636 changed files with 395938 additions and 215683 deletions
--- a/.gitattributes
+++ b/.gitattributes
@ -12,12 +12,12 @@
 *.pbz2 binary

 # ignore files from MSC.Marc in language statistics
-install/MarcMentat/** linguist-vendored
-src/Marc/include/* linguist-vendored
-install/MarcMentat/MSC_modifications.py linguist-vendored=false
+install/MarcMentat/**     linguist-vendored
+src/Marc/include/*             linguist-vendored
+install/MarcMentat/apply_DAMASK_modifications.py linguist-vendored=false

 # ignore reference files for tests in language statistics
-python/tests/resources/** linguist-vendored
+python/tests/reference/**           linguist-vendored

 # ignore deprecated scripts
-processing/legacy/** linguist-vendored
+processing/legacy/**                linguist-vendored
--- a/.github/workflows/Fortran.yml
+++ b/.github/workflows/Fortran.yml
@ -2,7 +2,7 @@ name: Grid and Mesh Solver
 on: [push]

 env:
-  PETSC_VERSION: '3.20.5'
+  PETSC_VERSION: '3.16.2'
  HOMEBREW_NO_ANALYTICS: 'ON'     # Make Homebrew installation a little quicker
  HOMEBREW_NO_AUTO_UPDATE: 'ON'
  HOMEBREW_NO_BOTTLE_SOURCE_FALLBACK: 'ON'
@ -11,23 +11,24 @@ env:

 jobs:

-  gcc_ubuntu:
+  gcc:

-    runs-on: ubuntu-22.04
+    runs-on: ${{ matrix.os }}

    strategy:
      matrix:
-        gcc_v: [9, 10, 11, 12, 13]
-      fail-fast: false
+        os: [ubuntu-latest, macos-latest]
+        gcc_v: [9, 10, 11]      # Version of GCC compilers

    env:
      GCC_V: ${{ matrix.gcc_v }}

    steps:

-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v2

-      - name: GCC - Install
+      - name: GCC - Install (Linux)
+        if: contains( matrix.os, 'ubuntu')
        run: |
          sudo add-apt-repository ppa:ubuntu-toolchain-r/test
          sudo apt-get update
@ -37,9 +38,15 @@ jobs:
          --slave /usr/bin/g++      g++      /usr/bin/g++-${GCC_V} \
          --slave /usr/bin/gcov     gcov     /usr/bin/gcov-${GCC_V}

+      - name: GCC - Install (macOS)
+        if: contains( matrix.os, 'macos')
+        run: |
+          brew install gcc@${GCC_V} || brew upgrade gcc@${GCC_V} || true
+          brew link gcc@${GCC_V}
+
      - name: PETSc - Cache download
        id: petsc-download
-        uses: actions/cache@v3
+        uses: actions/cache@v2
        with:
          path: download
          key: petsc-${{ env.PETSC_VERSION }}.tar.gz
@ -47,7 +54,7 @@ jobs:
      - 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-${PETSC_VERSION}.tar.gz -P download
+          wget -q https://ftp.mcs.anl.gov/pub/petsc/release-snapshots/petsc-${PETSC_VERSION}.tar.gz -P download

      - name: PETSc - Prepare
        run: |
@ -56,19 +63,28 @@ jobs:
          export PETSC_ARCH=gcc${GCC_V}
          printenv >> $GITHUB_ENV

-      - name: PETSc - Cache Installation
+      - name: PETSc - Cache installation
        id: petsc-install
-        uses: actions/cache@v3
+        uses: actions/cache@v2
        with:
          path: petsc-${{ env.PETSC_VERSION }}
-          key: petsc-${{ env.PETSC_VERSION }}-gcc${{ matrix.gcc_v }}-${{ hashFiles('**/petscversion.h') }}
+          key: petsc-${{ env.PETSC_VERSION }}-${{ matrix.os }}-gcc${{ matrix.gcc_v }}-${{ hashFiles('**/petscversion.h') }}

-      - name: PETSc - Installation
+      - name: PETSc - Install (Linux)
+        if: contains( matrix.os, 'ubuntu')
        run: |
          cd petsc-${PETSC_VERSION}
          ./configure --with-fc=gfortran --with-cc=gcc --with-cxx=g++ \
-          --download-openmpi --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib \
-          --with-mpi-f90module-visibility=1
+          --download-mpich --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib \
+          --with-mpi-f90module-visibility=0
+          make all
+
+      - name: PETSc - Install (macOS)
+        if: contains( matrix.os, 'macos')
+        run: |
+          cd petsc-${PETSC_VERSION}
+          ./configure --with-fc=gfortran-${GCC_V} --with-cc=gcc-${GCC_V} --with-cxx=g++-${GCC_V} \
+          --download-openmpi --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib
          make all

      - name: DAMASK - Compile
@ -82,29 +98,28 @@ jobs:

      - 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
-
+          ./bin/DAMASK_grid -l tensionX.yaml -g 20grains16x16x16.vti -w examples/grid

  intel:

-    runs-on: ubuntu-22.04
+    runs-on: [ubuntu-latest]

    strategy:
-      fail-fast: false
+      matrix:
+        intel_v: [classic, llvm]      # Variant of Intel compilers
+
+    env:
+      INTEL_V: ${{ matrix.intel_v }}

    steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v2

      - 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
+          wget -q https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
+          sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
+          rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
+          echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
          sudo apt-get update
          sudo apt-get install \
          intel-basekit \
@ -115,7 +130,7 @@ jobs:

      - name: PETSc - Cache download
        id: petsc-download
-        uses: actions/cache@v3
+        uses: actions/cache@v2
        with:
          path: download
          key: petsc-${{ env.PETSC_VERSION }}.tar.gz
@ -123,31 +138,35 @@ jobs:
      - name: PETSc - Download
        if: steps.petsc-download.outputs.cache-hit != 'true'
        run: |
-          wget -q https://web.cels.anl.gov/projects/petsc/download/release-snapshots/petsc-${PETSC_VERSION}.tar.gz -P download
+          wget -q https://ftp.mcs.anl.gov/pub/petsc/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
+          export PETSC_ARCH=intel-${INTEL_V}
          printenv >> $GITHUB_ENV

      - name: PETSc - Cache installation
        id: petsc-install
-        uses: actions/cache@v3
+        uses: actions/cache@v2
        with:
          path: petsc-${{ env.PETSC_VERSION }}
-          key: petsc-${{ env.PETSC_VERSION }}-intel-${{ hashFiles('**/petscversion.h') }}
+          key: petsc-${{ env.PETSC_VERSION }}-intel-${{ matrix.intel_v }}-${{ hashFiles('**/petscversion.h') }}

-      - name: PETSc - Install
+      - name: PETSc - Install (classic)
+        if: contains( matrix.intel_v, 'classic')
        run: |
          cd petsc-${PETSC_VERSION}
-          ./configure \
-          --with-fc=mpiifx \
-          --with-cc=mpiicx \
-          --with-cxx=mpiicpx \
+          ./configure --with-fc=mpiifort --with-cc=mpiicc --with-cxx=mpiicpc \
+          --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib
+          make all
+
+      - name: PETSc - Install (LLVM)
+        if: contains( matrix.intel_v, 'llvm')
+        run: |
+          cd petsc-${PETSC_VERSION}
+          ./configure --with-fc=mpiifort --with-cc="mpiicc -cc=icx" --with-cxx="mpiicpc -cxx=icpx" \
          --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib
          make all

@ -162,5 +181,4 @@ jobs:

      - 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
+          ./bin/DAMASK_grid -l tensionX.yaml -g 20grains16x16x16.vti -w examples/grid
--- a/.github/workflows/Python.yml
+++ b/.github/workflows/Python.yml
@ -9,61 +9,33 @@ jobs:

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

    steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v2

      - name: Set up Python ${{ matrix.python-version }}
-        uses: actions/setup-python@v4
+        uses: actions/setup-python@v2
        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
+          pip install pytest pandas scipy h5py vtk matplotlib pyyaml

-      - name: Strip git hash (Unix)
-        if: runner.os != 'Windows'
+      - name: Install and run unit tests
        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
+          python -m pip install ./python --no-deps -vv --use-feature=in-tree-build
          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
+      - uses: actions/checkout@v2

      - name: Install pytest
        run: |
@ -75,7 +47,7 @@ jobs:
        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
+          sudo apt-get install python3-pandas python3-scipy python3-h5py python3-vtk7 python3-matplotlib python3-yaml -y

      - name: Run unit tests
        run: |
--- a/.gitignore
+++ b/.gitignore
@ -2,5 +2,6 @@
 *~
 .DS_Store
 bin
+PRIVATE
 build
 system_report.txt
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@ -4,7 +4,8 @@ stages:
  - python
  - compile
  - fortran
-  - statistics
+  - performance
+  - deploy
  - finalize


