
+        echo -e "Currently queued pipelines:\n$(cat $LOCAL_HOME/GitLabCI.queue)\n";
+      done
  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
+    - ./installation/symlink_Processing.py
+  except:
+    - master
+    - release

 ###################################################################################################
-setuptools:
+processing:
  stage: python
  script:
-    - sed -i 's/-[[:digit:]]*-.*//' VERSION
-    - cd python
-    - python3 -m build --wheel --no-isolation
-
-pytest:
-  stage: python
-  script:
-    - cd python
-    - pytest --basetemp ${TESTROOT}/python -v --cov
-    - coverage report --fail-under=90 --show-missing
-
-mypy:
-  stage: python
-  script:
-    - cd python
-    - mypy damask
-
+    - cd $DAMASKROOT/python
+    - COLUMNS=256 pytest --basetemp=${TESTROOT}/python -v --cov --cov-report=term
+    - coverage report --fail-under=90
+  except:
+    - master
+    - release

 ###################################################################################################
-unittest_GNU_DEBUG:
+preprocessing_deprecated:
+  stage: python
+  script: PreProcessing/test.py
+  except:
+    - master
+    - release
+
+###################################################################################################
+compile_grid_Intel:
  stage: compile
  script:
-    - module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
-    - TEMPDIR=$(mktemp -d)
-    - cmake -B ${TEMPDIR} -DDAMASK_SOLVER=test -DCMAKE_INSTALL_PREFIX=${TEMPDIR} -DCMAKE_BUILD_TYPE=RELEASE -DBUILDCMD_POST=-coverage
-    - cmake --build ${TEMPDIR} --target install
-    - cd ${TEMPDIR}
-    - ./bin/DAMASK_test
-    - find -name \*.gcda -not -path "**/test/*" | xargs gcov
+    - module load $IntelCompiler $MPI_Intel $PETSc_Intel
+    - cd pytest
+    - COLUMNS=256 pytest -k 'compile and grid' --basetemp=${TESTROOT}/compile_grid_Intel
+  except:
+    - master
+    - release

-unittest_GNU_RELEASE:
+compile_mesh_Intel:
  stage: compile
  script:
-    - module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
-    - TEMPDIR=$(mktemp -d)
-    - cmake -B ${TEMPDIR} -DDAMASK_SOLVER=test -DCMAKE_INSTALL_PREFIX=${TEMPDIR} -DCMAKE_BUILD_TYPE=RELEASE -DBUILDCMD_POST=-coverage
-    - cmake --build ${TEMPDIR} --target install
-    - cd ${TEMPDIR}
-    - ./bin/DAMASK_test
-    - find -name \*.gcda -not -path "**/test/*" | xargs gcov
+    - module load $IntelCompiler $MPI_Intel $PETSc_Intel
+    - cd pytest
+    - COLUMNS=256 pytest -k 'compile and mesh' --basetemp=${TESTROOT}/compile_mesh_Intel
+  except:
+    - master
+    - release

-unittest_GNU_PERFORMANCE:
+compile_grid_GNU:
  stage: compile
  script:
-    - module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
-    - TEMPDIR=$(mktemp -d)
-    - cmake -B ${TEMPDIR} -DDAMASK_SOLVER=test -DCMAKE_INSTALL_PREFIX=${TEMPDIR} -DCMAKE_BUILD_TYPE=PERFORMANCE -DBUILDCMD_POST=-coverage
-    - cmake --build ${TEMPDIR} --target install
-    - cd ${TEMPDIR}
-    - ./bin/DAMASK_test
-    - find -name \*.gcda -not -path "**/test/*" | xargs gcov
+    - module load $GNUCompiler $MPI_GNU $PETSc_GNU
+    - cd pytest
+    - COLUMNS=256 pytest -k 'compile and grid' --basetemp=${TESTROOT}/compile_grid_GNU
+  except:
+    - master
+    - release

-
-grid_GNU:
+compile_mesh_GNU:
  stage: compile
  script:
-    - module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
-    - cd PRIVATE/testing/pytest
-    - pytest -k 'compile and grid' --basetemp ${TESTROOT}/compile_grid_GNU
+    - module load $GNUCompiler $MPI_GNU $PETSc_GNU
+    - cd pytest
+    - COLUMNS=256 pytest -k 'compile and mesh' --basetemp=${TESTROOT}/compile_mesh_GNU
+  except:
+    - master
+    - release

-mesh_GNU:
-  stage: compile
-  script:
-    - module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
-    - cd PRIVATE/testing/pytest
-    - pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_GNU
-
-grid_GNU-64bit:
-  stage: compile
-  script:
-    - module load Compiler/GNU/10 Libraries/PETSc/3.16.4/64bit
-    - cd PRIVATE/testing/pytest
-    - pytest -k 'compile and grid' --basetemp ${TESTROOT}/compile_grid_GNU-64bit
-
-mesh_GNU-64bit:
-  stage: compile
-  script:
-    - module load Compiler/GNU/10 Libraries/PETSc/3.16.4/64bit
-    - cd PRIVATE/testing/pytest
-    - pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_GNU-64bit
-
-grid_IntelLLVM:
-  stage: compile
-  script:
-    - module load ${COMPILER_INTELLLVM} ${MPI_INTELLLVM} ${PETSC_INTELLLVM}
-    - cd PRIVATE/testing/pytest
-    - pytest -k 'compile and grid' --basetemp ${TESTROOT}/compile_grid_IntelLLVM
-
-mesh_IntelLLVM:
-  stage: compile
-  script:
-    - module load ${COMPILER_INTELLLVM} ${MPI_INTELLLVM} ${PETSC_INTELLLVM}
-    - cd PRIVATE/testing/pytest
-    - pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_IntelLLVM
-
-grid_Intel:
-  stage: compile
-  script:
-    - module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
-    - cd PRIVATE/testing/pytest
-    - pytest -k 'compile and grid' --basetemp ${TESTROOT}/compile_grid_Intel
-
-mesh_Intel:
-  stage: compile
-  script:
-    - module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
-    - cd PRIVATE/testing/pytest
-    - pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_Intel
-
-Marc_Intel:
+compile_Marc:
  stage: compile
  script:
    - module load $IntelMarc $HDF5Marc $MSC
-    - cd PRIVATE/testing/pytest
-    - pytest -k 'compile and Marc' --basetemp ${TESTROOT}/compile_Marc
+    - cd pytest
+    - COLUMNS=256 pytest -k 'compile and Marc' --basetemp=${TESTROOT}/compile_Marc
+  except:
+    - master
+    - release

 setup_grid:
  stage: compile
  script:
-    - module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
-    - cd $(mktemp -d)
-    - cmake -DDAMASK_SOLVER=GRID -DCMAKE_INSTALL_PREFIX=${TESTROOT} ${CI_PROJECT_DIR}
+    - module load $IntelCompiler $MPI_Intel $PETSc_Intel
+    - BUILD_DIR=$(mktemp -d)
+    - 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}
-    - cd $(mktemp -d)
-    - cmake -DDAMASK_SOLVER=MESH -DCMAKE_INSTALL_PREFIX=${TESTROOT} ${CI_PROJECT_DIR}
+    - module load $IntelCompiler $MPI_Intel $PETSc_Intel
+    - BUILD_DIR=$(mktemp -d)
+    - cd ${BUILD_DIR}
+    - cmake -DDAMASK_SOLVER=MESH -DCMAKE_INSTALL_PREFIX=${DAMASKROOT} ${DAMASKROOT}
    - make -j2 all install
+  except:
+    - master
+    - release

-setup_Marc:
-  stage: compile
+###################################################################################################
+core:
+  stage: fortran
+  script:
+    - module load $IntelCompiler $MPI_Intel $PETSc_Intel
+    - cd pytest
+    - COLUMNS=256 pytest -k 'not compile' --basetemp=${TESTROOT}/fortran -v
+  except:
+    - master
+    - release
+
+Phenopowerlaw_singleSlip:
+  stage: fortran
+  script: Phenopowerlaw_singleSlip/test.py
+  except:
+    - master
+    - release
+
+J2_plasticBehavior:
+  stage: fortran
  script:
    - module load $IntelMarc $HDF5Marc $MSC
-    - cd $(mktemp -d)
-    - cp ${CI_PROJECT_DIR}/examples/Marc/* .
-    - python3 -c "import damask;damask.solver.Marc().submit_job('r-value','texture',True,'h')"
-    - mkdir -p ${TESTROOT}/src/Marc
-    - mv ${CI_PROJECT_DIR}/src/Marc/DAMASK_Marc.marc ${TESTROOT}/src/Marc
+    - J2_plasticBehavior/test.py
+  except:
+    - master
+    - release


 ###################################################################################################
-open-source:
-  stage: fortran
+SpectralRuntime:
+  stage: performance
  script:
-    - module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
-    - cd PRIVATE/testing/pytest
-    - pytest -k 'not compile and not Marc' -m 'not cifail' --basetemp ${TESTROOT}/open-source -v
-
-Marc:
-  stage: fortran
-  script:
-    - cd PRIVATE/testing/pytest
-    - pytest -k 'not compile and Marc' -m 'not cifail' --damask-root=${TESTROOT} --basetemp ${TESTROOT}/Marc -v
-
-# Needs closer look
-# Phenopowerlaw_singleSlip:
-#   stage: fortran
-#   script: Phenopowerlaw_singleSlip/test.py
-
+    - module load $IntelCompiler $MPI_Intel $PETSc_Intel
+    - cd $DAMASKROOT
+    - make clean grid OPTIMIZATION=AGGRESSIVE
+    - cd $LOCAL_HOME/performance                                                                    # location of old results
+    - git checkout .                                                                                # undo any changes (i.e. run time data from non-development branch)
+    - cd $DAMASKROOT/PRIVATE/testing
+    - SpectralAll_runtime/test.py -d $LOCAL_HOME/performance
+  except:
+    - master
+    - release

 ###################################################################################################
-grid_performance:
-  stage: statistics
-  before_script:
-    - ${LOCAL_HOME}/bin/queue ${CI_JOB_ID} --blocking
-    - source env/DAMASK.sh
-    - echo Job start:" $(date)"
-  script:
-    - module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
-    - cd $(mktemp -d)
-    - cmake -DOPTIMIZATION=AGGRESSIVE -DDAMASK_SOLVER=GRID -DCMAKE_INSTALL_PREFIX=./ ${CI_PROJECT_DIR}
-    - make -j2 all install
-    - export PATH=${PWD}/bin:${PATH}
-    - cd $(mktemp -d)
-    - git clone -q git@git.damask.mpie.de:damask/statistics.git .
-    - ./measure_performance.py --input_dir ${CI_PROJECT_DIR}/examples/grid --tag ${CI_COMMIT_SHA}
-    - >
-        if [ ${CI_COMMIT_BRANCH} == development ]; then
-          git add performance.txt
-          git commit -m ${CI_PIPELINE_ID}_${CI_COMMIT_SHA}
-          git push
-        fi
-
-
-###################################################################################################
-update_plots:
-  stage: finalize
+source_distribution:
+  stage: deploy
  script:
    - cd $(mktemp -d)
-    - git clone -q git@git.damask.mpie.de:damask/statistics.git .
-    - ./plot_commithistory.py --color green -n 5 -N 100
-    - ./plot_commithistory.py --color green -n 5 -N 1000
-    - ./plot_commithistory.py --color green -n 5 -N 10000
-    - scp -r ./commits_*.html damask.mpie.de:~/
-    - ssh damask.mpie.de "./update_statistics_commits.sh"
-    - ./plot_performance.py --template=xgridoff
-    - scp -r ./runtime.html ./memory.html damask.mpie.de:~/
-    - ssh damask.mpie.de "./update_statistics_performance.sh"
+    - $DAMASKROOT/PRIVATE/releasing/deployMe.sh $CI_COMMIT_SHA
+  except:
+    - master
+    - release
+
+library_documentation:
+  stage: deploy
+  script:
+    - cd $DAMASKROOT/PRIVATE/documenting/sphinx
+    - make html
+  except:
+    - master
+    - release
+
+##################################################################################################
+backup_runtime_measurement:
+  stage: backup
+  script:
+    - cd $LOCAL_HOME/performance                                                                    # location of new runtime results
+    - git commit -am"${CI_PIPELINE_ID}_${CI_COMMIT_SHA}"
+    - 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
-  before_script:
-    - ${LOCAL_HOME}/bin/queue ${CI_JOB_ID}
-    - echo Job start:" $(date)"
+##################################################################################################
+merge_into_master:
+  stage: update_master
  script:
-    - cd $(mktemp -d)
-    - git clone -q git@git.damask.mpie.de:damask/DAMASK.git .
+    - cd $DAMASKROOT
+    - export TESTEDREV=$(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})
-    - echo ${VERSION:1} > VERSION
-    - >
-       git diff-index --quiet HEAD ||
-       git commit VERSION -m "[skip ci] updated version information after successful test of $VERSION"
-    - if [ ${CI_COMMIT_SHA} == $(git rev-parse HEAD^) ]; then git push --atomic --no-verify origin HEAD:development HEAD:master; fi
+    - git merge master -s recursive -X ours -m "[skip ci] Merge branch 'master' into development"   # only possible conflict is in VERSION file
+    - git push origin development                                                                   # development is unchanged (as master is based on it) but has updated VERSION file
  only:
    - development
+
+###################################################################################################
+remove_data:
+  stage: distclean
+  before_script:
+    - echo "Removing data and lock of pipeline $CI_PIPELINE_ID"
+  script:
+    - rm -rf $LOCAL_HOME/GitLabCI_Pipeline_$CI_PIPELINE_ID
+    - sed -i "/$CI_PIPELINE_ID/d" $LOCAL_HOME/GitLabCI.queue                                        # in case pipeline was manually (web GUI) restarted and releaseLock was performed already
+  except:
+    - master
+    - release
+
+###################################################################################################
+remove_lock:
+  stage: clean
+  before_script:
+    - echo "Removing lock of pipeline $CI_PIPELINE_ID"
+  when: always
+  script: sed -i "/$CI_PIPELINE_ID/d" $LOCAL_HOME/GitLabCI.queue
+  except:
+    - master
+    - release
--- a/.gitmodules
+++ b/.gitmodules
@ -1,5 +1,5 @@
 [submodule "PRIVATE"]
  path = PRIVATE
  url = ../PRIVATE.git
-  branch = development
+  branch = master
  shallow = true
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@ -1,148 +1,164 @@
-cmake_minimum_required(VERSION 3.12.0)
-include(FindPkgConfig REQUIRED)
-
-if(DEFINED ENV{PETSC_DIR})
-    message("PETSC_DIR:\n$ENV{PETSC_DIR}\n")
-else()
-    message(FATAL_ERROR "PETSc location (PETSC_DIR) is not defined")
-endif()
+cmake_minimum_required (VERSION 3.10.0)
+include (FindPkgConfig REQUIRED)