@ -45,11 +46,11 @@ variables:
  # ++++++++++++ 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"
+  PETSC_INTEL: "Libraries/PETSc/3.16.4/Intel-2022.0.1-IntelMPI-2021.5.0"
  # ++++++++++++ MSC Marc +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-  MSC: "FEM/MSC/2023.4"
+  MSC: "FEM/MSC/2021.3.1"
  IntelMarc: "Compiler/Intel/19.1.2 Libraries/IMKL/2020"
-  HDF5Marc: "HDF5/1.12.2/Intel-19.1.2"
+  HDF5Marc: "HDF5/1.12.1/Intel-19.1.2"


 ###################################################################################################
@ -63,19 +64,12 @@ create_testroot:


 ###################################################################################################
-setuptools:
-  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
+    - pytest --basetemp ${TESTROOT}/python -v --cov --cov-report=term
+    - coverage report --fail-under=90

 mypy:
  stage: python
@ -85,40 +79,6 @@ mypy:


 ###################################################################################################
-unittest_GNU_DEBUG:
-  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
-
-unittest_GNU_RELEASE:
-  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
-
-unittest_GNU_PERFORMANCE:
-  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
-
-
 grid_GNU:
  stage: compile
  script:
@ -205,8 +165,8 @@ setup_Marc:
    - 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
+    - mkdir ${TESTROOT}/src
+    - mv ${CI_PROJECT_DIR}/src/DAMASK_Marc.marc ${TESTROOT}/src


 ###################################################################################################
@ -215,13 +175,13 @@ open-source:
  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
+    - pytest -k 'not compile and not Marc' --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 ${TESTROOT}/Marc -v
+    - pytest -k 'not compile and Marc' --damask-root=${TESTROOT} --basetemp ${TESTROOT}/Marc -v

 # Needs closer look
 # Phenopowerlaw_singleSlip:
@ -230,8 +190,8 @@ Marc:


 ###################################################################################################
-grid_performance:
-  stage: statistics
+grid_runtime:
+  stage: performance
  before_script:
    - ${LOCAL_HOME}/bin/queue ${CI_JOB_ID} --blocking
    - source env/DAMASK.sh
@ -243,33 +203,24 @@ grid_performance:
    - make -j2 all install
    - export PATH=${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}
+    - git clone -q git@git.damask.mpie.de:damask/performance.git .
    - >
-        if [ ${CI_COMMIT_BRANCH} == development ]; then
-          git add performance.txt
-          git commit -m ${CI_PIPELINE_ID}_${CI_COMMIT_SHA}
-          git push
-        fi
+        ${CI_PROJECT_DIR}/PRIVATE/testing/runtime.py
+        --input_dir ${CI_PROJECT_DIR}/examples/grid
+        --output_dir ./
+        --tag ${CI_COMMIT_SHA}
+    - if [ ${CI_COMMIT_BRANCH} == development ]; then git commit -am ${CI_PIPELINE_ID}_${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"
-  only:
-    - development
+    - ${CI_PROJECT_DIR}/PRIVATE/releasing/tar.xz/create.sh ${CI_PROJECT_DIR} ${CI_COMMIT_SHA}

+
+###################################################################################################
 update_revision:
  stage: finalize
  before_script:
@ -280,10 +231,8 @@ update_revision:
    - git clone -q git@git.damask.mpie.de:damask/DAMASK.git .
    - 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
+    - echo ${VERSION} > python/damask/VERSION
+    - git commit python/damask/VERSION -m "[skip ci] updated version information after successful test of $VERSION"
+    - if [ ${CI_COMMIT_SHA} == $(git rev-parse HEAD^) ]; then git push origin HEAD:master HEAD:development; fi
  only:
    - development
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@ -9,31 +9,21 @@ endif()

 # Dummy project to determine compiler names and version
 project(Prerequisites LANGUAGES)
-set(ENV{PKG_CONFIG_PATH} "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/pkgconfig:$ENV{PKG_CONFIG_PATH}")
-pkg_check_modules(PETSC_MIN REQUIRED PETSc>=3.12.0 QUIET) #CMake does not support version range
-pkg_check_modules(PETSC REQUIRED PETSc<3.21.0)
-
+set(ENV{PKG_CONFIG_PATH} "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/pkgconfig")
+pkg_check_modules(PETSC REQUIRED PETSc>=3.12.0 PETSc<3.17.0)
 pkg_get_variable(CMAKE_Fortran_COMPILER PETSc fcompiler)
 pkg_get_variable(CMAKE_C_COMPILER PETSc ccompiler)

 # 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-${DAMASK_SOLVER_LOWER}" HOMEPAGE_URL https://damask.mpie.de LANGUAGES Fortran C)
+string(TOUPPER "${DAMASK_SOLVER}" DAMASK_SOLVER)
+if(DAMASK_SOLVER STREQUAL "GRID")
+    project(damask-grid HOMEPAGE_URL https://damask.mpie.de LANGUAGES Fortran C)
+elseif(DAMASK_SOLVER STREQUAL "MESH")
+    project(damask-mesh HOMEPAGE_URL https://damask.mpie.de LANGUAGES Fortran C)
 else()
    message(FATAL_ERROR "Invalid solver: DAMASK_SOLVER=${DAMASK_SOLVER}")
 endif()
-add_definitions("-D${DAMASK_SOLVER_UPPER}")
-
-set(CMAKE_Fortran_PREPROCESS "ON") # works only for CMake >= 3.18
-
-# EXPERIMENTAL: This might help to detect HDF5 and FFTW3 in the future if PETSc is not aware of them
-set(ENV{PKG_CONFIG_PATH} "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/externalpackages:$ENV{PKG_CONFIG_PATH}")
-pkg_check_modules(HDF5 hdf5)
-pkg_check_modules(FFTW3 fftw3)
-pkg_check_modules(fYAML libfyaml)
-pkg_check_modules(zlib zlib)
+add_definitions("-D${DAMASK_SOLVER}")

 file(STRINGS ${PROJECT_SOURCE_DIR}/VERSION DAMASK_VERSION)

@ -42,9 +32,6 @@ message("\nBuilding ${CMAKE_PROJECT_NAME} ${DAMASK_VERSION}\n")
 add_definitions(-DPETSC)
 add_definitions(-DDAMASKVERSION="${DAMASK_VERSION}")
 add_definitions(-DCMAKE_SYSTEM="${CMAKE_SYSTEM}")
-if(PETSC_VERSION VERSION_EQUAL 3.17.0)
-   add_definitions("-DCHKERRQ=PetscCall")
-endif()

 if(CMAKE_BUILD_TYPE STREQUAL "")
    set(CMAKE_BUILD_TYPE "RELEASE")
@ -90,23 +77,16 @@ if(CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
 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 "IntelLLVM")
+    include(Compiler-IntelLLVM)
+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}")
@ -116,7 +96,7 @@ file(STRINGS "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/petsc/conf/petscvariables" PE
 string(REPLACE "PETSC_FC_INCLUDES = " "" PETSC_INCLUDES "${PETSC_INCLUDES}")
 message("PETSC_INCLUDES:\n${PETSC_INCLUDES}\n")

-set(CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE} "${BUILDCMD_PRE} ${OPENMP_FLAGS} ${STANDARD_CHECK} ${OPTIMIZATION_FLAGS} ${COMPILE_FLAGS}")
+set(CMAKE_Fortran_FLAGS_${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}")

 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
@ -124,21 +104,8 @@ if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
    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} ${BUILDCMD_POST}")
+set(CMAKE_Fortran_FLAGS_${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 ${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")
--- a/DAMASK_prerequisites.sh
+++ b/DAMASK_prerequisites.sh
@ -0,0 +1,128 @@
+#!/usr/bin/env bash
+
+#==================================================================================================
+# Execute this script (type './DAMASK_prerequisites.sh') 
+# and send system_report.txt to damask@mpie.de for support
+#==================================================================================================
+
+OUTFILE="system_report.txt"
+echo ===========================================
+echo +  Generating $OUTFILE                    
+echo +  Send to damask@mpie.de for support
+echo +  view with \'cat $OUTFILE\'
+echo ===========================================
+
+function firstLevel {
+echo -e '\n\n=============================================================================================='
+echo $1
+echo ==============================================================================================
+}
+
+function secondLevel {
+echo ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+echo $1
+echo ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+}
+
+function thirdLevel {
+echo -e '\n----------------------------------------------------------------------------------------------'
+echo $1
+echo ----------------------------------------------------------------------------------------------
+}
+
+function getDetails {
+if which $1 &> /dev/null; then
+  secondLevel $1:
+  echo + location:
+  which $1
+  echo + $1 $2:
+  $1 $2
+else
+  echo $1 not found
+fi
+echo
+}
+
+
+# redirect STDOUT and STDERR to logfile
+# https://stackoverflow.com/questions/11229385/redirect-all-output-in-a-bash-script-when-using-set-x^
+exec > $OUTFILE 2>&1
+ 
+# directory, file is not a symlink by definition
+# https://stackoverflow.com/questions/59895/getting-the-source-directory-of-a-bash-script-from-within
+DAMASK_ROOT="$( cd "$( dirname "${BASH_SOURCE[0]}" )" && pwd )"
+
+echo XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
+echo System report for \'$(hostname)\' created on $(date '+%Y-%m-%d %H:%M:%S') by \'$(whoami)\'
+echo XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
+
+firstLevel "DAMASK"
+secondLevel "DAMASK_ROOT"
+echo $DAMASK_ROOT
+echo
+secondLevel "Version"
+cat  VERSION
+
+firstLevel "System"
+uname -a
+echo
+echo PATH: $PATH
+echo LD_LIBRARY_PATH: $LD_LIBRARY_PATH
+echo PYTHONPATH: $PYTHONPATH
+echo SHELL: $SHELL
+echo PETSC_ARCH: $PETSC_ARCH
+echo PETSC_DIR: $PETSC_DIR
+echo
+echo $PETSC_DIR/$PETSC_ARCH/lib:
+ls $PETSC_DIR/$PETSC_ARCH/lib
+echo
+echo $PETSC_DIR/$PETSC_ARCH/lib/petsc/conf/petscvariables:
+cat $PETSC_DIR/$PETSC_ARCH/lib/petsc/conf/petscvariables
+
+
+firstLevel "Python"
+DEFAULT_PYTHON=python3
+for EXECUTABLE in python python3; do
+  getDetails $EXECUTABLE '--version'
+done
+secondLevel "Details on $DEFAULT_PYTHON:"
+echo $(ls -la $(which $DEFAULT_PYTHON))
+for MODULE in numpy scipy pandas matplotlib yaml h5py;do
+  thirdLevel $module
+  $DEFAULT_PYTHON -c "import $MODULE; \
+                      print('Version: {}'.format($MODULE.__version__)); \
+                      print('Location: {}'.format($MODULE.__file__))"
+done
+thirdLevel vtk
+$DEFAULT_PYTHON -c "import vtk; \
+                    print('Version: {}'.format(vtk.vtkVersion.GetVTKVersion())); \
+                    print('Location: {}'.format(vtk.__file__))"
+
+firstLevel "GNU Compiler Collection"
+for EXECUTABLE in gcc g++ gfortran ;do
+  getDetails $EXECUTABLE '--version'
+done
+
+firstLevel "Intel Compiler Suite (classic)"
+for EXECUTABLE in icc icpc ifort ;do
+  getDetails $EXECUTABLE '--version'
+done
+
+firstLevel "Intel Compiler Suite (LLVM)"
+for EXECUTABLE in icx icpx ifx ;do
+  getDetails $EXECUTABLE '--version'
+done
+
+firstLevel "MPI Wrappers"
+for EXECUTABLE in mpicc mpiCC mpiicc   mpic++ mpiicpc mpicxx    mpifort mpiifort mpif90 mpif77; do
+  getDetails $EXECUTABLE '-show'
+done
+
+firstLevel "MPI Launchers"
+for EXECUTABLE in mpirun mpiexec; do
+  getDetails $EXECUTABLE '--version'
+done
+
+firstLevel "CMake"
+getDetails cmake --version
+
--- a/8
+++ b/8
@ -1,9 +1,9 @@
-Copyright 2011-2024 Max-Planck-Institut für Eisenforschung GmbH
+Copyright 2011-2022 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 Affero General Public License as published by
+the Free Software Foundation, either version 3 of the License, or
+(at your option) any later version.

 This program is distributed in the hope that it will be useful,
 but WITHOUT ANY WARRANTY; without even the implied warranty of
--- a/5
+++ b/5
@ -17,11 +17,6 @@ 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
-
 .PHONY: clean
 clean:
 	@rm -rf build
--- a/2
+++ b/2
@ -1 +1 @@
-Subproject commit 63bc14bfd7dee73978615cfd939bad69c50cca3a
+Subproject commit e663a548b10ee3f9ced35c5a5105bd6824d3eebf
--- 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://git.damask.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/1
+++ b/1
@ -1 +0,0 @@
-3.0.0-beta.45
--- a/1
+++ b/1
@ -0,0 +1 @@
+python/damask/VERSION
--- a/cmake/Compiler-GNU.cmake
+++ b/cmake/Compiler-GNU.cmake
@ -1,6 +1,10 @@
 ###################################################################################################
 # 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 ()
@ -19,13 +23,14 @@ set (STANDARD_CHECK "-std=f2018 -pedantic-errors" )

 #------------------------------------------------------------------------------------------------
 # Fine tuning compilation options
-set (COMPILE_FLAGS "${COMPILE_FLAGS} -cpp") # preprocessor, needed for CMake < 3.18
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -cpp")
+# preprocessor

 set (COMPILE_FLAGS "${COMPILE_FLAGS} -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 "${COMPILE_FLAGS} -fimplicit-none")
 # assume "implicit none" even if not present in source
@ -97,11 +102,12 @@ set (COMPILE_FLAGS "${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

@ -126,10 +132,14 @@ 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
@ -1,6 +1,10 @@
 ###################################################################################################
 # Intel Compiler
 ###################################################################################################
+if (CMAKE_Fortran_COMPILER_VERSION VERSION_LESS 18.0)
+  message (FATAL_ERROR "Intel Compiler version: ${CMAKE_Fortran_COMPILER_VERSION} not supported")
+endif ()
+
 if (OPENMP)
  set (OPENMP_FLAGS "-qopenmp -parallel")
 endif ()
@ -22,15 +26,16 @@ set (LINKER_FLAGS   "${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 "${DEBUG_FLAGS} -warn")
@ -111,3 +118,8 @@ set (DEBUG_FLAGS "${DEBUG_FLAGS} -debug all")
 # -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
@ -1,8 +1,12 @@
 ###################################################################################################
-# IntelLLVM Compiler
+# 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 "-fiopenmp")
+  set (OPENMP_FLAGS "-qopenmp")
 endif ()

 if (OPTIMIZATION STREQUAL "OFF" OR OPTIMIZATION STREQUAL "DEBUG")
@ -10,8 +14,8 @@ if (OPTIMIZATION STREQUAL "OFF" OR OPTIMIZATION STREQUAL "DEBUG")
 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")
+  set (OPTIMIZATION_FLAGS    "-ipo -O3 -fp-model fast=2 -xHost")
+  # -fast = -ipo, -O3, -no-prec-div, -static, -fp-model fast=2, and -xHost"
 endif ()

 # -assume std_mod_proc_name (included in -standard-semantics) causes problems if other modules
@ -19,20 +23,19 @@ endif ()
 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} -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)