 # Dummy project to determine compiler names and version
-project(Prerequisites LANGUAGES)
-set(ENV{PKG_CONFIG_PATH} "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/pkgconfig:$ENV{PKG_CONFIG_PATH}")
-pkg_check_modules(PETSC_MIN REQUIRED PETSc>=3.12.0 QUIET) #CMake does not support version range
-pkg_check_modules(PETSC REQUIRED PETSc<3.21.0)
+project (Prerequisites LANGUAGES)
+set(ENV{PKG_CONFIG_PATH} "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/pkgconfig")
+pkg_check_modules (PETSC REQUIRED PETSc>=3.12.0 PETSc<3.15.0)
+pkg_get_variable (CMAKE_Fortran_COMPILER PETSc fcompiler)
+pkg_get_variable (CMAKE_C_COMPILER PETSc ccompiler)

-pkg_get_variable(CMAKE_Fortran_COMPILER PETSc fcompiler)
-pkg_get_variable(CMAKE_C_COMPILER PETSc ccompiler)
+find_program (CAT_EXECUTABLE NAMES cat)
+execute_process (COMMAND ${CAT_EXECUTABLE} ${PROJECT_SOURCE_DIR}/VERSION
+                 RESULT_VARIABLE DAMASK_VERSION_RETURN
+                 OUTPUT_VARIABLE DAMASK_VERSION
+                 OUTPUT_STRIP_TRAILING_WHITESPACE)

-# Solver determines name of project
-string(TOUPPER "${DAMASK_SOLVER}" DAMASK_SOLVER_UPPER)
-string(TOLOWER "${DAMASK_SOLVER}" DAMASK_SOLVER_LOWER)
-if("${DAMASK_SOLVER_UPPER}" MATCHES "^(GRID|MESH|TEST)$")
-    project("damask-${DAMASK_SOLVER_LOWER}" HOMEPAGE_URL https://damask.mpie.de LANGUAGES Fortran C)
-else()
-    message(FATAL_ERROR "Invalid solver: DAMASK_SOLVER=${DAMASK_SOLVER}")
-endif()
-add_definitions("-D${DAMASK_SOLVER_UPPER}")
+#---------------------------------------------------------------------------------------
+# Find PETSc from system environment
+set(PETSC_DIR $ENV{PETSC_DIR})
+if (PETSC_DIR STREQUAL "")
+    message (FATAL_ERROR "PETSc location (PETSC_DIR) is not defined")
+endif ()

-set(CMAKE_Fortran_PREPROCESS "ON") # works only for CMake >= 3.18
+set (petsc_conf_variables "${PETSC_DIR}/lib/petsc/conf/variables")
+set (petsc_conf_rules     "${PETSC_DIR}/lib/petsc/conf/rules"    )

-# EXPERIMENTAL: This might help to detect HDF5 and FFTW3 in the future if PETSc is not aware of them
-set(ENV{PKG_CONFIG_PATH} "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/externalpackages:$ENV{PKG_CONFIG_PATH}")
-pkg_check_modules(HDF5 hdf5)
-pkg_check_modules(FFTW3 fftw3)
-pkg_check_modules(fYAML libfyaml)
-pkg_check_modules(zlib zlib)
+# Use existing variables from PETSc
+# https://github.com/jedbrown/cmake-modules/blob/master/FindPETSc.cmake

-file(STRINGS ${PROJECT_SOURCE_DIR}/VERSION DAMASK_VERSION)
+# Generate a temporary makefile to probe the PETSc configuration
+# This file will be deleted once the settings from PETSc are parsed into CMake
+exec_program (mktemp ARGS -d OUTPUT_VARIABLE TEMPDIR)
+set (petsc_config_makefile "${TEMPDIR}/Makefile.petsc")
+file (WRITE
+"${petsc_config_makefile}"
+"## This file was auto generated by CMake
+# PETSC_DIR  = ${PETSC_DIR}
+SHELL = /bin/sh
+include ${petsc_conf_rules}
+include ${petsc_conf_variables}
+INCLUDE_DIRS   := \${PETSC_FC_INCLUDES}
+LIBRARIES      := \${PETSC_WITH_EXTERNAL_LIB}
+includes:
+\t@echo \${INCLUDE_DIRS}
+extlibs:
+\t@echo \${LIBRARIES}
+")

-message("\nBuilding ${CMAKE_PROJECT_NAME} ${DAMASK_VERSION}\n")
+# 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
+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)
+# Remove temporary makefile, no need to keep it anymore.
+file (REMOVE_RECURSE ${TEMPDIR})

-add_definitions(-DPETSC)
-add_definitions(-DDAMASKVERSION="${DAMASK_VERSION}")
-add_definitions(-DCMAKE_SYSTEM="${CMAKE_SYSTEM}")
-if(PETSC_VERSION VERSION_EQUAL 3.17.0)
-   add_definitions("-DCHKERRQ=PetscCall")
-endif()
+# Remove duplicate compiler and linker flags
+string (REGEX MATCHALL "-I([^\" ]+)" TMP_LIST "${petsc_includes}")
+list (REMOVE_DUPLICATES TMP_LIST)
+foreach (dir ${TMP_LIST})
+    set (PETSC_INCLUDES "${PETSC_INCLUDES} ${dir}")
+endforeach (dir)
+string (REGEX MATCHALL "-[lLW]([^\" ]+)" TMP_LIST "${petsc_external_lib}")
+list (REMOVE_DUPLICATES TMP_LIST)
+foreach (exlib ${TMP_LIST})
+    set (PETSC_EXTERNAL_LIB "${PETSC_EXTERNAL_LIB} ${exlib}")
+endforeach (exlib)

-if(CMAKE_BUILD_TYPE STREQUAL "")
-    set(CMAKE_BUILD_TYPE "RELEASE")
-endif()
-string(TOUPPER "${CMAKE_BUILD_TYPE}" CMAKE_BUILD_TYPE)
+message ("Found PETSC_DIR:\n${PETSC_DIR}\n"                  )
+message ("Found PETSC_INCLUDES:\n${PETSC_INCLUDES}\n"        )
+message ("Found PETSC_EXTERNAL_LIB:\n${PETSC_EXTERNAL_LIB}\n")
+
+#---------------------------------------------------------------------------------------
+# Now start to care about DAMASK
+
+# DAMASK solver defines project to build
+string(TOLOWER ${DAMASK_SOLVER} DAMASK_SOLVER)
+if (DAMASK_SOLVER STREQUAL "grid")
+    project (damask-grid HOMEPAGE_URL https://damask.mpie.de LANGUAGES Fortran C)
+    add_definitions (-DGrid)
+elseif (DAMASK_SOLVER STREQUAL "mesh")
+    project (damask-mesh HOMEPAGE_URL https://damask.mpie.de LANGUAGES Fortran C)
+    add_definitions (-DMesh)
+else ()
+    message (FATAL_ERROR "Build target (DAMASK_SOLVER) is not defined")
+endif ()
+add_definitions (-DDAMASKVERSION="${DAMASK_VERSION}")
+add_definitions (-DPETSc)
+
+message ("\nBuilding ${CMAKE_PROJECT_NAME}\n")
+
+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")
-    set(DEBUG_FLAGS "${DEBUG_FLAGS} -DDEBUG")
-    set(PARALLEL "OFF")
-    set(OPTI "DEBUG")
-elseif(CMAKE_BUILD_TYPE STREQUAL "RELEASE")
-    set(PARALLEL "ON")
-    set(OPTI "DEFENSIVE")
-elseif(CMAKE_BUILD_TYPE STREQUAL "DEBUGRELEASE")
-    set(DEBUG_FLAGS "${DEBUG_FLAGS} -DDEBUG")
-    set(PARALLEL "ON")
-    set(OPTI "DEFENSIVE")
-elseif(CMAKE_BUILD_TYPE STREQUAL "PERFORMANCE")
-    set(PARALLEL "ON")
-    set(OPTI "AGGRESSIVE")
-else()
-    message(FATAL_ERROR "Invalid build type: CMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}")
-endif()
+if (CMAKE_BUILD_TYPE STREQUAL "DEBUG" OR CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
+    set (DEBUG_FLAGS "${DEBUG_FLAGS} -DDEBUG")
+    set (PARALLEL "OFF")
+    set (OPTI "OFF")
+elseif (CMAKE_BUILD_TYPE STREQUAL "RELEASE")
+    set (PARALLEL "ON")
+    set (OPTI "DEFENSIVE")
+elseif (CMAKE_BUILD_TYPE STREQUAL "PERFORMANCE")
+    set (PARALLEL "ON")
+    set (OPTI "AGGRESSIVE")
+endif ()

 # $OPTIMIZATION takes precedence over $BUILD_TYPE defaults
-if(OPTIMIZATION STREQUAL "" OR NOT DEFINED OPTIMIZATION)
-    set(OPTIMIZATION "${OPTI}")
-else()
-    set(OPTIMIZATION "${OPTIMIZATION}")
-endif()
+if (OPTIMIZATION STREQUAL "" OR NOT DEFINED OPTIMIZATION)
+    set (OPTIMIZATION "${OPTI}")
+else ()
+    set (OPTIMIZATION "${OPTIMIZATION}")
+endif ()

 # $OPENMP takes precedence over $BUILD_TYPE defaults
-if(OPENMP STREQUAL "" OR NOT DEFINED OPENMP)
-    set(OPENMP "${PARALLEL}")
-else()
+if (OPENMP STREQUAL "" OR NOT DEFINED OPENMP)
+    set (OPENMP "${PARALLEL}")
+else ()
    set(OPENMP "${OPENMP}")
-endif()
+endif ()

-# syntax check only(mainly for pre-receive hook)
-if(CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
-    set(BUILDCMD_POST "${BUILDCMD_POST} -fsyntax-only")
-endif()
+# syntax check only (mainly for pre-receive hook)
+if (CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
+    set (BUILDCMD_POST "${BUILDCMD_POST} -fsyntax-only")
+endif ()


-if   (CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
-    set(Fortran_COMPILER_VERSION_MIN 9.1)
-elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "Intel")
-    set(Fortran_COMPILER_VERSION_MIN 19)
-elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "IntelLLVM")
-    set(Fortran_COMPILER_VERSION_MIN 19)
-elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "LLVMFlang")
-    set(Fortran_COMPILER_VERSION_MIN 19)
-else()
-    message(FATAL_ERROR "Compiler '${CMAKE_Fortran_COMPILER_ID}' not supported")
-endif()
-if(CMAKE_Fortran_COMPILER_VERSION VERSION_LESS Fortran_COMPILER_VERSION_MIN)
-    message(FATAL_ERROR "Version '${CMAKE_Fortran_COMPILER_VERSION}' of '${CMAKE_Fortran_COMPILER_ID}' is not supported")
-endif()
-
 list(APPEND CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake)
-include("Compiler-${CMAKE_Fortran_COMPILER_ID}")
+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 ()

-file(STRINGS "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/petsc/conf/petscvariables" PETSC_EXTERNAL_LIB REGEX "PETSC_EXTERNAL_LIB_BASIC = .*$?")
-string(REPLACE "PETSC_EXTERNAL_LIB_BASIC = " "" PETSC_EXTERNAL_LIB "${PETSC_EXTERNAL_LIB}")
-message("PETSC_EXTERNAL_LIB:\n${PETSC_EXTERNAL_LIB}\n")
+set (CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE} "${BUILDCMD_PRE} ${OPENMP_FLAGS} ${STANDARD_CHECK} ${OPTIMIZATION_FLAGS} ${COMPILE_FLAGS} ${PRECISION_FLAGS}")
+set (CMAKE_Fortran_LINK_EXECUTABLE           "${BUILDCMD_PRE} ${CMAKE_Fortran_COMPILER} ${OPENMP_FLAGS} ${OPTIMIZATION_FLAGS} ${LINKER_FLAGS}")

-file(STRINGS "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/petsc/conf/petscvariables" PETSC_INCLUDES REGEX "PETSC_FC_INCLUDES = .*$?")
-string(REPLACE "PETSC_FC_INCLUDES = " "" PETSC_INCLUDES "${PETSC_INCLUDES}")
-message("PETSC_INCLUDES:\n${PETSC_INCLUDES}\n")
+if (CMAKE_BUILD_TYPE STREQUAL "DEBUG")
+    set (CMAKE_Fortran_FLAGS_${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_${CMAKE_BUILD_TYPE} "${BUILDCMD_PRE} ${OPENMP_FLAGS} ${STANDARD_CHECK} ${OPTIMIZATION_FLAGS} ${COMPILE_FLAGS}")
-set(CMAKE_Fortran_LINK_EXECUTABLE           "${BUILDCMD_PRE} ${CMAKE_Fortran_COMPILER} ${OPENMP_FLAGS} ${OPTIMIZATION_FLAGS} ${LINKER_FLAGS}")
+set (CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE}   "${CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE}} ${PETSC_INCLUDES} ${BUILDCMD_POST}")
+set (CMAKE_Fortran_LINK_EXECUTABLE             "${CMAKE_Fortran_LINK_EXECUTABLE} <OBJECTS> -o <TARGET> <LINK_LIBRARIES> ${PETSC_EXTERNAL_LIB} -lz ${BUILDCMD_POST}")

-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")
+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)
--- a/110
+++ b/110
@ -1,21 +1,23 @@
-                    GNU AFFERO GENERAL PUBLIC LICENSE
-                       Version 3, 19 November 2007
+                    GNU GENERAL PUBLIC LICENSE
+                       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
-software and other kinds of works, specifically designed to ensure
-cooperation with the community in the case of network server software.
+  The GNU General Public License is a free, copyleft license for
+software and other kinds of works.