@ -90,11 +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} -init=arrays,zero,minus_huge,snan")
-#   ... initialize logical to false, integer to -huge, float+complex to signaling NaN
+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 "${DEBUG_FLAGS} -warn")
@ -115,3 +117,8 @@ set (DEBUG_FLAGS "${DEBUG_FLAGS} -debug all")
 # -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 "${PRECISION_FLAGS} -real-size 64")
+# set precision for standard real to 32 | 64 | 128 (= 4 | 8 | 16 bytes, type pReal is always 8 bytes)
--- a/cmake/Compiler-LLVMFlang.cmake
+++ b/cmake/Compiler-LLVMFlang.cmake
@ -1,12 +0,0 @@
-###################################################################################################
-# LLVM Compiler
-###################################################################################################
-if (OPENMP)
-  set (OPENMP_FLAGS "-fopenmp")
-endif ()
-
-set (STANDARD_CHECK "-std=f2018 -pedantic" )
-
-#------------------------------------------------------------------------------------------------
-# Fine tuning compilation options
-set (COMPILE_FLAGS "${COMPILE_FLAGS} -cpp") # preprocessor, needed for CMake < 3.18
--- a/examples/.gitignore
+++ b/examples/.gitignore
@ -1,3 +1,4 @@
+*.C_ref
 *.hdf5
 *.xdmf
 *.sta
--- a/examples/Marc/material.yaml
+++ b/examples/Marc/material.yaml
@ -13,12 +13,12 @@ phase:
      plastic:
        type: phenopowerlaw
        N_sl: [12]
-        a_sl: [2.25]
+        a_sl: 2.25
        atol_xi: 1.0
-        dot_gamma_0_sl: [0.001]
-        h_0_sl-sl: [75.e+6]
+        dot_gamma_0_sl: 0.001
+        h_0_sl-sl: 75.e+6
        h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
-        n_sl: [20]
+        n_sl: 20
        output: [xi_sl]
        xi_0_sl: [31.e+6]
        xi_inf_sl: [63.e+6]
--- a/examples/config/Phase_Dislotwin_TWIP-Steel-FeMnC.yaml
+++ b/examples/config/Phase_Dislotwin_TWIP-Steel-FeMnC.yaml
@ -0,0 +1,62 @@
+type: dislotwin
+output: [rho_mob, rho_dip, gamma_sl, Lambda_sl, tau_pass, f_tw, Lambda_tw, f_tr]
+
+# Slip
+N_sl: [12]
+b_sl: [2.56e-10]
+Q_sl: [3.5e-19]
+p_sl: [0.325]
+q_sl: [1.55]
+B: [0.001]
+i_sl: [30.0]
+
+rho_mob_0: [1.0e+12]
+rho_dip_0: [1.0]
+
+v_0: [1.0e+4]
+tau_0: [3.5e+8]
+D_a: 1.0                     # minimum dipole distance / b
+Q_cl: 4.5e-19                # Activation energy for climb / J
+
+h_sl-sl: [0.122, 0.122, 0.625, 0.07, 0.137, 0.137, 0.122]  # Interaction coefficients (Kubin et al. 2008)
+h_tw-sl: [0.0] # ToDo: values not known
+
+# Twin
+N_tw: [12]
+b_tw: [1.40e-10]
+L_tw: 1.8e-7
+i_tw: 10.0
+t_tw: [5.0e-8]
+p_tw: [3.0] # A
+
+h_tw-tw: [0.0, 1.0] # ToDo: values not known
+h_sl-tw: [0.0, 1.0, 1.0] # ToDo: values not known
+
+# Transformation
+N_tr: [12]
+b_tr: [1.40e-10]
+L_tr: 1.8e-7
+i_tr: 3.0
+t_tr: [1.0e-7]
+p_tr: [3.0] # B
+V_mol: 7.09e-6
+Delta_G: 1.33343932e+02
+Delta_G,T: 2.56640412
+Delta_G,T^2: 1.49524179e-03
+
+h_tr-tr: [1.0, 1.0]          # guessing
+h_sl-tr: [0.0, 1.0, 1.0]     # guessing
+
+# Twin & Transformation
+T_ref: 298.15
+Gamma_sf: 2.89394017e-02
+Gamma_sf,T: 1.22823814e-04
+Gamma_sf,T^2: 1.47322968e-07
+x_c: 1.0e-9
+V_cs: 1.67e-29
+
+a_cF: 3.62e-10
+c/a_hP: 1.633
+
+# Slip & Twin & Transformation
+D: 2.0e-5
--- a/examples/config/phase/mechanical/plastic/phenopowerlaw_bcc_martensite.yaml
+++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_bcc_martensite.yaml
@ -1,14 +1,12 @@
 # Tasan et.al. 2015 Acta Materalia
 # Tasan et.al. 2015 International Journal of Plasticity
 # Diehl et.al. 2015 Meccanica
-type: phenopowerlaw
-
 N_sl: [12, 12]
-
-dot_gamma_0_sl: [0.001, 0.001]
-n_sl: [20, 20]
-a_sl: [2.0, 2.0]
+a_sl: 2.0
+dot_gamma_0_sl: 0.001
+h_0_sl-sl: 563.0e+9
+h_sl-sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4]
+n_sl: 20
+type: phenopowerlaw
 xi_0_sl: [405.8e+6, 456.7e+6]
 xi_inf_sl: [872.9e+6, 971.2e+6]
-h_0_sl-sl: [563.0e+9, 563.0e+9]
-h_sl-sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4]
--- 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_dot_a, max_dot_a]
+    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 +1,83 @@
-# 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)
-                                        # 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
+      atol:                     1.0e+4       # absolute tolerance of RGC residuum (in Pa)
+      rtol:                     1.0e-3       # relative ...
+      amax:                     1.0e+10      # absolute upper-limit of RGC residuum (in Pa)
+      rmax:                     1.0e+2       # relative ...
+      perturbpenalty:           1.0e-7       # perturbation for computing penalty tangent
+      relevantmismatch:         1.0e-5       # minimum threshold of mismatch
+      viscositypower:           1.0e+0       # power (sensitivity rate) of numerical viscosity in RGC scheme
+      viscositymodulus:         0.0e+0       # stress modulus of RGC numerical viscosity (zero = without numerical viscosity)
+                                             # suggestion: larger than the aTol_RGC but still far below the expected flow stress of material
+      refrelaxationrate:        1.0e-3       # reference rate of relaxation (about the same magnitude as straining rate, possibly a bit higher)
+      maxrelaxationrate:        1.0e+0       # threshold of maximum relaxation vector increment (if exceed this then cutback)
+      maxvoldiscrepancy:        1.0e-5       # maximum allowable relative volume discrepancy
+      voldiscrepancymod:        1.0e+12
+      discrepancypower:         5.0

+  generic:
+    subStepMin:               1.0e-3       # minimum (relative) size of sub-step allowed during cutback in homogenization
+    subStepSize:              0.25         # size of substep when cutback introduced in homogenization (value between 0 and 1)
+    stepIncrease:             1.5          # increase of next substep size when previous substep converged in homogenization (value higher than 1)
+    nMPstate:                 10           # materialpoint state loop limit

-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:             1.0e+3        # absolute tolerance for fulfillment of stress BC
+  eps_stress_rtol:             0.01         # relative tolerance for fulfillment of stress BC
+  eps_damage_atol:             1.0e-2       # absolute tolerance for damage evolution
+  eps_damage_rtol:             1.0e-6       # relative tolerance for damage evolution
+  eps_thermal_atol:            1.0e-2       # absolute tolerance for thermal equilibrium
+  eps_thermal_rtol:            1.0e-6       # relative tolerance for thermal equilibrium
+  itmax:                       250          # Maximum iteration number
+  itmin:                       2            # Minimum iteration number
+  fftw_timelimit:              -1.0          # timelimit of plan creation for FFTW, see manual on www.fftw.org, Default -1.0: disable timelimit
+  fftw_plan_mode:              FFTW_PATIENT # reads the planing-rigor flag, see manual on www.fftw.org, Default FFTW_PATIENT: use patient planner flag
+  maxCutBack:                  3            # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc)
+  maxStaggeredIter:            10           # max number of field level staggered iterations
+  memory_efficient:            1            # Precalculate Gamma-operator (81 double per point)
+  update_gamma:                false        # Update Gamma-operator with current dPdF (not possible if memory_efficient=1)
+  divergence_correction:       2            # Use size-independent divergence criterion
+  derivative:                  continuous   # Approximation used for derivatives in Fourier space
+  petsc_options:               -snes_type ngmres -snes_ngmres_anderson # PetSc solver options
+  alpha:                       1.0          # polarization scheme parameter 0.0 < alpha < 2.0. alpha = 1.0 ==> AL scheme, alpha = 2.0 ==> accelerated scheme
+  beta:                        1.0          # polarization scheme parameter 0.0 < beta < 2.0. beta = 1.0 ==> AL scheme, beta = 2.0 ==> accelerated scheme

-    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)
+  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/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/damage/anisobrittle_cubic.yaml
+++ b/examples/config/phase/damage/anisobrittle_cubic.yaml
@ -6,8 +6,8 @@ N_cl: [3]

 g_crit: [0.5e+7]
 s_crit: [0.006666]
-dot_o_0: 1.e-3
-p: 20
+dot_o: 1.e-3
+q: 20

-l_c: 1.0
+D_11: 1.0
 mu: 0.001
--- a/examples/config/phase/damage/isobrittle_generic.yaml
+++ b/examples/config/phase/damage/isobrittle_generic.yaml
@ -2,6 +2,6 @@ type: isobrittle

 output: [f_phi]

-G_crit: 1400000.0
-l_c: 1.0
+W_crit: 1400000.0
+D_11: 1.0
 mu: 0.001
--- a/examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml
+++ b/examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml
@ -4,11 +4,10 @@ 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)
+    fit to Fig. 6 (T_min=100K, T_max=1400K)

-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
+A_11: 2.068e-08
+A_11,T: 1.579e-09
+A_11,T^2: 3.449e-13

 T_ref: 293.15
--- a/examples/config/phase/mechanical/eigen/thermalexpansion_Al.yaml
+++ b/examples/config/phase/mechanical/eigen/thermalexpansion_Al.yaml
@ -4,4 +4,4 @@ references:
  - https://en.wikipedia.org/wiki/Thermal_expansion,
    293.15K

-Alpha_11: 23.1e-6
+A_11: 23.1e-6
--- a/examples/config/phase/mechanical/eigen/thermalexpansion_Au.yaml
+++ b/examples/config/phase/mechanical/eigen/thermalexpansion_Au.yaml
@ -4,4 +4,4 @@ references:
  - https://en.wikipedia.org/wiki/Thermal_expansion,
    293.15K

-Alpha_11: 14.e-6
+A_11: 14.e-6
--- a/examples/config/phase/mechanical/eigen/thermalexpansion_C35E.yaml
+++ b/examples/config/phase/mechanical/eigen/thermalexpansion_C35E.yaml
@ -4,8 +4,8 @@ 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
+A_11: 12.70371e-6
+A_11,T: 7.54e-9
+A_11,T^2: -1.0e-11

-T_ref: 293.15
+T_ref: 273.0
--- a/examples/config/phase/mechanical/eigen/thermalexpansion_Cu.yaml
+++ b/examples/config/phase/mechanical/eigen/thermalexpansion_Cu.yaml
@ -4,4 +4,4 @@ references:
  - https://en.wikipedia.org/wiki/Thermal_expansion,
    293.15K

-Alpha_11: 17.e-6
+A_11: 17.e-6
--- a/examples/config/phase/mechanical/eigen/thermalexpansion_Fe.yaml
+++ b/examples/config/phase/mechanical/eigen/thermalexpansion_Fe.yaml
@ -4,4 +4,4 @@ references:
  - https://en.wikipedia.org/wiki/Thermal_expansion,
    293.15K

-Alpha_11: 11.8e-6
+A_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
@ -6,12 +6,12 @@ references:
    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
+A_11: 1.639e-05
+A_11,T: 1.799e-08
+A_11,T^2: 1.734e-10

-Alpha_33: 32.6e-6
-Alpha_33,T: 1.387e-08
-Alpha_33,T^2: 5.794e-10
+A_33: 3.263e-05
+A_33,T: 1.387e-08
+A_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
@ -4,4 +4,4 @@ references:
  - https://en.wikipedia.org/wiki/Thermal_expansion,
    293.15K

-Alpha_11: 4.5e-6
+A_11: 4.5e-6
--- a/examples/config/phase/mechanical/eigen/thermalexpansion_X20Cr13.yaml
+++ b/examples/config/phase/mechanical/eigen/thermalexpansion_X20Cr13.yaml
@ -2,9 +2,9 @@ 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)
+    fit to image description (Scilab code)

-Alpha_11: 10.1e-6
-Alpha_11,T: 5.000e-09
+A_11: 11.365e-6
+A_11,T: 5.0e-9

-T_ref: 293.15
+T_ref: 273.0
--- a/examples/config/phase/mechanical/elastic/Hooke_Ag.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_Ag.yaml
@ -3,23 +3,21 @@ 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)
+    https://doi.org/10.1103/PhysRev.111.707
  - 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)
+    https://doi.org/10.1063/1.1708903

-C_11: 124.1e+9
-C_11,T: -3.148e+7
-C_11,T^2: -6.594e+3
+C_11: 122.9e+9
+C_11,T: -313.5e+5
+C_11,T^2: -107.3e+2

-C_12: 93.7e+9
-C_12,T: -1.657e+7
-C_12,T^2: -4.220e+3
+C_12: 91.55e+9
+C_12,T: -164.1e+5
+C_12,T^2: -681.6e+1

-C_44: 46.4e+9
-C_44,T: -1.775e+7
-C_44,T^2: -1.973e+3
+C_44: 42.63e+9
+C_44,T: -180.5e+5
+C_44,T^2: -353.8e+1

-T_ref: 293.15
+T_ref: 300
--- a/examples/config/phase/mechanical/elastic/Hooke_Al.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_Al.yaml
@ -6,20 +6,20 @@ references:
    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,
+    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_11,T: -3.685e+7
+C_11,T^2: -1.016e+4

-C_12: 60.5e+9
-C_12,T: -8.412e+6
-C_12,T^2: -3.972e+3
+C_12: 60.55e+9
+C_12,T: -8.307e+6
+C_12,T^2: -4.353e+3

-C_44: 28.4e+9
-C_44,T: -1.413e+7
-C_44,T^2: -3.408e+3
+C_44: 28.37e+9
+C_44,T: -1.418e+7
+C_44,T^2: -3.253e+3

 T_ref: 293.15
--- a/examples/config/phase/mechanical/elastic/Hooke_Au.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_Au.yaml
@ -1,25 +1,11 @@
 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)
+  - J.P. Hirth and J. Lothe,
+    Theory of Dislocations, 1982,
+    John Wiley & Sons,
+    page 837

-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
+C_11: 186.e+9
+C_12: 157.e+9
+C_44: 42.e+9
--- a/examples/config/phase/mechanical/elastic/Hooke_Cu.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_Cu.yaml
@ -1,25 +1,21 @@
 type: Hooke

 references:
-  - W.C. Overton Jr. and J. Gaffney,
+  - 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_11: 168.6e+9
+C_11,T: -3.779e+7
+C_11,T^2: -2.536e+4

-C_12: 121.8e+9
-C_12,T: -1.402e+7
-C_12,T^2: -9.003e+3
+C_12: 121.5e+9
+C_12,T: -1.632e+7
+C_12,T^2: -1.116e+4

-C_44: 75.8e+9
-C_44,T: -2.555e+7
-C_44,T^2: -2.188e+3
+C_44: 75.59e+9
+C_44,T: -2.912e+7
+C_44,T^2: -1.669e+4

 T_ref: 293.15
--- a/examples/config/phase/mechanical/elastic/Hooke_Fe.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_Fe.yaml
@ -3,19 +3,19 @@ type: Hooke
 references:
  - D.J. Dever,
    Journal of Applied Physics 43(8):3293-3301, 1972,
-    https://doi.org/10.1063/1.1661710,
+    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_11: 232.1e+9
+C_11,T: -4.678e+7
+C_11,T^2: -5.762e+4

-C_12: 136.4e+9
-C_12,T: -1.970e+7
-C_12,T^2: 3.760e+3
+C_12: 135.9e+9
+C_12,T: -1.695e+7
+C_12,T^2: 1.555e+3

 C_44: 117.0e+9
-C_44,T: -2.015e+7
-C_44,T^2: -7.485e+2
+C_44,T: -2.047e+7
+C_44,T^2: -2.814e+2

 T_ref: 293.15
--- 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
@ -6,23 +6,23 @@ references:
    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: 59.50e+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: 61.72e+9
 C_33,T: -2.175e+7
 C_33,T^2: -5.624e+3

-C_13: 21.5e+9
+C_44: 16.46e+9
+C_44,T: -1.006e+7
+C_44,T^2: -7.692e+3
+
+C_12: 25.62e+9
+C_12,T: -2.216e+6
+C_12,T^2: -4.138e+3
+
+C_13: 21.46e+9
 C_13,T: -1.921e+6
 C_13,T^2: -4.283e+3

--- a/examples/config/phase/mechanical/elastic/Hooke_Ni.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_Ni.yaml
@ -7,15 +7,15 @@ references:
    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_11,T: -4.998e+7
+C_11,T^2: -2.952e+4

 C_12: 150.0e+9
-C_12,T: -3.714e+6
-C_12,T^2: -7.414e+3
+C_12,T: -4.269e+6
+C_12,T^2: -6.429e+3

 C_44: 123.7e+9
-C_44,T: -3.621e+7
-C_44,T^2: -8.017e+3
+C_44,T: -3.618e+7
+C_44,T^2: -7.024e+3

 T_ref: 293.15
--- 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
@ -3,9 +3,8 @@ 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)
+    https://doi.org/10.1016/j.msea.2006.11.147

-C_11: 267.9e+9
-C_12: 110.8e+9
-C_44: 78.9e+9
+C_11: 268.1e+9
+C_12: 111.2e+9
+C_44: 79.06e+9
--- a/examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml
@ -4,24 +4,29 @@ 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)
+    fit to Fig. 2 (T_min=100K, T_max=300K) and Tab. IV (C_13, T_min=77K, T_max=300K)

-C_11: 72.6e+9
-C_11,T: -4.135e+7
+C_11: 72.90e+9
+C_11,T: -4.399e+7
+C_11,T^2: -2.645e+4

-C_12: 59.4e+9
-C_12,T: 6.726e+6
+C_12: 59.27e+9
+C_12,T: 1.058e+7
+C_12,T^2: 1.002e+4

-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: 35.80e+9
 C_13,T: -2.870e+6

-C_66: 24.1e+9
-C_66,T: -1.709e+7
+C_33: 88.78e+9
+C_33,T: -5.250e+7
+C_33,T^2: 3.546e+3
+
+C_44: 22.26e+9
+C_44,T: -1.982e+7
+C_44,T^2: -8.711e+3
+
+C_66: 24.18e+9
+C_66,T: -1.806e+7
+C_66,T^2: -4.112e+3

 T_ref: 293.15
--- 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
@ -4,26 +4,30 @@ 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)
+    fit to Tab. IV (T_min=150K, T_max=250K)
+  - H. Ogi et al.,
+    Acta Materialia 52(7):2075-2080, 2004,
+    https://doi.org/10.1016/j.actamat.2004.01.002,
+    fit to Fig. 3 (T_min=300K, T_max=900K)

-C_11: 162.5e+9
-C_11,T: -5.915e+7
-C_11,T^2: 1.156e+4
+C_11: 162.6e+9
+C_11,T: -6.150e+7
+C_11,T^2: -5.557e+2

-C_12: 91.8e+9
-C_12,T: 2.192e+7
-C_12,T^2: -1.621e+4
+C_33: 183.3e+9
+C_33,T: -1.655e+07
+C_33,T^2: -1.022e+04

-C_44: 46.8e+9
-C_44,T: -1.857e+7
-C_44,T^2: -3.745e+3
+C_44: 45.80e+9
+C_44,T: -2.936e+07
+C_44,T^2: 7.120e+02

-C_33: 180.6e+9
-C_33,T: -4.110e+7
-C_33,T^2: 7.330e+3
+C_12: 89.97e+9
+C_12,T: 2.776e+6
+C_12,T^2: -2.389e+4

-C_13: 68.9e+9
-C_13,T: 2.965e+6
-C_13,T^2: -5.767e+3
+C_13: 69.53e+9
+C_13,T: 1.057e+7
+C_13,T^2: -2.966e+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 +1,20 @@
 type: Hooke

 references:
-  - F.H. Featherston and J.R. Neighbours,
-    Physical Review 130(4):1324-1333, 1963,
+  - F.H. Featherston and J.R. Nieghbours,
+    Physical Review 130(4):1324-1333,
    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_11: 523.6e+9
+C_11,T: -7.607e+7
+C_11,T^2: -1.551e+5