  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
-with two steps: (1) assert copyright on the software, and (2) offer
-you this License which gives you legal permission to copy, distribute
-and/or modify the software.
+  To protect your rights, we need to prevent others from denying you
+these rights or asking you to surrender the rights.  Therefore, you have
+certain responsibilities if you distribute copies of the software, or if
+you modify it: responsibilities to respect the freedom of others.

-  A secondary benefit of defending all users' freedom is that
-improvements made in alternate versions of the program, if they
-receive widespread use, become available for other developers to
-incorporate.  Many developers of free software are heartened and
-encouraged by the resulting cooperation.  However, in the case of
-software used on network servers, this result may fail to come about.
-The GNU General Public License permits making a modified version and
-letting the public access it on a server without ever releasing its
-source code to the public.
+  For example, if you distribute copies of such a program, whether
+gratis or for a fee, you must pass on to the recipients the same
+freedoms that you received.  You must make sure that they, too, receive
+or can get the source code.  And you must show them these terms so they
+know their rights.

-  The GNU Affero General Public License is designed specifically to
-ensure that, in such cases, the modified source code becomes available
-to the community.  It requires the operator of a network server to
-provide the source code of the modified version running there to the
-users of that server.  Therefore, public use of a modified version, on
-a publicly accessible server, gives the public access to the source
-code of the modified version.
+  Developers that use the GNU GPL protect your rights with two steps:
+(1) assert copyright on the software, and (2) offer you this License
+giving you legal permission to copy, distribute and/or modify it.

-  An older license, called the Affero General Public License and
-published by Affero, was designed to accomplish similar goals.  This is
-a different license, not a version of the Affero GPL, but Affero has
-released a new version of the Affero GPL which permits relicensing under
-this license.
+  For the developers' and authors' protection, the GPL clearly explains
+that there is no warranty for this free software.  For both users' and
+authors' sake, the GPL requires that modified versions be marked as
+changed, so that their problems will not be attributed erroneously to
+authors of previous versions.
+
+  Some devices are designed to deny users access to install or run
+modified versions of the software inside them, although the manufacturer
+can do so.  This is fundamentally incompatible with the aim of
+protecting users' freedom to change the software.  The systematic
+pattern of such abuse occurs in the area of products for individuals to
+use, which is precisely where it is most unacceptable.  Therefore, we
+have designed this version of the GPL to prohibit the practice for those
+products.  If such problems arise substantially in other domains, we
+stand ready to extend this provision to those domains in future versions
+of the GPL, as needed to protect the freedom of users.
+
+  Finally, every program is threatened constantly by software patents.
+States should not allow patents to restrict development and use of
+software on general-purpose computers, but in those that do, we wish to
+avoid the special danger that patents applied to a free program could
+make it effectively proprietary.  To prevent this, the GPL assures that
+patents cannot be used to render the program non-free.

  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.
-
-  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.
+  13. Use with the GNU Affero General Public License.

  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
-3 of the GNU General Public License.
+but the special requirements of the GNU Affero General Public License,
+section 13, concerning interaction through a network will apply to the
+combination as such.

  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
-will be similar in spirit to the present version, but may differ in detail to
+the GNU General Public License from time to time.  Such new versions will
+be similar in spirit to the present version, but may differ in detail to
 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.

--- a/DAMASK_prerequisites.sh
+++ b/DAMASK_prerequisites.sh
@ -0,0 +1,120 @@
+#!/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 matplotlib yaml h5py;do
+  thirdLevel $module
+  $DEFAULT_PYTHON -c "import $module; \
+                      print('Version: {}'.format($module.__version__)); \
+                      print('Location: {}'.format($module.__file__))"
+done
+thirdLevel vtk
+$DEFAULT_PYTHON -c "import vtk; \
+                    print('Version: {}'.format(vtk.vtkVersion.GetVTKVersion())); \
+                    print('Location: {}'.format(vtk.__file__))"
+
+firstLevel "GNU Compiler Collection"
+for executable in gcc g++ gfortran ;do
+  getDetails $executable '--version'
+done
+
+firstLevel "Intel Compiler Suite"
+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
+
--- a/14
+++ b/14
@ -1,14 +1,14 @@
-Copyright 2011-2024 Max-Planck-Institut für Eisenforschung GmbH
+Copyright 2011-2021 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
-published by the Free Software Foundation, either version 3 of the
-License, or (at your option) any later version.
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation, either version 3 of the License, or
+(at your option) any later version.

 This program is distributed in the hope that it will be useful,
 but WITHOUT ANY WARRANTY; without even the implied warranty of
 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-GNU 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
-along with this program.  If not, see <https://www.gnu.org/licenses/>.
+You should have received a copy of the GNU General Public License
+along with this program. If not, see <http://www.gnu.org/licenses/>.
--- a/15
+++ b/15
@ -9,18 +9,15 @@ all: grid mesh

 .PHONY: grid
 grid:
-	@cmake -B build/grid -DDAMASK_SOLVER=grid -DCMAKE_INSTALL_PREFIX=${PWD} -DCMAKE_BUILD_TYPE=${BUILD_TYPE} -DBUILDCMD_POST=${BUILDCMD_POST} -DBUILDCMD_PRE=${BUILDCMD_PRE} -DOPTIMIZATION=${OPTIMIZATION} -DOPENMP=${OPENMP}
-	@cmake --build build/grid --parallel --target install
+	@cmake -B build/grid -DDAMASK_SOLVER=GRID -DCMAKE_INSTALL_PREFIX=${PWD} -DCMAKE_BUILD_TYPE=${BUILD_TYPE} -DBUILDCMD_POST=${BUILDCMD_POST} -DBUILDCMD_PRE=${BUILDCMD_PRE} -DOPTIMIZATION=${OPTIMIZATION} -DOPENMP=${OPENMP}
+	@cmake --build build/grid --parallel
+	@cmake --install build/grid

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

 .PHONY: clean
 clean:
--- a/2
+++ b/2
@ -1 +1 @@
-Subproject commit 63bc14bfd7dee73978615cfd939bad69c50cca3a
+Subproject commit 23eac08c9f9638f8dae76710095222d00f948eec
--- a/13
+++ b/13
@ -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
--- a/README.md
+++ b/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  
--- a/2
+++ b/2
@ -1 +1 @@
-3.0.0-beta.45
+v3.0.0-alpha3
--- a/cmake/Compiler-GNU.cmake
+++ b/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")
-  set (OPTIMIZATION_FLAGS "-Og")
-elseif (OPTIMIZATION STREQUAL "OFF")
+if (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 "${COMPILE_FLAGS} -ffree-line-length-none")
-# PETSc macros are long, line length is enforced in pre-receive hook
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -ffree-line-length-132")
+# restrict line length to the standard 132 characters (lattice.f90 require more characters)

 set (COMPILE_FLAGS "${COMPILE_FLAGS} -fimplicit-none")
 # assume "implicit none" even if not present in source
@ -97,11 +104,12 @@ set (COMPILE_FLAGS "${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

@ -115,9 +123,6 @@ set (DEBUG_FLAGS "${DEBUG_FLAGS} -ffpe-trap=invalid,zero,overflow")
 set (DEBUG_FLAGS "${DEBUG_FLAGS} -g")
 # Generate symbolic debugging information in the object file

-set (DEBUG_FLAGS "${DEBUG_FLAGS} -Og")
-# Optimize debugging experience
-
 set (DEBUG_FLAGS "${DEBUG_FLAGS} -fbacktrace")
 set (DEBUG_FLAGS "${DEBUG_FLAGS} -fdump-core")
 set (DEBUG_FLAGS "${DEBUG_FLAGS} -fcheck=all")
@ -126,10 +131,14 @@ set (DEBUG_FLAGS "${DEBUG_FLAGS} -fcheck=all")
 set (DEBUG_FLAGS "${DEBUG_FLAGS} -fstack-protector-all")
 # Inserts a guard variable onto the stack frame for all functions

-set (DEBUG_FLAGS "${DEBUG_FLAGS} -finit-real=snan -finit-integer=-2147483648")
-# "strange" values to simplify debugging
-
 set (DEBUG_FLAGS "${DEBUG_FLAGS} -fsanitize=undefined")
 # detect undefined behavior
 # Additional options
 # -fsanitize=address,leak,thread
+
+#------------------------------------------------------------------------------------------------
+#  precision settings
+set (PRECISION_FLAGS "${PRECISION_FLAGS} -fdefault-real-8")
+# set precision to 8 bytes for standard real (=8 for pReal). Will set size of double to 16 bytes as long as -fdefault-double-8 is not set
+set (PRECISION_FLAGS "${PRECISION_FLAGS} -fdefault-double-8")
+# set precision to 8 bytes for double real, would be 16 bytes if -fdefault-real-8 is used
--- a/cmake/Compiler-Intel.cmake
+++ b/cmake/Compiler-Intel.cmake
@ -1,16 +1,20 @@
 ###################################################################################################
 # 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 ()

@ -22,15 +26,16 @@ set (LINKER_FLAGS   "${LINKER_FLAGS} -shared-intel")

 #------------------------------------------------------------------------------------------------
 # 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 "${COMPILE_FLAGS} -no-ftz")
-# disable flush underflow to zero, will be set if -O[1,2,3]
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -ftz")
+# 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 "${DEBUG_FLAGS} -fpe-all=0 -ftz")
-#   ... capture all floating-point exceptions, need to overwrite -no-ftz
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -ftrapuv")
+#   ... initializes stack local variables to an unusual value to aid error detection
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all=0")
+#   ... capture all floating-point exceptions, sets -ftz automatically

 # 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 "${PRECISION_FLAGS} -real-size 64")
+# set precision for standard real to 32 | 64 | 128 (= 4 | 8 | 16 bytes, type pReal is always 8 bytes)
--- a/cmake/Compiler-IntelLLVM.cmake
+++ b/cmake/Compiler-IntelLLVM.cmake
@ -1,117 +0,0 @@
-###################################################################################################
-# IntelLLVM Compiler
-###################################################################################################
-if (OPENMP)
-  set (OPENMP_FLAGS "-fiopenmp")
-endif ()
-
-if (OPTIMIZATION STREQUAL "OFF" OR OPTIMIZATION STREQUAL "DEBUG")
-  set (OPTIMIZATION_FLAGS    "-O0")
-elseif (OPTIMIZATION STREQUAL "DEFENSIVE")
-  set (OPTIMIZATION_FLAGS    "-O2")
-elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
-  #set (OPTIMIZATION_FLAGS    "-ipo -O3 -fp-model fast=2 -xHost") # ifx 2022.0 has problems with YAML types and IPO
-  set (OPTIMIZATION_FLAGS    "-O3 -fp-model fast=2 -xHost")
-endif ()
-
-# -assume std_mod_proc_name (included in -standard-semantics) causes problems if other modules
-# (PETSc, HDF5) are not compiled with this option (https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/62172)
-set (STANDARD_CHECK "-stand f18 -assume nostd_mod_proc_name")
-set (LINKER_FLAGS   "${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:
--- a/cmake/Compiler-LLVMFlang.cmake
+++ b/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 "${COMPILE_FLAGS} -cpp") # preprocessor, needed for CMake < 3.18
--- a/cmake/Compiler-PGI.cmake
+++ b/cmake/Compiler-PGI.cmake
@ -0,0 +1,52 @@
+###################################################################################################
+# PGI Compiler
+###################################################################################################
+
+if (OPENMP)
+  set (OPENMP_FLAGS "-mp")
+else ()
+  set (OPENMP_FLAGS "-nomp")
+endif ()
+
+
+if (OPTIMIZATION STREQUAL "OFF")
+  set (OPTIMIZATION_FLAGS "-O0"       )
+elseif (OPTIMIZATION STREQUAL "DEFENSIVE")
+  set (OPTIMIZATION_FLAGS "-O2 -fast")
+elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
+  set (OPTIMIZATION_FLAGS "-O4 -fast -Mvect=sse")
+endif ()
+
+set (STANDARD_CHECK "-Mallocatable=03 -Mstandard")
+
+#------------------------------------------------------------------------------------------------
+# Fine tuning compilation options
+set (COMPILE_FLAGS "${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
--- a/env/CONFIG
+++ b/env/CONFIG
@ -0,0 +1,5 @@
+# "set"-syntax needed only for tcsh (but works with bash and zsh)
+set OMP_NUM_THREADS  = 4
+
+set MSC_ROOT         = /opt/msc
+set MSC_VERSION      = 2020
--- a/env/DAMASK.sh
+++ b/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$OMP_NUM_THREADS" == "x" ] && OMP_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 $PETSC_ARCH"
-  [ "x$OMP_NUM_THREADS" == "x" ] && export OMP_NUM_THREADS=4
+  echo -n "MSC.Marc/Mentat    "
+  [ -d $MSC_ROOT ] && echo $MSC_ROOT || blink $MSC_ROOT
+  echo
  echo "Multithreading     OMP_NUM_THREADS=$OMP_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*$(ulimit -s) )); \
           print('{:.4g} {}'.format(size / (1 << ((int(math.log(size,2) / 10) if size else 0) * 10)), \
@ -76,6 +86,9 @@ if [ ! -z "$PS1" ]; then
  echo
 fi