 C_12: 205.1e+9
-C_12,T: -2.836e+06
+C_12,T: -2.843e+6

-C_44: 160.7e+9
-C_44,T: -1.269e+07
+C_44: 160.8e+9
+C_44,T: -1.057e+7
+C_44,T^2: 9.933e+3

 T_ref: 293.15
--- a/examples/config/phase/mechanical/plastic/dislotungsten_W.yaml
+++ b/examples/config/phase/mechanical/plastic/dislotungsten_W.yaml
@ -3,7 +3,7 @@ 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
+    http://dx.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
@ -26,7 +26,7 @@ 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
+a_nonSchmid: [0.0, 0.56, 0.75] # Table 2

 # (almost) no annhilation, adjustment needed for simulations beyond the yield point
 i_sl: [1]  # c, eq. (25)
--- a/examples/config/phase/mechanical/plastic/dislotwin_IF-steel.yaml
+++ b/examples/config/phase/mechanical/plastic/dislotwin_IF-steel.yaml
@ -12,9 +12,8 @@ output: [rho_dip, rho_mob]

 N_sl: [12, 12]

-f_edge: [1.0, 1.0]
 b_sl: [2.49e-10, 2.49e-10]
-rho_mob_0: [2.81e+12, 2.8e+12]
+rho_mob_0: [2.81e12, 2.8e+12]
 rho_dip_0: [1.0, 1.0] # not given
 v_0: [1.4e+3, 1.4e+3]
 Q_sl: [1.57e-19, 1.57e-19] # Delta_F
--- a/examples/config/phase/mechanical/plastic/dislotwin_TWIP-TRIP.yaml
+++ b/examples/config/phase/mechanical/plastic/dislotwin_TWIP-TRIP.yaml
@ -1,74 +0,0 @@
-type: dislotwin
-
-references:
-  - S.L. Wong et al.,
-    Acta Materialia 118:140-151, 2016,
-    https://doi.org/10.1016/j.actamat.2016.07.032
-  - K. Sedighiani et al.,
-    Mechanics of Materials, 164:104117, 2022,
-    https://doi.org/10.1016/j.mechmat.2021.104117
-  - L. Kubin et al.,
-    Acta Materialia 56:6040-6049,
-    https://doi.org/10.1016/j.actamat.2008.08.012
-
-output: [rho_mob, rho_dip, gamma_sl, Lambda_sl, tau_pass, f_tw, Lambda_tw, f_tr]
-
-# Glide
-N_sl: [12]
-
-f_edge: [1.0]
-b_sl: [2.56e-10] # a/sqrt(2)
-Q_sl: [3.5e-19]
-p_sl: [0.325]
-q_sl: [1.55]
-B: [0.001]
-i_sl: [30.0]
-v_0: [1.4e+3]
-tau_0: [5.5e+8] # adjusted
-D_a: 2.0
-Q_cl: 3.0e-19
-
-rho_mob_0: [5.0e+10]
-rho_dip_0: [5.0e+10]
-
-h_sl-sl: [0.122, 0.122, 0.625, 0.07, 0.137, 0.137, 0.122]
-
-# Twin
-N_tw: [12]
-b_tw: [1.47e-10] # a_cF/sqrt(6)
-L_tw: 1.91e-7 # 1300 *b_tw
-i_tw: 10.0
-t_tw: [5.0e-8]
-p_tw: [7] # A, adjusted
-
-h_tw-tw: [1.0, 1.0]
-h_sl-tw: [1.0, 1.0, 1.0]
-
-# Transformation
-N_tr: [12]
-b_tr: [1.47e-10] # a_cF/sqrt(6)
-L_tr: 2.21e-7 # 1500 *b_tr
-i_tr: 10.0 # adjusted
-t_tr: [1.0e-7]
-p_tr: [4] # B, adjusted
-V_mol: 7.09e-6
-c/a_hP: 1.633
-
-Delta_G: 1.2055e+2
-Delta_G,T: 2.5515
-Delta_G,T^2: 1.4952e-3
-
-h_tr-tr: [1.0, 1.0]
-h_sl-tr: [1.5, 1.5, 1.5]
-
-# Twin & Transformation
-T_ref: 293.15
-Gamma_sf: 2.833e-2
-Gamma_sf,T: 1.214e-4
-Gamma_sf,T^2: 1.473e-7
-
-x_c: 1.0e-9
-V_cs: 1.67e-29
-
-# Slip & Twin & Transformation
-D: 5.0e-5
--- a/examples/config/phase/mechanical/plastic/dislotwin_alpha-Brass-shearbanding.yaml
+++ b/examples/config/phase/mechanical/plastic/dislotwin_alpha-Brass-shearbanding.yaml
@ -1,15 +0,0 @@
-type: dislotwin
-
-references:
-  - N. Jia et al.,
-    Acta Materialia 60(3):1099-1115, 2012,
-    https://doi.org/10.1016/j.actamat.2011.10.047
-  - N. Jia et al.,
-    Acta Materialia 60:3415-3434, 2012,
-    https://doi.org/10.1016/j.actamat.2012.03.005
-
-gamma_0_sb: 0.0001
-tau_sb: 180.0e6 # tau_hat_sb
-Q_sb: 4.0e-19 # Q_0
-p_sb: 1.15
-q_sb: 1.0
--- a/examples/config/phase/mechanical/plastic/kinehardening_317L.yaml
+++ b/examples/config/phase/mechanical/plastic/kinehardening_317L.yaml
@ -1,23 +0,0 @@
-type: kinehardening
-
-references:
-  - J.A. Wollmershauser et al.,
-    International Journal of Fatigue 36(1):181-193, 2012,
-    https://doi.org/10.1016/j.ijfatigue.2011.07.008
-
-output: [xi, chi, chi_flip, gamma_flip, gamma, sgn(gamma)]
-
-N_sl: [12]
-
-xi_0:     [0.070e+9] # τ_0,for
-xi_inf:   [0.015e+9] # τ_1,for
-h_0_xi:   [0.065e+9] # θ_0,for
-h_inf_xi: [0.045e+9] # θ_1,for
-
-chi_inf:  [0.027e+9] # τ_1,bs
-h_0_chi:     [55e+9] # θ_0,bs
-h_inf_chi:  [1.3e+9] # θ_1,bs
-
-n: [20]                # not mentioned in the reference
-dot_gamma_0: [1e-4]    # not mentioned in the reference
-h_sl-sl: [1, 1, 1, 1, 1, 1, 1]
--- a/examples/config/phase/mechanical/plastic/nonlocal_Al.yaml
+++ b/examples/config/phase/mechanical/plastic/nonlocal_Al.yaml
@ -40,7 +40,7 @@ nu_a: 50.e+9
 B: 1.e-2
 f_ed: 1.0  # k_3

-h_sl-sl: [0, 0, 0.625, 0.07, 0.137, 0.137, 0.122] # Tab. 3.4
+h_sl-sl: [0, 0, 0.625, 0.07, 0.137, 0.137, 0.122] # Table 3.4

 chi_GB: 0.0      # full blocking at GB
 chi_surface: 1.0 # no blocking at surface
--- a/examples/config/phase/mechanical/plastic/nonlocal_Ni.yaml
+++ b/examples/config/phase/mechanical/plastic/nonlocal_Ni.yaml
@ -40,7 +40,7 @@ nu_a: 50.e+9
 B: 1.e-3
 f_ed: 0.01  # k_3

-h_sl-sl: [0, 0, 0.625, 0.07, 0.137, 0.137, 0.122] # Tab. 3.4
+h_sl-sl: [0, 0, 0.625, 0.07, 0.137, 0.137, 0.122] # Table 3.4

 chi_GB: 0.0      # full blocking at GB
 chi_surface: 1.0 # no blocking at surface
--- a/examples/config/phase/mechanical/plastic/phenopowerlaw_AA6022-T4.yaml
+++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_AA6022-T4.yaml
@ -1,19 +0,0 @@
-type: phenopowerlaw
-
-references:
-  - T.J. Barrett and M. Knezevic,
-    Computer Methods in Applied Mechanics and Engineering 354:245-270, 2019,
-    https://doi.org/10.1016/j.cma.2019.05.035,
-    fitted to data shown in Fig 1 and Fig. 2a
-
-output: [xi_sl, gamma_sl]
-
-N_sl: [12]
-
-dot_gamma_0_sl: [0.001]
-n_sl: [20]
-a_sl: [3.7]
-xi_0_sl: [76.e+6]
-xi_inf_sl: [266.e+6]
-h_0_sl-sl: [1.02e+9]
-h_sl-sl: [1, 1, 5.123, 0.574, 1.123, 1.123, 1]
--- a/examples/config/phase/mechanical/plastic/phenopowerlaw_Al.yaml
+++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Al.yaml
@ -4,16 +4,19 @@ references:
  - W.F. Hosford et al.,
    Acta Metallurgica 8(3):187-199, 1960,
    https://doi.org/10.1016/0001-6160(60)90127-9,
-    fitted to Fig. 5 ([111] and [001])
+    fitted from Fig. 5
+  - U.F. Kocks,
+    Metallurgical and Materials Transactions B 1:1121–1143, 1970,
+    https://doi.org/10.1007/BF02900224

 output: [xi_sl, gamma_sl]