+export OMP_NUM_THREADS
+export MSC_ROOT
+export MSC_VERSION
 export DAMASK_ROOT
 export PYTHONPATH=$DAMASK_ROOT/python:$PYTHONPATH

--- a/env/DAMASK.zsh
+++ b/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$OMP_NUM_THREADS" == "x" ]] && OMP_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 $PETSC_ARCH"
-  [[ "x$OMP_NUM_THREADS" == "x" ]] && export OMP_NUM_THREADS=4
+  [[ "x$PETSC_ARCH" == "x" ]] \
+  || echo "PETSc architecture $PETSC_ARCH"
+  echo -n "MSC.Marc/Mentat    "
+  [ -d $MSC_ROOT ] && echo $MSC_ROOT || blink $MSC_ROOT
+  echo
  echo "Multithreading     OMP_NUM_THREADS=$OMP_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*$(ulimit -s) )); \
           print('{:.4g} {}'.format(size / (1 << ((int(math.log(size,2) / 10) if size else 0) * 10)), \
@ -66,6 +80,9 @@ if [ ! -z "$PS1" ]; then
  echo
 fi

+export OMP_NUM_THREADS
+export MSC_ROOT
+export MSC_VERSION
 export DAMASK_ROOT
 export PYTHONPATH=$DAMASK_ROOT/python:$PYTHONPATH

--- a/examples/.gitignore
+++ b/examples/.gitignore
@ -1,3 +1,4 @@
+*.C_ref
 *.hdf5
 *.xdmf
 *.sta
--- a/examples/Marc/material.yaml
+++ b/examples/Marc/material.yaml
@ -9,418 +9,23 @@ phase:
    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}
+      elastic: {type: Hooke, C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9}
      plastic:
        type: phenopowerlaw
        N_sl: [12]
-        a_sl: [2.25]
+        a_sl: 2.25
        atol_xi: 1.0
-        dot_gamma_0_sl: [0.001]
-        h_0_sl-sl: [75.e+6]
-        h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
-        n_sl: [20]
+        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]
-        xi_0_sl: [31.e+6]
-        xi_inf_sl: [63.e+6]
+        xi_0_sl: [31e6]
+        xi_inf_sl: [63e6]

 material:
-  - constituents:
-      - O: [0.31638628373524325, 0.4606971763404367, -0.25136671882289513, 0.7902357900300152]
-        phase: Aluminum
+  - homogenization: SX
+    constituents:
+      - 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
-    homogenization: SX
-  - constituents:
-      - O: [0.18741690177717063, -0.959586229086916, -0.01605960190298382, -0.2093114021302156]
-        phase: Aluminum
-        v: 1.0
-    homogenization: SX
-  - constituents:
-      - O: [0.6141655879532604, 0.44351951295059505, 0.35530824864623534, 0.5475829806066271]
-        phase: Aluminum
-        v: 1.0
-    homogenization: SX
-  - constituents:
-      - O: [0.2814752417920179, 0.7638077896809081, -0.5255180392616715, 0.24738661865884956]
-        phase: Aluminum
-        v: 1.0
-    homogenization: SX
-  - constituents:
-      - O: [0.16603578951305883, -0.6913575628365758, -0.6767106315334661, -0.1911009107226411]
-        phase: Aluminum
-        v: 1.0
-    homogenization: SX
-  - constituents:
-      - O: [0.7317089905438434, -0.4610621713555634, -0.01149547471101715, -0.5018879171322728]
-        phase: Aluminum
-        v: 1.0
-    homogenization: SX
-  - constituents:
-      - O: [0.12911750380868442, -0.775968622433847, -0.5524437669202766, -0.27569412688569794]
-        phase: Aluminum
-        v: 1.0
-    homogenization: SX
-  - constituents:
-      - O: [0.18347252569039887, -0.3000323311682173, -0.9120086722006003, -0.21108911483411225]
-        phase: Aluminum
-        v: 1.0
-    homogenization: SX
-  - constituents:
-      - O: [0.2453327661435727, -0.041601186144862225, -0.967732952958631, 0.039675016391321906]
-        phase: Aluminum
-        v: 1.0
-    homogenization: SX
-  - constituents:
-      - O: [0.9885220121542625, 0.08409037295425872, -0.06115390693360882, -0.1096049284004023]
-        phase: Aluminum
-        v: 1.0
-    homogenization: SX
-  - constituents:
-      - O: [0.3506668690363713, 0.8300197131399097, 0.3314704911076744, -0.2796915019878287]
-        phase: Aluminum
-        v: 1.0
-    homogenization: SX
-  - constituents:
-      - O: [0.43424700094705143, -0.6863040633023977, -0.3990882505417852, -0.4256111407642043]
-        phase: Aluminum
-        v: 1.0
-    homogenization: SX
-  - constituents:
-      - O: [0.09516090822469872, -0.09694359326006573, 0.7244026181255996, -0.6758603318174947]
-        phase: Aluminum
-        v: 1.0
-    homogenization: SX
-  - constituents:
-      - O: [0.6299976256081414, -0.6188326478138776, 0.4105304204739873, 0.22718697056217957]
-        phase: Aluminum
-        v: 1.0
-    homogenization: SX
-  - constituents:
-      - O: [0.1624065072613073, -0.6001819140771016, 0.5096769212668724, -0.5946723739521216]
-        phase: Aluminum
-        v: 1.0
-    homogenization: SX
+        O: [0.9330127018922194, 0.25, 0.06698729810778066, 0.25]
--- a/examples/Marc/r-value_texture.dat
+++ b/examples/Marc/r-value_texture.dat
@ -1,5 +1,5 @@
-title               R-Wert
-$....MARC input file produced by Marc Mentat 2021.2 (64bit)
+title               r-value
+$....MARC input file produced by Marc Mentat 2019 (64bit)
 $...................................
 $....input file using extended precision
 extended
@ -7,14 +7,14 @@ $...................................
 sizing                                 0        80       165         0
 alloc                       25
 elements                     7
-version                     15         1         0         1
+version                     14         1         0         1
 table                        0         0         2         1         1         0         0         1
 processor                    1         1         1         0
 $no list
-large stra                   2         1         0         0         0         0         0         0
+large stra                   2         1         0         0         0         0         0
 all points
 no echo                      1         2         3         4
-state vars                   2
+state vars                   3
 end
 $...................
 solver
@ -269,6 +269,8 @@ coordinates
       163 3.999999999999999+1 9.999999999999996+0-5.000000000000000-1
       164 3.999999999999999+1 9.999999999999996+0 0.000000000000000+0
       165 3.999999999999999+1 9.999999999999996+0 5.000000000000000-1
+define              element             set                 Material_Nummer_elements
+           1          to          80
 define              node                set                 unten_y_nodes
           2           5           8          11          14
 define              node                set                 oben_y_nodes
@ -281,166 +283,8 @@ define              node                set                 unten_z_nodes
           7          to           9
 define              node                set                 oben_z_nodes
         157          to         159
-define              element             set                 material0_elements
-           1
-define              element             set                 material1_elements
-           2
-define              element             set                 material2_elements
-           3
-define              element             set                 material3_elements
-           4
-define              element             set                 material4_elements
-           5
-define              element             set                 material5_elements
-           6
-define              element             set                 material6_elements
-           7
-define              element             set                 material7_elements
-           8
-define              element             set                 material8_elements
-           9
-define              element             set                 material9_elements
-          10
-define              element             set                 material10_elements
-          11
-define              element             set                 material11_elements
-          12
-define              element             set                 material12_elements
-          13
-define              element             set                 material13_elements
-          14
-define              element             set                 material14_elements
-          15
-define              element             set                 material15_elements
-          16
-define              element             set                 material16_elements
-          17
-define              element             set                 material17_elements
-          18
-define              element             set                 material18_elements
-          19
-define              element             set                 material19_elements
-          20
-define              element             set                 material20_elements
-          21
-define              element             set                 material21_elements
-          22
-define              element             set                 material22_elements
-          23
-define              element             set                 material23_elements
-          24
-define              element             set                 material24_elements
-          25
-define              element             set                 material25_elements
-          26
-define              element             set                 material26_elements
-          27
-define              element             set                 material27_elements
-          28
-define              element             set                 material28_elements
-          29
-define              element             set                 material29_elements
-          30
-define              element             set                 material30_elements
-          31
-define              element             set                 material31_elements
-          32
-define              element             set                 material32_elements
-          33
-define              element             set                 material33_elements
-          34
-define              element             set                 material34_elements
-          35
-define              element             set                 material35_elements
-          36
-define              element             set                 material36_elements
-          37
-define              element             set                 material37_elements
-          38
-define              element             set                 material38_elements
-          39
-define              element             set                 material39_elements
-          40
-define              element             set                 material40_elements
-          41
-define              element             set                 material41_elements
-          42
-define              element             set                 material42_elements
-          43
-define              element             set                 material43_elements
-          44
-define              element             set                 material44_elements
-          45
-define              element             set                 material45_elements
-          46
-define              element             set                 material46_elements
-          47
-define              element             set                 material47_elements
-          48
-define              element             set                 material48_elements
-          49
-define              element             set                 material49_elements
-          50
-define              element             set                 material50_elements
-          51
-define              element             set                 material51_elements
-          52
-define              element             set                 material52_elements
-          53
-define              element             set                 material53_elements
-          54
-define              element             set                 material54_elements
-          55
-define              element             set                 material55_elements
-          56
-define              element             set                 material56_elements
-          57
-define              element             set                 material57_elements
-          58
-define              element             set                 material58_elements
-          59
-define              element             set                 material59_elements
-          60
-define              element             set                 material60_elements
-          61
-define              element             set                 material61_elements
-          62
-define              element             set                 material62_elements
-          63
-define              element             set                 material63_elements
-          64
-define              element             set                 material64_elements
-          65
-define              element             set                 material65_elements
-          66
-define              element             set                 material66_elements
-          67
-define              element             set                 material67_elements
-          68
-define              element             set                 material68_elements
-          69
-define              element             set                 material69_elements
-          70
-define              element             set                 material70_elements
-          71
-define              element             set                 material71_elements
-          72
-define              element             set                 material72_elements
-          73
-define              element             set                 material73_elements
-          74
-define              element             set                 material74_elements
-          75
-define              element             set                 material75_elements
-          76
-define              element             set                 material76_elements
-          77
-define              element             set                 material77_elements
-          78
-define              element             set                 material78_elements
-          79
-define              element             set                 material79_elements
-          80
+define              element             set                 texture_elements
+           1          to          80
 hypoelastic

         1         0         1         0         1TKS                              0
@ -452,13 +296,13 @@ mat color
         1         1       230         0         0
 table               weg_x
         1         1         0         0         2
-         1         2         2         0         0         2         0         0         2         0         0         2         0         0         0         0
+         1         2         2         0         0         2         0         0         2         0         0         2
 0.000000000000000+0 0.000000000000000+0
 2.000000000000000+2 1.600000000000000+1
 geometry
         0         0         2
         1         9         1       230         0         0
-r-wert-probe
+r-value-sample
 0.000000000000000+0 0.000000000000000+0 0.000000000000000+0 0.000000000000000+0 0.000000000000000+0 0.000000000000000+0 0.000000000000000+0

 usdata                       1
@ -502,655 +346,28 @@ unten_fest_nodes
 oben_ziehen_nodes
 initial state

-         2         6         1         0         0         0material0
- 0.000000000000000+0
-         0
-         1
-material0_elements
-initial state
-
-         2         6         1         0         0         0material1
+         2         6         1         0         0         0Material_Nummer
 1.000000000000000+0
         0
         1
-material1_elements
+Material_Nummer_elements
 initial state

-         2         6         1         0         0         0material2
- 2.000000000000000+0
+         3         6         1         0         0         0texture
+ 1.000000000000000+0
         0
         1
-material2_elements
-initial state
-
-         2         6         1         0         0         0material3
- 3.000000000000000+0
-         0
-         1
-material3_elements
-initial state
-
-         2         6         1         0         0         0material4
- 4.000000000000000+0
-         0
-         1
-material4_elements
-initial state
-
-         2         6         1         0         0         0material5
- 5.000000000000000+0
-         0
-         1
-material5_elements
-initial state
-
-         2         6         1         0         0         0material6
- 6.000000000000000+0
-         0
-         1
-material6_elements
-initial state
-
-         2         6         1         0         0         0material7
- 7.000000000000000+0
-         0
-         1
-material7_elements
-initial state
-
-         2         6         1         0         0         0material8
- 8.000000000000000+0
-         0
-         1
-material8_elements
-initial state
-
-         2         6         1         0         0         0material9
- 9.000000000000000+0
-         0
-         1
-material9_elements
-initial state
-
-         2         6         1         0         0         0material10
- 10.000000000000000+0
-         0
-         1
-material10_elements
-initial state
-
-         2         6         1         0         0         0material11
- 11.000000000000000+0
-         0
-         1
-material11_elements
-initial state
-
-         2         6         1         0         0         0material12
- 12.000000000000000+0
-         0
-         1
-material12_elements
-initial state
-
-         2         6         1         0         0         0material13
- 13.000000000000000+0
-         0
-         1
-material13_elements
-initial state
-
-         2         6         1         0         0         0material14
- 14.000000000000000+0
-         0
-         1
-material14_elements
-initial state
-
-         2         6         1         0         0         0material15
- 15.000000000000000+0
-         0
-         1
-material15_elements
-initial state
-
-         2         6         1         0         0         0material16
- 16.000000000000000+0
-         0
-         1
-material16_elements
-initial state
-
-         2         6         1         0         0         0material17
- 17.000000000000000+0
-         0
-         1
-material17_elements
-initial state
-
-         2         6         1         0         0         0material18
- 18.000000000000000+0
-         0
-         1
-material18_elements
-initial state
-
-         2         6         1         0         0         0material19
- 19.000000000000000+0
-         0
-         1
-material19_elements
-initial state
-
-         2         6         1         0         0         0material20
- 20.000000000000000+0
-         0
-         1
-material20_elements
-initial state
-
-         2         6         1         0         0         0material21
- 21.000000000000000+0
-         0
-         1
-material21_elements
-initial state
-
-         2         6         1         0         0         0material22
- 22.000000000000000+0
-         0
-         1
-material22_elements
-initial state
-
-         2         6         1         0         0         0material23
- 23.000000000000000+0
-         0
-         1
-material23_elements
-initial state
-
-         2         6         1         0         0         0material24
- 24.000000000000000+0
-         0
-         1
-material24_elements
-initial state
-
-         2         6         1         0         0         0material25
- 25.000000000000000+0
-         0
-         1
-material25_elements
-initial state
-
-         2         6         1         0         0         0material26
- 26.000000000000000+0
-         0
-         1
-material26_elements
-initial state
-
-         2         6         1         0         0         0material27
- 27.000000000000000+0
-         0
-         1
-material27_elements
-initial state
-
-         2         6         1         0         0         0material28
- 28.000000000000000+0
-         0
-         1
-material28_elements
-initial state
-
-         2         6         1         0         0         0material29
- 29.000000000000000+0
-         0
-         1
-material29_elements
-initial state
-
-         2         6         1         0         0         0material30
- 30.000000000000000+0
-         0
-         1
-material30_elements
-initial state
-
-         2         6         1         0         0         0material31
- 31.000000000000000+0
-         0
-         1
-material31_elements
-initial state
-
-         2         6         1         0         0         0material32
- 32.000000000000000+0
-         0
-         1
-material32_elements
-initial state
-
-         2         6         1         0         0         0material33
- 33.000000000000000+0
-         0
-         1
-material33_elements
-initial state
-
-         2         6         1         0         0         0material34
- 34.000000000000000+0
-         0
-         1
-material34_elements
-initial state
-
-         2         6         1         0         0         0material35
- 35.000000000000000+0
-         0
-         1
-material35_elements
-initial state
-
-         2         6         1         0         0         0material36
- 36.000000000000000+0
-         0
-         1
-material36_elements
-initial state
-
-         2         6         1         0         0         0material37
- 37.000000000000000+0
-         0
-         1
-material37_elements
-initial state
-
-         2         6         1         0         0         0material38
- 38.000000000000000+0
-         0
-         1
-material38_elements
-initial state
-
-         2         6         1         0         0         0material39
- 39.000000000000000+0
-         0
-         1
-material39_elements
-initial state
-
-         2         6         1         0         0         0material40
- 40.000000000000000+0
-         0
-         1
-material40_elements
-initial state
-
-         2         6         1         0         0         0material41
- 41.000000000000000+0
-         0
-         1
-material41_elements
-initial state
-
-         2         6         1         0         0         0material42
- 42.000000000000000+0
-         0
-         1
-material42_elements
-initial state
-
-         2         6         1         0         0         0material43
- 43.000000000000000+0
-         0
-         1
-material43_elements
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-
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- 79.000000000000000+0
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-loadcase            R-Wert
-        83
-material0
-material1
-material2
-material3
-material4
-material5
-material6
-material7
-material8
-material9
-material10
-material11
-material12
-material13
-material14
-material15
-material16
-material17
-material18
-material19
-material20
-material21
-material22
-material23
-material24
-material25
-material26
-material27
-material28
-material29
-material30
-material31
-material32
-material33
-material34
-material35
-material36
-material37
-material38
-material39
-material40
-material41
-material42
-material43
-material44
-material45
-material46
-material47
-material48
-material49
-material50
-material51
-material52
-material53
-material54
-material55
-material56
-material57
-material58
-material59
-material60
-material61
-material62
-material63
-material64
-material65
-material66
-material67
-material68
-material69
-material70
-material71
-material72
-material73
-material74
-material75
-material76
-material77
-material78
-material79
+texture_elements
+loadcase            r-value
+         5
+Material_Nummer
+texture
 unten_z
 unten_y
 unten_fest
 no print
 post
-         3        16        17         0         0        19        20         0         1         0         0         0         0         0         0         0
-        17         0
-       301         0
-       311         0
+         6        16        17         0         0        19        20         0         1         0         0         0         0         0         0         0
 parameters
 1.000000000000000+0 1.000000000000000+9 1.000000000000000+2 1.000000000000000+6 2.500000000000000-1 5.000000000000000-1 1.500000000000000+0-5.000000000000000-1
 8.625000000000000+0 2.000000000000000+1 1.000000000000000-4 1.000000000000000-6 1.000000000000000+0 1.000000000000000-4
@ -1160,9 +377,9 @@ parameters
 3.000000000000000+0 4.000000000000000-1
 end option
 $...................
-$....start of loadcase Ziehen
-title               Ziehen
-loadcase            Ziehen
+$....start of loadcase Tensile
+title               Tensile
+loadcase            Tensile
         6
 unten_z
 unten_y
@ -1185,5 +402,5 @@ auto load
 time step
 2.000000000000000+0
 continue
-$....end of loadcase Ziehen
+$....end of loadcase Tensile
 $...................
--- a/examples/config/Kinematics_Thermal_Expansion.config
+++ b/examples/config/Kinematics_Thermal_Expansion.config
@ -0,0 +1,2 @@
+(kinematics) thermal_expansion
+thermal_expansion11         0.0000231
--- a/examples/config/Phase_DisloUCLA_Tungsten.config
+++ b/examples/config/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
--- a/examples/config/Phase_Dislotwin_TWIP-Steel-FeMnC.yaml
+++ b/examples/config/Phase_Dislotwin_TWIP-Steel-FeMnC.yaml
@ -0,0 +1,41 @@
+TWIP_Steel_FeMnC:
+  lattice: cF
+  mechanical:
+    elastic: {type: hooke, C_11: 175.0e9, C_12: 115.0e9, C_44: 135.0e9}
+    plastic:
+      type: dislotwin
+      output: [rho_mob, rho_dip, gamma_sl, Lambda_sl, tau_pass, f_tw, Lambda_tw, tau_hat_tw, f_tr]
+      D: 2.0e-5
+      N_sl: [12]
+      b_sl: [2.56e-10]
+      rho_mob_0: [1.0e12]
+      rho_dip_0: [1.0]
+      v_0: [1.0e4]
+      Q_s: [3.7e-19]
+      p_sl: [1.0]
+      q_sl: [1.0]
+      tau_0: [1.5e8]
+      i_sl: [10.0]                 # Adj. parameter controlling dislocation mean free path
+      D_0: 4.0e-5                  # Vacancy diffusion prefactor  / m^2/s
+      D_a: 1.0                     # minimum dipole distance / b
+      Q_cl: 4.5e-19                # Activation energy for climb / J
+      h_sl_sl: [0.122, 0.122, 0.625, 0.07, 0.137, 0.122]  # Interaction coefficients (Kubin et al. 2008)
+# shear band parameters
+      xi_sb: 180.0e6
+      Q_sb: 3.7e-19
+      p_sb: 1.0
+      q_sb: 1.0
+      v_sb: 0.0                    # set to 0, to turn it off
+# twinning parameters
+      N_tw: [12]
+      b_tw: [1.47e-10]             # Burgers vector length of twin system / b
+      t_tw: [5.0e-8]               # Twin stack mean thickness / m
+      L_tw: 442.0                  # Length of twin nuclei / b
+      x_c_tw: 1.0e-9               # critical distance for formation of twin nucleus / m
+      V_cs:  1.67e-29              # cross slip volume / m^3
+      p_tw: [10.0]                 # r-exponent in twin formation probability
+      i_tw: 1.0                    # Adj. parameter controlling twin mean free path
+      h_sl_tw: [0.0, 1.0, 1.0]     # dislocation-twin interaction coefficients
+      h_tw_tw: [0.0, 1.0]          # twin-twin interaction coefficients
+      Gamma_sf_0K: -0.0396         # stacking fault energy / J/m^2 at zero K; TWIP steel: -0.0526; Cu: -0.0396
+      dGamma_sf_dT: 0.0002         # temperature dependence / J/(m^2 K) of stacking fault energy
--- a/examples/config/Phase_Dislotwin_Tungsten.yaml
+++ b/examples/config/Phase_Dislotwin_Tungsten.yaml
@ -0,0 +1,21 @@
+Tungsten:
+  lattice: cI
+  mechanical:
+    elastic: {type: hooke, C_11: 523.0e9, C_12: 202.0e9, C_44: 161.0e9} # Marinica et al. Journal of Physics: Condensed Matter(2013)
+    plastic:
+      type: dislotwin
+      D: 2.0e-5              # Average grain size / m
+      N_sl: [12]
+      b_sl: [2.72e-10]       # Burgers vector length of slip families / m
+      rho_mob_0: [1.0e12]
+      rho_dip_0: [1.0]
+      v_0: [1.0e4]           # Initial glide velocity / m/s
+      Q_s: [2.725e-19]       # Activation energy for dislocation glide / J
+      p_sl: [0.78]           # p-exponent in glide velocity
+      q_sl: [1.58]           # q-exponent in glide velocity
+      tau_0: [1.5e8]         # solid solution strength / Pa
+      i_sl: [10.0]           # Adj. parameter controlling dislocation mean free path
+      D_0: 4.0e-5            # Vacancy diffusion prefactor / m^2/s
+      D_a: 1.0               # minimum dipole distance / b
+      Q_cl: 4.5e-19          # Activation energy for climb / J
+      h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
--- a/examples/config/Phase_Isotropic_AluminumIsotropic.yaml
+++ b/examples/config/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:
+  lattice: aP
+  mechanical:
+    output: [F, P, F_e, F_p, L_p]
+    elastic: {type: hooke, C_11: 110.9e9, C_12: 58.34e9}
+    plastic:
+      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
--- a/examples/config/Phase_Isotropic_FreeSurface.yaml
+++ b/examples/config/Phase_Isotropic_FreeSurface.yaml
@ -0,0 +1,16 @@
+FreeSurface:
+  lattice: aP
+  mechanical:
+    output: [F, P, F_e, F_p, L_p]
+    elastic: {type: hooke, C_11: 1e8, C_12: 1e6}
+    plastic:
+      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
--- a/examples/config/Phase_Nonlocal_Aluminum.config
+++ b/examples/config/Phase_Nonlocal_Aluminum.config
@ -0,0 +1,63 @@
+[Aluminum]
+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
+
+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
--- a/examples/config/Phase_Nonlocal_Nickel.config
+++ b/examples/config/Phase_Nonlocal_Nickel.config
@ -0,0 +1,62 @@
+[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
+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
--- a/examples/config/Phase_Phenopowerlaw_Aluminum.yaml
+++ b/examples/config/Phase_Phenopowerlaw_Aluminum.yaml
@ -0,0 +1,16 @@
+Aluminum:
+  lattice: cF
+  mechanical:
+    output: [F, P, F_e, F_p, L_p, O]
+    elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
+    plastic:
+      N_sl: [12]
+      a_sl: 2.25
+      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, gamma_sl]
+      type: phenopowerlaw
+      xi_0_sl: [31e6]
+      xi_inf_sl: [63e6]
--- a/examples/config/Phase_Phenopowerlaw_BCC-Ferrite.yaml
+++ b/examples/config/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:
+  lattice: cI
+  mechanical:
+    elastic: {C_11: 233.3e9, C_12: 135.5e9, C_44: 118.0e9, type: hooke}
+    plastic:
+      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]
--- a/examples/config/Phase_Phenopowerlaw_BCC-Martensite.yaml
+++ b/examples/config/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:
+  lattice: cI
+  mechanical:
+    elastic: {C_11: 417.4e9, C_12: 242.4e9, C_44: 211.1e9, type: hooke}
+    plastic:
+      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]
--- a/examples/config/Phase_Phenopowerlaw_Magnesium.yaml
+++ b/examples/config/Phase_Phenopowerlaw_Magnesium.yaml
@ -0,0 +1,28 @@
+# Tromans 2011, Elastic Anisotropy of HCP Metal Crystals and Polycrystals
+Magnesium:
+  lattice: hP
+  c/a: 1.62350
+  mechanical:
+    output: [F, P, F_e, F_p, L_p, O]
+    elastic: {C_11: 59.3e9, C_12: 25.7e9, C_13: 21.4e9, C_33: 61.5e9, C_44: 16.4e9, type: hooke}
+    plastic:
+      N_sl: [3, 3, 0, 6, 0, 6]
+      N_tw: [6, 0, 0, 6]
+      h_0_tw_tw: 50.0e6
+      h_0_sl_sl: 500.0e6
+      h_0_tw_sl: 150.0e6
+      h_sl_sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
+      h_tw_tw: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
+      h_sl_tw: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
+      h_tw_sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
+      output: [xi_sl, xi_tw]
+      type: phenopowerlaw
+      xi_0_sl: [10.0e6, 55.0e6, 0, 60.0e6, 0.0, 60.0e6]
+      xi_inf_sl: [40.0e6, 135.0e6, 0, 150.0e6, 0.0, 150.0e6]
+      xi_0_tw: [40e6, 0.0, 0.0, 60.0e6]
+      a_sl: 2.25
+      dot_gamma_0_sl: 0.001
+      dot_gamma_0_tw: 0.001
+      n_sl: 20
+      n_tw: 20
+      f_sat_sl_tw: 10.0
--- a/examples/config/Phase_Phenopowerlaw_cpTi.yaml
+++ b/examples/config/Phase_Phenopowerlaw_cpTi.yaml
@ -0,0 +1,20 @@
+# M. Levy, Handbook of Elastic Properties of Solids, Liquids, and Gases (2001)
+# 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
+# Better use values from L. Wang, Z. Zheng, H. Phukan, P. Kenesei, J.-S. Park, J. Lind, R.M. Suter, T.R. Bieler, Direct measurement of critical resolved shear stress of prismatic and basal slip in polycrystalline Ti using high energy X-ray diffraction microscopy, Acta Mater 2017
+cpTi:
+  lattice: hP
+  c/a: 1.587
+  mechanical:
+    output: [F, P, F_e, F_p, L_p, O]
+    elastic: {C_11: 160.0e9, C_12: 90.0e9, C_13: 66.0e9, C_33: 181.7e9, C_44: 46.5e9, type: hooke}
+    plastic:
+      N_sl: [3, 3, 0, 6, 12]
+      a_sl: 2.0
+      dot_gamma_0_sl: 0.001
+      h_0_sl_sl: 200e6
+      h_sl_sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
+      n_sl: 20
+      output: [gamma_sl]
+      type: phenopowerlaw
+      xi_0_sl: [0.15e9, 0.09e9, 0, 0.20e9, 0.25e9]
+      xi_inf_sl: [0.24e9, 0.5e9, 0, 0.6e9, 0.8e9]
--- a/examples/config/debug.yaml
+++ b/examples/config/debug.yaml
@ -0,0 +1,12 @@
+phase: [basic, extensive, selective]
+CPFEM: [basic, extensive, selective]
+
+# options for selective debugging
+element: 1
+integrationpoint: 1
+constituent: 1
+
+# solver-specific
+mesh: [PETSc]
+grid: [basic, rotation, PETSc]
+Marc: [basic]
--- a/examples/config/homogenization/8grains.yaml
+++ b/examples/config/homogenization/8grains.yaml
@ -1 +0,0 @@
-N_constituents: 8
--- a/examples/config/homogenization/Homogenization_Isostrain_Parallel3.config
+++ b/examples/config/homogenization/Homogenization_Isostrain_Parallel3.config
@ -0,0 +1,4 @@
+[Parallel3]
+mech	        isostrain
+nconstituents	3
+mapping	        sum		# or 'parallel'
--- a/examples/config/homogenization/bicrystal.yaml
+++ b/examples/config/homogenization/bicrystal.yaml
@ -1 +0,0 @@
-N_constituents: 2
--- a/examples/config/homogenization/damage/pass_direct.yaml
+++ b/examples/config/homogenization/damage/pass_direct.yaml
@ -1,3 +0,0 @@
-# For single point calculations, requires N_constituents = 1
-type: pass
-output: ['T']
--- a/examples/config/homogenization/direct.yaml
+++ b/examples/config/homogenization/direct.yaml
@ -1 +0,0 @@
-N_constituents: 1
--- a/examples/config/homogenization/mechanical/RGC_8grains.yaml
+++ b/examples/config/homogenization/mechanical/RGC_8grains.yaml
@ -1,8 +1,10 @@
-# 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
+8Grains:
+  N_constituents: 8
+  mechanical:
+    type: RGC
+    D_alpha: [4.0e-06, 4.0e-06, 2.0e-06]
+    a_g: [0.0, 0.0, 0.0]
+    c_alpha: 2.0
+    cluster_size: [2, 2, 2]
+    output: [M, Delta_V, avg_a_dot, max_a_dot]
+    xi_alpha: 10.0
--- a/examples/config/homogenization/mechanical/isostrain_Taylor2.yaml
+++ b/examples/config/homogenization/mechanical/isostrain_Taylor2.yaml
@ -0,0 +1,3 @@
+Taylor2:
+  N_constituents: 2
+  mechanical: {type: isostrain}
--- a/examples/config/homogenization/mechanical/isostrain_polycrystal.yaml
+++ b/examples/config/homogenization/mechanical/isostrain_polycrystal.yaml
@ -1,3 +0,0 @@
-# For Taylor homogenization with N_constituents > 1
-type: isostrain
-output: ['F', 'P']
--- a/examples/config/homogenization/mechanical/pass_direct.yaml
+++ b/examples/config/homogenization/mechanical/pass_direct.yaml
@ -1,3 +0,0 @@
-# For single point calculations, requires N_constituents = 1
-type: pass
-output: ['F', 'P']
--- a/examples/config/homogenization/thermal/isotemperature_polycrystal.yaml
+++ b/examples/config/homogenization/thermal/isotemperature_polycrystal.yaml
@ -1,3 +0,0 @@
-# For homogenization with N_constituents > 1
-type: isotemperature
-output: ['T']
--- a/examples/config/homogenization/thermal/pass_direct.yaml
+++ b/examples/config/homogenization/thermal/pass_direct.yaml
@ -1,3 +0,0 @@
-# For single point calculations, requires N_constituents = 1
-type: pass
-output: ['T']
--- a/examples/config/numerics.yaml
+++ b/examples/config/numerics.yaml
@ -1,100 +1,84 @@
-# Default values of all available numerical parameters
-# Please note that keys are case sensitive
-
-solver:
-  grid:
-    N_staggered_iter_max: 10            # max number of field-level staggered iterations
-    N_cutback_max:        3             # maximum cutback level (0: 1, 1: 0.5, 2: 0.25, etc)
-
-    damage:
-      N_iter_max: 100                   # maximum iteration number
-      eps_abs_phi: 1.0e-2               # absolute tolerance for damage evolution
-      eps_rel_phi: 1.0e-6               # relative tolerance for damage evolution
-      phi_min: 1.0e-6                   # residual integrity
-
-    thermal:
-      N_iter_max: 100                   # maximum iteration number
-      eps_abs_T: 1.0e-2                 # absolute tolerance for thermal equilibrium
-      eps_rel_T: 1.0e-6                 # relative tolerance for thermal equilibrium
-
-    mechanical:
-      N_iter_min: 1                     # minimum iteration number
-      N_iter_max: 100                   # maximum iteration number
-      eps_abs_div(P): 1.0e-4            # absolute tolerance for fulfillment of stress equilibrium
-      eps_rel_div(P): 5.0e-4            # relative tolerance for fulfillment of stress equilibrium
-      eps_abs_P: 1.0e3                  # absolute tolerance for fulfillment of stress BC
-      eps_rel_P: 1.0e-3                 # relative tolerance for fulfillment of stress BC
-      update_gamma: false               # update Gamma-operator with current dPdF (not possible if FFT: memory_efficient == true)
-      PETSc_options: -snes_type ngmres -snes_ngmres_anderson   # PETSc solver options
-
-    FFT:
-      memory_efficient: true            # precalculate Gamma-operator (81 doubles per point)
-      divergence_correction: size+grid  # use size-independent divergence criterion {none, size, size+grid}
-      derivative: continuous            # approximation used for derivatives in Fourier space {continuous, central_difference, FWBW_difference}
-      FFTW_plan_mode: FFTW_MEASURE      # planning-rigor flags, see manual at https://www.fftw.org/fftw3_doc/Planner-Flags.html
-      FFTW_timelimit: -1.0              # time limit of plan creation for FFTW, see manual on www.fftw.org. (-1.0: disable time limit)
-      alpha: 1.0                        # polarization scheme parameter 0.0 < alpha < 2.0 (1.0: AL scheme, 2.0: accelerated scheme)
-      beta: 1.0                         # polarization scheme parameter 0.0 <  beta < 2.0 (1.0: AL scheme, 2.0: accelerated scheme)
-      eps_abs_curl(F): 1.0e-10          # absolute tolerance for fulfillment of strain compatibility
-      eps_rel_curl(F): 5.0e-4           # relative tolerance for fulfillment of strain compatibility
-
-  mesh:
-    N_cutback_max:        3             # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc)
-    N_staggered_iter_max: 10            # max number of field level staggered iterations
-    p_s:                  2             # order of displacement shape functions
-    p_i:                  2             # order of quadrature rule required
-    bbarstabilization:    false
-
-    mechanical:
-      N_iter_max:         250           # Maximum iteration number
-      eps_abs_div(P):     1.0e-10       # absolute tolerance for mechanical equilibrium
-      eps_rel_div(P):     1.0e-4        # relative tolerance for mechanical equilibrium
-
-  Marc:
-    unit_length:          1.0           # physical length of one computational length unit
-
+# Available numerical parameters
+# Case sensitive keys