 N_sl: [12]

-dot_gamma_0_sl: [7.5e-5]
-n_sl: [20]
-a_sl: [5.4]
-xi_0_sl: [2.69e+6]
-xi_inf_sl: [67.5e+6]
-h_0_sl-sl: [0.2815e+9]
-h_sl-sl: [1, 1, 5.123, 0.574, 1.123, 1.123, 1]
+n_sl: 20
+a_sl: 3.1
+h_0_sl-sl: 1.7e+8
+xi_0_sl: [5.0e+6]
+xi_inf_sl: [37.5e+6]
+h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
+dot_gamma_0_sl: 7.5e-5
--- a/examples/config/phase/mechanical/plastic/phenopowerlaw_Au.yaml
+++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Au.yaml
@ -15,10 +15,10 @@ output: [xi_sl, gamma_sl]

 N_sl: [12]

-dot_gamma_0_sl: [0.001]
-n_sl: [83.3]
-a_sl: [1.0]
+n_sl: 83.3
+a_sl: 1.0
+h_0_sl-sl: 75.0e+6
 xi_0_sl: [26.25e+6]
 xi_inf_sl: [53.0e+6]
-h_0_sl-sl: [75.0e+6]
 h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
+dot_gamma_0_sl: 0.001
--- a/examples/config/phase/mechanical/plastic/phenopowerlaw_Cu.yaml
+++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Cu.yaml
@ -1,19 +1,22 @@
 type: phenopowerlaw

 references:
-  - T. Takeuchi,
+  - T Takeuchi,
    Transactions of the Japan Institute of Metals 16(10):629-640, 1975,
    https://doi.org/10.2320/matertrans1960.16.629,
-    fitted to Fig. 3b ([111] and [001])
+    fitted from Fig. 3b
+  - U.F. Kocks,
+    Metallurgical and Materials Transactions B 1:1121–1143, 1970,
+    https://doi.org/10.1007/BF02900224

 output: [xi_sl, gamma_sl]

 N_sl: [12]

-dot_gamma_0_sl: [3.e-3]
-n_sl: [20]
-a_sl: [0.6]
-xi_0_sl: [1.6e+6]
-xi_inf_sl: [96.4e+6]
-h_0_sl-sl: [0.35e+9]
-h_sl-sl: [1, 1, 5.123, 0.574, 1.123, 1.123, 1]
+n_sl: 20
+a_sl: 1.0
+h_0_sl-sl: 2.4e+8
+xi_0_sl: [1.5e+6]
+xi_inf_sl: [112.5e+6]
+h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
+dot_gamma_0_sl: 3.e-3
--- a/examples/config/phase/mechanical/plastic/phenopowerlaw_DP-steel-ferrite.yaml
+++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_DP-steel-ferrite.yaml
@ -12,10 +12,10 @@ output: [xi_sl, gamma_sl]

 N_sl: [12, 12]

-dot_gamma_0_sl: [0.001, 0.001]
-n_sl: [20, 20]
-a_sl: [2.25, 2.25]
+n_sl: 20
+a_sl: 2.25
+h_0_sl-sl: 1.0e+9
 xi_0_sl: [95.e+6, 96.e+6]
 xi_inf_sl: [222.e+6, 412.e+6]
-h_0_sl-sl: [1.0e+9, 1.0e+9]
 h_sl-sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4]
+dot_gamma_0_sl: 0.001
--- a/examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml
+++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml
@ -14,23 +14,23 @@ xi_0_sl:   [10.e+6,  55.e+6,  60.e+6, 0.,  60.e+6]
 xi_inf_sl: [40.e+6, 135.e+6, 150.e+6, 0., 150.e+6]
 xi_0_tw:   [40.e+6, 0., 60.e+6]

-a_sl: [2.25, 2.25, 2.25, 1, 2.25]
-dot_gamma_0_sl: [0.001, 0.001, 0.001, 0, 0.001]
-dot_gamma_0_tw: [0.001, 0, 0.001]
-n_sl: [20, 20, 20, 1, 20]
-n_tw: [20, 1, 20]
-f_sat_sl-tw: [10.0, 10.0, 10.0, 0, 10.0]
+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

-h_0_sl-sl: [0.5e+9, 0.5e+9, 0.5e+9, 0, 0.5e+9]
-h_0_tw-tw: [50.0e+6, 0, 50.0e+6]
-h_0_tw-sl: [0.15e+9, 0, 0.15e+9]
+h_0_sl-sl: 500.0e+6
+h_0_tw-tw:  50.0e+6
+h_0_tw-sl: 150.0e+6
 h_sl-sl: [+1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
          +1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0, -1.0,
          -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
          -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
          -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,  1.0,  1.0,  1.0,  1.0,
-          +1.0,  1.0, -1.0, -1.0, -1.0, -1.0,  1.0,  1.0,  1.0, -1.0,
-          -1.0, -1.0, -1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0]  # unused entries are indicated by -1.0
+          +1.0,  1.0, -1.0, -1.0, -1.0, -1.0,  1.0,  1.0,  1.0,  1.0,
+          -1.0, -1.0, -1.0, -1.0,  1.0,  1.0,  1.0,  1.0,  1.0]  # unused entries are indicated by -1.0
 h_tw-tw: [+1.0,  1.0, -1.0, -1.0, -1.0, -1.0,  1.0, -1.0,  1.0,  1.0,
          -1.0,  1.0]  # unused entries are indicated by -1.0
 h_tw-sl:  [1.0, -1.0,  1.0, -1.0,  1.0, -1.0,  1.0, -1.0,  1.0, -1.0,
--- a/examples/config/phase/mechanical/plastic/phenopowerlaw_Pt-5%Cu.yaml
+++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Pt-5%Cu.yaml
@ -1,19 +0,0 @@
-type: phenopowerlaw
-
-references:
-  - K.M. Jackson and C. Lang,
-    Platinum Metals Review 50:15-19, 2006,
-    https://doi.org/10.1595/147106705X93359,
-    fitted to Fig. 5 (Pt-5% Cu recrystallised)
-
-output: [xi_sl, gamma_sl]
-
-N_sl: [12]
-
-dot_gamma_0_sl: [0.001]
-n_sl: [20]
-a_sl: [0.9]
-xi_0_sl: [0.114e+9]
-xi_inf_sl: [0.207e+9]
-h_0_sl-sl: [0.7812e+9]
-h_sl-sl: [1, 1, 5.123, 0.574, 1.123, 1.123, 1]
--- a/examples/config/phase/mechanical/plastic/phenopowerlaw_Sn-beta.yaml
+++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Sn-beta.yaml
@ -9,9 +9,9 @@ output: [xi_sl, gamma_sl]

 N_sl: [2, 2, 2, 4, 2, 4, 2, 2, 4, 0, 0, 8]

-n_sl: [6.0, 6.0, 6.0, 6.0, 6.0, 6.0, 6.0, 6.0, 6.0, 1, 1, 6.0]
-a_sl: [2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 1.0, 1.0, 2.0]
-h_0_sl-sl: [20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 0.0, 0.0, 20e+6]
+n_sl: 6.0
+a_sl: 2.0
+h_0_sl-sl: 20.0e+6
 xi_0_sl:   [8.5e+6,  4.3e+6, 10.4e+6, 4.5e+6,  5.6e+6,  5.1e+6,  7.4e+6, 15.0e+6, 6.6e+6, 0.0, 0.0, 12.0e+6]
 xi_inf_sl: [11.0e+6, 9.0e+6, 11.0e+6, 9.0e+6, 10.0e+6, 10.0e+6, 10.0e+6, 10.0e+6, 9.0e+6, 0.0, 0.0, 13.0e+6]
 h_sl-sl: [+1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
@ -30,4 +30,4 @@ h_sl-sl: [+1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
          -1.0, -1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
          +1.0, -1.0, -1.0,  1.0,  1.0, -1.0, -1.0,  1.0,  1.0,  1.0, # 150
          +1.0,  1.0,  1.0,  1.0,  1.0,  1.0]  # unused entries are indicated by -1.0
-dot_gamma_0_sl: [2.6e-8, 2.6e-8, 2.6e-8, 2.6e-8, 2.6e-8, 2.6e-8, 2.6e-8, 2.6e-8, 2.6e-8, 1.0, 1.0, 2.6e-8]
+dot_gamma_0_sl: 2.6e-8
--- a/examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml
+++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml
@ -12,17 +12,17 @@ output: [gamma_sl]

 N_sl: [3, 3, 0, 12]   # basal, prism, -, 1. pyr<c+a>

-dot_gamma_0_sl: [0.001, 0.001, 0.0, 0.001]
-n_sl: [20, 20, 1, 20]
-a_sl: [2.0, 2.0, 1.0, 2.0]
+n_sl: 20
+a_sl: 2.0
+dot_gamma_0_sl: 0.001
+h_0_sl-sl: 200.e+6