 homogenization:
-  mechanical:
+  mech:
    RGC:
-      eps_abs_P:           1.0e+4       # absolute tolerance of RGC residuum (in Pa)
-      eps_rel_P:           1.0e-3       # relative ...
-      eps_abs_max:         1.0e+10      # absolute upper-limit of RGC residuum (in Pa)
-      eps_rel_max:         1.0e+2       # relative ...
-      Delta_a:             1.0e-7       # perturbation for computing penalty tangent
-      relevant_mismatch:   1.0e-5       # minimum threshold of mismatch
-      viscosity_exponent:  1.0e+0       # power (sensitivity rate) of numerical viscosity in RGC scheme
-      viscosity_modulus:   0.0e+0       # stress modulus of RGC numerical viscosity (0: without numerical viscosity)
+      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
-      dot_a_ref:           1.0e-3       # reference rate of relaxation (about the same magnitude as straining rate, possibly a bit higher)
-      dot_a_max:           1.0e+0       # threshold of maximum relaxation vector increment (if exceed this then cutback)
-      Delta_V_max:         1.0e-5       # maximum allowable relative volume discrepancy
-      Delta_V_modulus:     1.0e+12
-      Delta_V_exponent:    5.0
+      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

-phase:
-  mechanical:
-    r_cutback_min:             1.0e-3   # minimum (relative) size of step allowed during cutback in phase state calculation
-    r_cutback:                 0.25     # factor to decrease size of step when cutback introduced in phase state calculation (value between 0 and 1)
-    r_increase:                1.5      # factor to increase size of next step when previous step converged in phase state calculation
-    eps_rel_state:             1.0e-6   # relative tolerance in phase state loop (abs tol provided by constitutive law)
-    N_iter_state_max:          10       # state loop limit
+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
+  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

-    plastic:
-      r_linesearch_Lp:         0.5      # factor to decrease the step if Lp calculation fails to converge
-      eps_rel_Lp:              1.0e-6   # relative tolerance in Lp residuum
-      eps_abs_Lp:              1.0e-8   # absolute tolerance in Lp residuum
-      N_iter_Lp_max:           40       # stress loop limit for Lp
-      f_update_jacobi_Lp:      1        # frequency of Jacobian update of residuum in Lp
-      integrator_state:        FPI      # integration method (FPI = Fixed Point Iteration, Euler = Euler, AdaptiveEuler = Adaptive Euler, RK4 = classical 4th order Runge-Kutta, RKCK45 = 5th order Runge-Kutta Cash-Karp)
+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

-    eigen:
-      r_linesearch_Li:         0.5      # factor to decrease the step if Li calculation fails to converge
-      eps_rel_Li:              1.0e-6   # relative tolerance in Li residuum
-      eps_abs_Li:              1.0e-8   # absolute tolerance in Li residuum
-      N_iter_Li_max:           40       # stress loop limit for Li
-      f_update_jacobi_Li:      1        # frequency of updating the Jacobian of residuum in Li
+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:
-  random_seed:                 0        # fixed seeding for pseudo-random number generator (0: use random seed)
+  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.
--- a/examples/config/phase/AISI304.yaml
+++ b/examples/config/phase/AISI304.yaml
@ -1,7 +0,0 @@
-references:
-  - H.M. Ledbetter,
-    physica status solidi (a) 85(1):89-96, 1984,
-    https://doi.org/10.1002/pssa.2210850111
-
-lattice: cF
-rho: 7937.0
--- a/examples/config/phase/Ag.yaml
+++ b/examples/config/phase/Ag.yaml
@ -1,5 +0,0 @@
-references:
-  - https://en.wikipedia.org/wiki/Silver
-
-lattice: cF
-rho: 10490.0
--- a/examples/config/phase/Al.yaml
+++ b/examples/config/phase/Al.yaml
@ -1,5 +1,4 @@
-references:
-  - https://en.wikipedia.org/wiki/Aluminium
-
 lattice: cF
-rho: 2700.0
+rho: 2700
+references:
+  - en.wikipedia.org/wiki/Aluminium
--- a/examples/config/phase/Au.yaml
+++ b/examples/config/phase/Au.yaml
@ -1,5 +0,0 @@
-references:
-  - https://en.wikipedia.org/wiki/Gold
-
-lattice: cF
-rho: 19300.0
--- a/examples/config/phase/Cu.yaml
+++ b/examples/config/phase/Cu.yaml
@ -1,5 +0,0 @@
-references:
-  - https://en.wikipedia.org/wiki/Copper
-
-lattice: cF
-rho: 8960.0
--- a/examples/config/phase/Fe.yaml
+++ b/examples/config/phase/Fe.yaml
@ -1,5 +1,4 @@
-references:
-  - https://en.wikipedia.org/wiki/Iron
-
 lattice: cI
-rho: 7874.0
+rho: 7874
+references:
+  - en.wikipedia.org/wiki/Iron
--- a/examples/config/phase/Mg.yaml
+++ b/examples/config/phase/Mg.yaml
@ -1,8 +0,0 @@
-references:
-  - D. Tromans,
-    International Journal of Recent Research and Applied Studies 6(4):462-483, 2011,
-    https://www.arpapress.com/Volumes/Vol6Issue4/IJRRAS_6_4_14.pdf
-
-lattice: hP
-c/a: 1.62350
-rho: 1740.0
--- a/examples/config/phase/Ni.yaml
+++ b/examples/config/phase/Ni.yaml
@ -1,5 +1,4 @@
-references:
-  - https://en.wikipedia.org/wiki/Nickel
-
 lattice: cF
-rho: 8908.0
+rho: 8908
+references:
+  - en.wikipedia.org/wiki/Nickel
--- a/examples/config/phase/Pt.yaml
+++ b/examples/config/phase/Pt.yaml
@ -1,5 +0,0 @@
-references:
-  - https://en.wikipedia.org/wiki/Platinum
-
-lattice: cF
-rho: 21450.0
--- a/examples/config/phase/Sn-beta.yaml
+++ b/examples/config/phase/Sn-beta.yaml
@ -1,9 +0,0 @@
-references:
-  - J.A. Rayne and B.S. Chandrasekhar,
-    Physical Review 120(5):1658-1663, 1960,
-    https://doi.org/10.1103/PhysRev.120.1658
-  - https://en.wikipedia.org/wiki/Tin
-
-lattice: tI
-c/a: 0.5458 # T=300K (c=31.83nm, a=5.832nm)
-rho: 7265.0
--- a/examples/config/phase/Ti.yaml
+++ b/examples/config/phase/Ti.yaml
@ -1,7 +0,0 @@
-references:
-  - https://www.totalmateria.com/page.aspx?ID=CheckArticle&site=ktn&NM=221
-  - https://en.wikipedia.org/wiki/Titanium
-
-lattice: hP
-c/a: 1.587
-rho: 4506.0
--- a/examples/config/phase/W.yaml
+++ b/examples/config/phase/W.yaml
@ -1,5 +0,0 @@
-references:
-  - https://en.wikipedia.org/wiki/Tungsten
-
-lattice: cI
-rho: 19300.0
--- a/examples/config/phase/alpha-Ti.yaml
+++ b/examples/config/phase/alpha-Ti.yaml
@ -1,2 +1,2 @@
 lattice: hP
-c/a: 1.6333
+c/a: 1.587
--- a/examples/config/phase/bct.yaml
+++ b/examples/config/phase/bct.yaml
@ -1,2 +0,0 @@
-lattice: tI
-c/a: 0.55
--- a/examples/config/phase/damage/anisobrittle_cubic.yaml
+++ b/examples/config/phase/damage/anisobrittle_cubic.yaml
@ -1,13 +1,8 @@
-type: anisobrittle
-
-output: [f_phi]
-
 N_cl: [3]
-
-g_crit: [0.5e+7]
+dot_o: 1e-3
+g_crit: [0.50e7]
+q: 20
 s_crit: [0.006666]
-dot_o_0: 1.e-3
-p: 20
-
-l_c: 1.0
-mu: 0.001
+type: anisobrittle
+D_11: 1.0
+M: 0.001
--- a/examples/config/phase/damage/isobrittle_generic.yaml
+++ b/examples/config/phase/damage/isobrittle_generic.yaml
@ -1,7 +0,0 @@
-type: isobrittle
-
-output: [f_phi]
-
-G_crit: 1400000.0
-l_c: 1.0
-mu: 0.001
--- a/examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml
+++ b/examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml
@ -1,14 +0,0 @@
-type: thermalexpansion
-
-references:
-  - R.H. Bogaard et al.,
-    Thermochimica Acta 218:373-393, 1993,
-    https://doi.org/10.1016/0040-6031(93)80437-F,
-    fit to Fig. 6 (T_min=100K, T_max=1200K)
-
-Alpha_11: 14.9e-6
-Alpha_11,T: 1.838e-08
-Alpha_11,T^2: -2.028e-11
-Alpha_11,T^3: 9.173e-15
-
-T_ref: 293.15
--- a/examples/config/phase/mechanical/eigen/thermalexpansion_Al.yaml
+++ b/examples/config/phase/mechanical/eigen/thermalexpansion_Al.yaml
@ -1,7 +0,0 @@
-type: thermalexpansion
-
-references:
-  - https://en.wikipedia.org/wiki/Thermal_expansion,
-    293.15K
-
-Alpha_11: 23.1e-6
--- a/examples/config/phase/mechanical/eigen/thermalexpansion_Au.yaml
+++ b/examples/config/phase/mechanical/eigen/thermalexpansion_Au.yaml
@ -1,7 +0,0 @@
-type: thermalexpansion
-
-references:
-  - https://en.wikipedia.org/wiki/Thermal_expansion,
-    293.15K
-
-Alpha_11: 14.e-6
--- a/examples/config/phase/mechanical/eigen/thermalexpansion_C35E.yaml
+++ b/examples/config/phase/mechanical/eigen/thermalexpansion_C35E.yaml
@ -1,11 +0,0 @@
-type: thermalexpansion
-
-references:
-  - https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg,
-    fit to image description (Scilab code)
-
-Alpha_11: 10.2e-6
-Alpha_11,T: 1.260e-08
-Alpha_11,T^2: -1.000e-11
-
-T_ref: 293.15
--- a/examples/config/phase/mechanical/eigen/thermalexpansion_Cu.yaml
+++ b/examples/config/phase/mechanical/eigen/thermalexpansion_Cu.yaml
@ -1,7 +0,0 @@
-type: thermalexpansion
-
-references:
-  - https://en.wikipedia.org/wiki/Thermal_expansion,
-    293.15K
-
-Alpha_11: 17.e-6
--- a/examples/config/phase/mechanical/eigen/thermalexpansion_Fe.yaml
+++ b/examples/config/phase/mechanical/eigen/thermalexpansion_Fe.yaml
@ -1,7 +0,0 @@
-type: thermalexpansion
-
-references:
-  - https://en.wikipedia.org/wiki/Thermal_expansion,
-    293.15K
-
-Alpha_11: 11.8e-6
--- a/examples/config/phase/mechanical/eigen/thermalexpansion_SiC-alpha.yaml
+++ b/examples/config/phase/mechanical/eigen/thermalexpansion_SiC-alpha.yaml
@ -1,16 +0,0 @@
-type: thermalexpansion
-
-references:
-  - Z. Li and R.C. Bradt,
-    Journal of the American Ceramic Society 69(12):863-866, 1986,
-    https://doi.org/10.1111/j.1151-2916.1986.tb07385.x
-
-Alpha_11: 3.27e-6
-Alpha_11,T: 3.25e-9
-Alpha_11,T^2: -1.36e-12
-
-Alpha_33: 3.18e-6
-Alpha_33,T: 2.48e-9
-Alpha_33,T^2: -8.51e-13
-
-T_ref: 273.15
--- a/examples/config/phase/mechanical/eigen/thermalexpansion_SiC-beta.yaml
+++ b/examples/config/phase/mechanical/eigen/thermalexpansion_SiC-beta.yaml
@ -1,12 +0,0 @@
-type: thermalexpansion
-
-references:
-  - Z. Li and R.C. Bradt,
-    Journal of Materials Science 21:4366-4368, 1986,
-    https://doi.org/10.1007/BF01106557
-
-Alpha_11: 3.19e-6
-Alpha_11,T: 3.60e-9
-Alpha_11,T^2: -1.68e-12
-
-T_ref: 273.15
--- a/examples/config/phase/mechanical/eigen/thermalexpansion_Sn-beta.yaml
+++ b/examples/config/phase/mechanical/eigen/thermalexpansion_Sn-beta.yaml
@ -1,17 +0,0 @@
-type: thermalexpansion
-
-references:
-  - V.T. Deshpande and D.B. Sirdeshmukh,
-    Acta Crystallographica 15:294-295, 1962,
-    https://doi.org/10.1107/S0365110X62000742,
-    fit to Tab. 2 (T_min=30ºC, T_max=210ºC)
-
-Alpha_11: 16.4e-6
-Alpha_11,T: 1.799e-08
-Alpha_11,T^2: 1.734e-10
-
-Alpha_33: 32.6e-6
-Alpha_33,T: 1.387e-08
-Alpha_33,T^2: 5.794e-10
-
-T_ref: 293.15
--- a/examples/config/phase/mechanical/eigen/thermalexpansion_W.yaml
+++ b/examples/config/phase/mechanical/eigen/thermalexpansion_W.yaml
@ -1,7 +0,0 @@
-type: thermalexpansion
-
-references:
-  - https://en.wikipedia.org/wiki/Thermal_expansion,
-    293.15K
-
-Alpha_11: 4.5e-6
--- a/examples/config/phase/mechanical/eigen/thermalexpansion_X20Cr13.yaml
+++ b/examples/config/phase/mechanical/eigen/thermalexpansion_X20Cr13.yaml
@ -1,10 +0,0 @@
-type: thermalexpansion
-
-references:
-  - https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg,
-    fit to Scilab code for generating the image (T_min=100ºC, T_max=400ºC)
-
-Alpha_11: 10.1e-6
-Alpha_11,T: 5.000e-09
-
-T_ref: 293.15
--- a/examples/config/phase/mechanical/elastic/Hooke_AISI304.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_AISI304.yaml
@ -1,10 +0,0 @@
-type: Hooke
-
-references:
-  - H.M. Ledbetter,
-    physica status solidi (a) 85(1):89-96, 1984,
-    https://doi.org/10.1002/pssa.2210850111
-
-C_11: 204.6e+9
-C_12: 137.7e+9
-C_44: 126.2e+9
--- a/examples/config/phase/mechanical/elastic/Hooke_Ag.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_Ag.yaml
@ -1,25 +0,0 @@
-type: Hooke
-
-references:
-  - J.R. Neighbours and G.A. Alers,
-    Physical Review 111:707-712, 1958,
-    https://doi.org/10.1103/PhysRev.111.707,
-    fit to Tab. I (T_min=100K, T_max=300K)
-  - Y.A. Chang and L. Himmel,
-    Journal of Applied Physics 37:3567-3572, 1966,
-    https://doi.org/10.1063/1.1708903,
-    fit to Tab. II (T_min=300K, T_max=800K)
-
-C_11: 124.1e+9
-C_11,T: -3.148e+7
-C_11,T^2: -6.594e+3
-
-C_12: 93.7e+9
-C_12,T: -1.657e+7
-C_12,T^2: -4.220e+3
-
-C_44: 46.4e+9
-C_44,T: -1.775e+7
-C_44,T^2: -1.973e+3
-
-T_ref: 293.15
--- a/examples/config/phase/mechanical/elastic/Hooke_Al.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_Al.yaml
@ -1,25 +1,8 @@
 type: Hooke
-
 references:
-  - G.N. Kamm and G.A. Alers,
-    Journal of Applied Physics 35:327-330, 1964,
-    https://doi.org/10.1063/1.1713309,
-    fit to Tab. I (T_min=100K, T_max=300K)
-  - D. Gerlich and E.S. Fisher,
-    Journal of Physics and Chemistry of Solids 30:1197-1205, 1969,
-    https://doi.org/10.1016/0022-3697(69)90377-1,
-    fit to Tab. 2 (T_min=293K, T_max=900K)
-
-C_11: 106.9e+9
-C_11,T: -3.691e+7
-C_11,T^2: -9.790e+3
-
-C_12: 60.5e+9
-C_12,T: -8.412e+6
-C_12,T^2: -3.972e+3
-
-C_44: 28.4e+9
-C_44,T: -1.413e+7
-C_44,T^2: -3.408e+3
-
-T_ref: 293.15
+  - J. Vallin et al.,
+    Journal of Applied Physics 35(6), 1825-1826, 1964,
+    10.1063/1.1713749
+C_11: 107.3e9
+C_12: 60.8e9
+C_44: 28.3e9
--- a/examples/config/phase/mechanical/elastic/Hooke_Au.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_Au.yaml
@ -1,25 +1,8 @@
 type: Hooke
-
 references:
-  - J.R. Neighbours and G.A. Alers,
-    Physical Review 111:707-712, 1958,
-    https://doi.org/10.1103/PhysRev.111.707,
-    fit to Tab. II (T_min=100K, T_max=300K)
-  - Y.A. Chang and L. Himmel,
-    Journal of Applied Physics 37:3567-3572, 1966,
-    https://doi.org/10.1063/1.1708903,
-    fit to Tab. III (T_min=300K, T_max=800K)
-
-C_11: 192.7e+9
-C_11,T: -3.472e+7
-C_11,T^2: 1.102e+3
-
-C_12: 163.2e+9
-C_12,T: -2.607e+7
-C_12,T^2: 2.397e+3
-
-C_44: 42.2e+9
-C_44,T: -1.172e+7
-C_44,T^2: -3.078e+3
-
-T_ref: 293.15
+  - J.P. Hirth and J. Lothe,
+    Theory of Dislocations, 1982,
+    John Wiley & Sons
+C_11: 186e9
+C_12: 157e9
+C_44: 42e9
--- a/examples/config/phase/mechanical/elastic/Hooke_Cu.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_Cu.yaml
@ -1,25 +0,0 @@
-type: Hooke
-
-references:
-  - W.C. Overton Jr. and J. Gaffney,
-    Physical Review 98(4):969-977, 1955,
-    https://doi.org/10.1103/PhysRev.98.969,
-    fit to Tab. I (T_min=100K, T_max=300K)
-  - Y.A. Chang and L. Himmel,
-    Journal of Applied Physics 37:3567-3572, 1966,
-    https://doi.org/10.1063/1.1708903,
-    fit to Tab. II (T_min=300K, T_max=800K)
-
-C_11: 168.9e+9
-C_11,T: -3.332e+7
-C_11,T^2: -1.074e+4
-
-C_12: 121.8e+9
-C_12,T: -1.402e+7
-C_12,T^2: -9.003e+3
-
-C_44: 75.8e+9
-C_44,T: -2.555e+7
-C_44,T^2: -2.188e+3
-
-T_ref: 293.15
--- a/examples/config/phase/mechanical/elastic/Hooke_Fe.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_Fe.yaml
@ -1,21 +1,8 @@
 type: Hooke
-
 references:
-  - D.J. Dever,
-    Journal of Applied Physics 43(8):3293-3301, 1972,
-    https://doi.org/10.1063/1.1661710,
-    fit to Tab. II (T_min=25ºC, T_max=880ºC)
-
-C_11: 232.2e+9
-C_11,T: -4.683e+7
-C_11,T^2: -5.988e+4
-
-C_12: 136.4e+9
-C_12,T: -1.970e+7
-C_12,T^2: 3.760e+3
-
-C_44: 117.0e+9
-C_44,T: -2.015e+7
-C_44,T^2: -7.485e+2
-
-T_ref: 293.15
+  - J.P. Hirth and J. Lothe,
+    Theory of Dislocations, 1982,
+    John Wiley & Sons
+C_11: 242e9
+C_12: 146.5e9
+C_44: 11.2e9
--- a/examples/config/phase/mechanical/elastic/Hooke_IN625.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_IN625.yaml
@ -1,18 +0,0 @@
-type: Hooke
-
-references:
-  - Z. Wang et al.,
-    Materials Science and Engineering:A 674:406-412, 2016,
-    https://doi.org/10.1016/j.msea.2016.08.010,
-    fit to Tab. 2 (last 3 rows)
-
-C_11: 243.9e+9
-C_11,T: -5.410e+7
-
-C_12: 157.0e+9
-C_12,T: -9.352e+6
-
-C_44: 117.9e+9
-C_44,T: -2.798e+7
-
-T_ref: 293.15
--- a/examples/config/phase/mechanical/elastic/Hooke_Mg.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_Mg.yaml
@ -1,29 +0,0 @@
-type: Hooke
-
-references:
-  - L.J. Slutsky and C.W. Garland,
-    Physical Review 107(4):972-976, 1957,
-    https://doi.org/10.1103/PhysRev.107.972,
-    fit to Tab. I (T_min=100K, T_max=300K)
-
-C_11: 59.5e+9
-C_11,T: -1.930e+7
-C_11,T^2: -1.215e+4
-
-C_12: 25.6e+9
-C_12,T: -2.216e+6
-C_12,T^2: -4.138e+3
-
-C_44: 16.5e+9
-C_44,T: -1.006e+7
-C_44,T^2: -7.692e+3
-
-C_33: 61.7e+9
-C_33,T: -2.175e+7
-C_33,T^2: -5.624e+3
-
-C_13: 21.5e+9
-C_13,T: -1.921e+6
-C_13,T^2: -4.283e+3
-
-T_ref: 293.15
--- a/examples/config/phase/mechanical/elastic/Hooke_Ni.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_Ni.yaml
@ -1,21 +1,8 @@
 type: Hooke
-
 references:
-  - G.A. Alers,
-    Journal of Physics and Chemistry of Solids 13(1-2):40-55, 1960,
-    https://doi.org/10.1016/0022-3697(60)90125-6,
-    fit to Tab. 2 (T_min=100K, T_max=700K)
-
-C_11: 251.0e+9
-C_11,T: -4.967e+7
-C_11,T^2: -3.327e+4
-
-C_12: 150.0e+9
-C_12,T: -3.714e+6
-C_12,T^2: -7.414e+3
-
-C_44: 123.7e+9
-C_44,T: -3.621e+7
-C_44,T^2: -8.017e+3
-
-T_ref: 293.15
+  - J.P. Hirth and J. Lothe,
+    Theory of Dislocations, 1982,
+    John Wiley & Sons
+C_11: 246.5e9
+C_12: 147.3e9
+C_44: 124.7e9
--- a/examples/config/phase/mechanical/elastic/Hooke_Pt.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_Pt.yaml
@ -1,26 +0,0 @@
-type: Hooke
-
-references:
-   - S.M. Collard and R.B. McLellan,
-     Acta Metallurgica et Materialia 40:699-702, 1992,
-     https://doi.org/10.1016/0956-7151(92)90011-3
-
-C_11: 373.42e+9
-C_11,T: -8.929e+7
-C_11,T^2: -1.298e+5
-C_11,T^3: 1.2807e+2
-C_11,T^4: -4.6114e-2
-
-C_12: 241.74e+9
-C_12,T: 5.705e+7
-C_12,T^2: 0.4511e+5
-C_12,T^3: -0.4860e+2
-C_12,T^4: 1.446e-2
-
-C_44: 77.65e+9
-C_44,T: -1.342e+7
-C_44,T^2: -0.1493e+5
-C_44,T^3: 0.1260e+2
-C_44,T^4: -0.6470e-2
-
-T_ref: 0
--- a/examples/config/phase/mechanical/elastic/Hooke_SAE1050-martensite.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_SAE1050-martensite.yaml
@ -1,11 +0,0 @@
-type: Hooke
-
-references:
-  - S.A. Kim and W.L. Johnson,
-    Materials Science & Engineering A 452-453:633-639, 2007,
-    https://doi.org/10.1016/j.msea.2006.11.147,
-    Tab. 1 (averaged for bcc)
-
-C_11: 267.9e+9
-C_12: 110.8e+9
-C_44: 78.9e+9
--- a/examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml
@ -1,27 +0,0 @@
-type: Hooke
-
-references:
-  - J.A. Rayne and B.S. Chandrasekhar,
-    Physical Review 120(5):1658-1663, 1960,
-    https://doi.org/10.1103/PhysRev.120.1658,
-    fit to Tab. IV (T_min=77K, T_max=300K)
-
-C_11: 72.6e+9
-C_11,T: -4.135e+7
-
-C_12: 59.4e+9
-C_12,T: 6.726e+6
-
-C_44: 22.2e+9
-C_44,T: -1.870e+7
-
-C_33: 88.8e+9
-C_33,T: -5.381e+7
-
-C_13: 35.8e+9
-C_13,T: -2.870e+6
-
-C_66: 24.1e+9
-C_66,T: -1.709e+7
-
-T_ref: 293.15
--- a/examples/config/phase/mechanical/elastic/Hooke_TWIP-steel.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_TWIP-steel.yaml
@ -1,13 +0,0 @@
-type: Hooke
-
-references:
-  - D. Music et al.,
-    Applied Physics Letters 99(19):191904, 2007,
-    https://doi.org/10.1063/1.2807677
-  - S.L. Wong et al.,
-    Acta Materialia 118:140-151, 2016,
-    https://doi.org/10.1016/j.actamat.2016.07.032
-
-C_11: 175.0e+9
-C_12: 115.0e+9
-C_44: 135.0e+9
--- a/examples/config/phase/mechanical/elastic/Hooke_Ta.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_Ta.yaml
@ -1,21 +0,0 @@
-type: Hooke
-
-references:
-  - F.H. Featherston and J.R. Neighbours,
-    Physical Review 130(4):1324-1333, 1963,
-    https://doi.org/10.1103/PhysRev.130.1324,
-    fit to Tab. II (T_min=100K, T_max=300K)
-
-C_11: 523.6e+9
-C_11,T: -7.704e+7
-C_11,T^2: -1.562e+5
-
-C_12: 204.6e+9
-C_12,T: -2.485e+7
-C_12,T^2: -1.182e+5
-
-C_44: 160.7e+9
-C_44,T: -1.028e+7
-C_44,T^2: 1.291e+4
-
-T_ref: 293.15
--- a/examples/config/phase/mechanical/elastic/Hooke_Ti.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_Ti.yaml
@ -1,29 +0,0 @@
-type: Hooke
-
-references:
-  - E.S. Fisher and C.J. Renken,
-    Physical Review 135(2A):A482-A494, 1964,
-    https://doi.org/10.1103/PhysRev.135.A482,
-    fit to Tab. IV (T_min=77K, T_max=923K)
-
-C_11: 162.5e+9
-C_11,T: -5.915e+7
-C_11,T^2: 1.156e+4
-
-C_12: 91.8e+9
-C_12,T: 2.192e+7
-C_12,T^2: -1.621e+4
-
-C_44: 46.8e+9
-C_44,T: -1.857e+7
-C_44,T^2: -3.745e+3
-
-C_33: 180.6e+9
-C_33,T: -4.110e+7
-C_33,T^2: 7.330e+3
-
-C_13: 68.9e+9
-C_13,T: 2.965e+6
-C_13,T^2: -5.767e+3
-
-T_ref: 293.15
--- a/examples/config/phase/mechanical/elastic/Hooke_W-10at.%Re.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_W-10at.%Re.yaml
@ -1,21 +0,0 @@
-type: Hooke
-
-references:
-  - R.A. Ayres et al.,
-    Journal of Applied Physics 46:1526-1530, 1975,
-    https://doi.org/10.1063/1.321804,
-    fit to Table IV (T_min=100K, T_max=300K)
-
-C_11: 524.6e+9
-C_11,T: -5.783e+07
-C_11,T^2: -1.355e+05
-
-C_12: 219.0e+9
-C_12,T: 1.940e+07
-C_12,T^2: 7.634e+04
-
-C_44: 168.7e+9
-C_44,T: -2.048e+07
-C_44,T^2: -5.478e+04
-
-T_ref: 293.15
--- a/examples/config/phase/mechanical/elastic/Hooke_W-3at.%Re.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_W-3at.%Re.yaml
@ -1,21 +0,0 @@
-type: Hooke
-
-references:
-  - R.A. Ayres et al.,
-    Journal of Applied Physics 46:1526-1530, 1975,
-    https://doi.org/10.1063/1.321804,
-    fit to Table IV (T_min=100K, T_max=300K)
-
-C_11: 535.1e+9
-C_11,T: -6.459e+07
-C_11,T^2: -1.664e+05
-
-C_12: 216.1e+9
-C_12,T: 2.357e+07
-C_12,T^2: 5.186e+04
-
-C_44: 161.1e+9
-C_44,T: -1.498e+07
-C_44,T^2: -3.234e+04
-
-T_ref: 293.15
--- a/examples/config/phase/mechanical/elastic/Hooke_W.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_W.yaml
@ -1,18 +0,0 @@
-type: Hooke
-
-references:
-  - F.H. Featherston and J.R. Neighbours,
-    Physical Review 130(4):1324-1333, 1963,
-    https://doi.org/10.1103/PhysRev.130.1324,
-    fit to Tab. III (T_min=100K, T_max=300K)
-
-C_11: 524.3e+9
-C_11,T: -4.794e+07
-
-C_12: 205.1e+9
-C_12,T: -2.836e+06
-
-C_44: 160.7e+9
-C_44,T: -1.269e+07
-
-T_ref: 293.15
--- a/examples/config/phase/mechanical/elastic/Hooke_cpTi.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_cpTi.yaml
@ -0,0 +1,10 @@
+type: Hooke
+references:
+  - L. Wang et al.,
+    Acta Materialia 132, 598-610, 2017,
+    10.1016/j.actamat.2017.05.015
+C_11: 162.4e9
+C_33: 181.6e9
+C_44: 47.2e9
+C_12: 92e9
+C_13: 69e9
--- a/examples/config/phase/mechanical/elastic/Hooke_vanishing-Poisson-ratio.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_vanishing-Poisson-ratio.yaml
@ -1,10 +0,0 @@
-type: Hooke
-
-references:
-  - T. Maiti and P. Eisenlohr,
-    Scripta Materialia 145:37-40, 2018,
-    https://doi.org/10.1016/j.scriptamat.2017.09.047
-
-C_11: 1.e+8
-C_12: 1.e+6
-C_44: 4.95e+7
--- a/examples/config/phase/mechanical/plastic/dislotungsten_W.yaml
+++ b/examples/config/phase/mechanical/plastic/dislotungsten_W.yaml
@ -1,39 +0,0 @@
-type: dislotungsten
-
-references:
-  - D. Cereceda et al.,
-    International Journal of Plasticity 78:242-265, 2016,
-    https://doi.org/10.1016/j.ijplas.2015.09.002
-  - R. Gröger et al.,
-    Acta Materialia 56(19):5412-5425, 2008,
-    https://doi.org/10.1016/j.actamat.2008.07.037
-
-output: [Lambda_sl]
-
-N_sl: [12]
-
-b_sl: [2.72e-10]
-rho_mob_0: [1.0e+9]  # estimated from section 3.2
-rho_dip_0: [1.0]     # not given
-Q_s: [2.61154e-19]   # 1.63 eV, Delta_H0
-B: [8.3e-5]
-omega: [9.1e+11]     # nu_0
-p_sl: [0.86]
-q_sl: [1.69]
-tau_Peierls: [2.03e+9]
-h: [2.566e-10]
-h_sl-sl: [0.009, 0.72, 0.009, 0.05, 0.05, 0.06, 0.09]
-w: [2.992e-09] # 11b
-
-# values in Cereceda et al. are high, using parameters from Gröger et al.
-a_nonSchmid_110: [0.0, 0.56, 0.75] # Tab. 2
-
-# (almost) no annhilation, adjustment needed for simulations beyond the yield point
-i_sl: [1]  # c, eq. (25)
-D: 1.0e+20 # d_g, eq. (25)
-D_a: 1.0 # d_edge = D_a*b
-
-# disable climb (not discussed in Cereceda et al.)
-D_0: 0.0
-f_at: 1
-Q_cl: 1.0
--- a/Show More
+++ b/Show More