 # C. Zambaldi et al.:
-xi_0_sl:   [0.349e+9, 0.15e+9, 0.0, 1.107e+9]
-xi_inf_sl: [0.568e+9, 1.50e+9, 0.0, 3.420e+9]
+xi_0_sl:   [349.e+6, 150.e+6, 0.0, 1107.e+6]
+xi_inf_sl: [568.e+6, 150.e+7, 0.0, 3420.e+6]
 # L. Wang et al. :
 # xi_0_sl:   [127.e+6, 96.e+6, 0.0, 240.e+6]

-h_0_sl-sl: [0.2e+9, 0.2e+9, 0.0, 0.2e+9]
 h_sl-sl: [+1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0, -1.0, -1.0,
          -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,  1.0,
          +1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
--- a/examples/config/phase/thermal/Al.yaml
+++ b/examples/config/phase/thermal/Al.yaml
@ -5,13 +5,9 @@ references:
    fit to Tab. 3.4.1 (RRR=1000, T_min=200K, T_max=900K)
  - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html

-output: [T]
-
-K_11: 2.374e+2
-K_11,T: 8.952e-3
-K_11,T^2: 2.650e-5
-K_11,T^3: -5.687e-7
-K_11,T^4: 6.407e-10
+K_11: 2.380e+2
+K_11,T: 2.068e-3
+K_11,T^2: -7.765e-5

 T_ref: 293.15

--- a/examples/config/phase/thermal/Cu.yaml
+++ b/examples/config/phase/thermal/Cu.yaml
@ -2,16 +2,12 @@ references:
  - J.G. Hust and A.B. Lankford,
    Thermal Conductivity of Aluminum, Copper, Iron, and Tungsten from 1K to the Melting Point,
    US Department of Commerce, Boulder, Colorado, 1984,
-    fit to Tab. 2.4.1 (RRR=300, T_min=150K, T_max=1000K)
+    fit to Tab. 2.4.1 (RRR=1000, T_min=200K, T_max=1000K)
  - https://www.mit.edu/~6.777/matprops/copper.htm

-output: [T]
-
-K_11: 4.005e+2
-K_11,T: -1.075e-1
-K_11,T^2: 3.293e-4
-K_11,T^3: -7.533e-7
-K_11,T^4: 5.223e-10
+K_11: 4.039e+2
+K_11,T: -8.119e-2
+K_11,T^2: 1.454e-5

 T_ref: 293.15

--- a/examples/config/phase/thermal/Fe.yaml
+++ b/examples/config/phase/thermal/Fe.yaml
@ -2,15 +2,12 @@ references:
  - J.G. Hust and A.B. Lankford,
    Thermal Conductivity of Aluminum, Copper, Iron, and Tungsten from 1K to the Melting Point,
    US Department of Commerce, Boulder, Colorado, 1984,
-    fit to Tab. 4.4.1 (RRR=300, T_min=150K, T_max=1000K)
+    fit to Tab. 4.4.1 (RRR=300, T_min=200K, T_max=1000K)
  - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html

-output: [T]
-
-K_11: 8.034e+1
-K_11,T: -1.216e-1
-K_11,T^2: 1.327e-4
-K_11,T^3: -7.993e-8
+K_11: 8.055e+1
+K_11,T: -1.051e-1
+K_11,T^2: 5.464e-5

 T_ref: 293.15

--- a/examples/config/phase/thermal/Ni.yaml
+++ b/examples/config/phase/thermal/Ni.yaml
@ -2,16 +2,12 @@ references:
  - Y.S. Touloukian et al.,
    TPRC Data Series Volume 1. Thermal conductivity - metallic elements and alloys,
    IFI/Plenum, 1970,
-    fit to Tab. 35R (T_min=80K, T_max=500K)
+    fit to Tab. 35R (T_min=150K, T_max=500K)
  - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html

-output: [T]
-
-K_11: 9.311e+1
-K_11,T: -8.719e-2
-K_11,T^2: -3.793e-4
-K_11,T^3: -4.003e-6
-K_11,T^4: 2.676e-8
+K_11: 9.132e+1
+K_11,T: -1.525e-1
+K_11,T^2: 3.053e-4

 T_ref: 293.15

--- a/examples/config/phase/thermal/Sn-beta.yaml
+++ b/examples/config/phase/thermal/Sn-beta.yaml
@ -2,22 +2,16 @@ references:
  - Y.S. Touloukian et al.,
    TPRC Data Series Volume 1. Thermal conductivity - metallic elements and alloys,
    IFI/Plenum, 1970,
-    fit to Tab. 61R (T_min=80K, T_max=500K)
+    fit to Tab. 61R (T_min=100K, T_max=400K)
  - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html

-output: [T]
+K_11: 7.414e+1
+K_11,T: -6.465e-2
+K_11,T^2: 2.066e-4

-K_11: 7.495e+1
-K_11,T: -5.646e-2
-K_11,T^2: 1.420e-5
-K_11,T^3: -5.390e-7
-K_11,T^4: 4.012e-9
-
-K_33: 5.204e+1
-K_33,T: -3.940e-2
-K_33,T^2: 7.037e-6
-K_33,T^3: -3.738e-7
-K_33,T^4: 2.873e-9
+K_33: 5.147e+1
+K_33,T: -4.506e-2
+K_33,T^2: 1.435e-4

 T_ref: 293.15

--- a/examples/config/phase/thermal/W.yaml
+++ b/examples/config/phase/thermal/W.yaml
@ -2,16 +2,12 @@ references:
  - J.G. Hust and A.B. Lankford,
    Thermal Conductivity of Aluminum, Copper, Iron, and Tungsten from 1K to the Melting Point,
    US Department of Commerce, Boulder, Colorado, 1984,
-    fit to Tab. 5.4.1 (RRR=300, T_min=100K, T_max=2000K)
+    fit to Tab. 5.4.1 (RRR=300, T_min=200K, T_max=1000K)
  - https://www.mit.edu/~6.777/matprops/tungsten.htm

-output: [T]
-
-K_11: 1.750e+2
-K_11,T: -1.809e-1
-K_11,T^2: 2.257e-4
-K_11,T^3: -1.395e-7
-K_11,T^4: 3.192e-11
+K_11: 1.758e+2
+K_11,T: -1.605e-1
+K_11,T^2: 1.160e-4

 T_ref: 293.15

--- a/examples/config/phase/thermal/source/externalheat_ramp-and-hold.yaml
+++ b/examples/config/phase/thermal/source/externalheat_ramp-and-hold.yaml
@ -1,4 +1,4 @@
 type: externalheat

-f: [1, 1, 0, 0]
-t: [0, 500, 500.001, 1000]
+f_T: [1, 1, 0, 0]
+t_n: [0, 500, 500.001, 1000]
--- a/examples/grid/material.yaml
+++ b/examples/grid/material.yaml
@ -13,12 +13,12 @@ phase:
      plastic:
        type: phenopowerlaw
        N_sl: [12]
-        a_sl: [2.25]
+        a_sl: 2.25
        atol_xi: 1.0
-        dot_gamma_0_sl: [0.001]
-        h_0_sl-sl: [75.e+6]
+        dot_gamma_0_sl: 0.001
+        h_0_sl-sl: 75.e+6
        h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
-        n_sl: [20]
+        n_sl: 20
        output: [xi_sl]
        xi_0_sl: [31.e+6]
        xi_inf_sl: [63.e+6]
--- a/examples/grid/numerics.yaml
+++ b/examples/grid/numerics.yaml
@ -1,5 +1,3 @@
-solver:
-  grid:
-    mechanical:
-      N_iter_min: 4
-      N_iter_max: 40
+grid:
+  itmin: 4
+  itmax: 40
--- a/examples/mesh/cube_3grains.msh
+++ b/examples/mesh/cube_3grains.msh
@ -1,360 +0,0 @@
-$MeshFormat
-4.1 0 8
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-$EndElements
--- a/examples/mesh/disk_5grains.msh
+++ b/examples/mesh/disk_5grains.msh
--- a/examples/mesh/material.yaml
+++ b/examples/mesh/material.yaml
@ -12,12 +12,12 @@ phase:
      plastic:
        type: phenopowerlaw
        N_sl: [12]
-        a_sl: [2.25]
+        a_sl: 2.25
        atol_xi: 1.0
-        dot_gamma_0_sl: [0.001]
-        h_0_sl-sl: [75.e+6]
+        dot_gamma_0_sl: 0.001
+        h_0_sl-sl: 75.e+6
        h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
-        n_sl: [20]
+        n_sl: 20
        output: [xi_sl]
        xi_0_sl: [31.e+6]
        xi_inf_sl: [63.e+6]
@ -28,6 +28,101 @@ material:
        v: 1.0
        phase: Aluminum
    homogenization: SX
+  - constituents:
+      - O: [0.12807292351503236, 0.22200469518411023, 0.6352813278477609, -0.7285114110750144]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.372279509887385, 0.7538147166654958, 0.5325170025119552, -0.09796418474222598]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.36250483607280015, 0.1909385526545633, 0.22801354774620894, 0.883256777487838]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.732294920525089, 0.5171063011556195, -0.1407961220188403, 0.4201448258669421]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.708826030342622, -0.6702053835750753, -0.20103371291967786, -0.08930760776907508]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.5987257793404215, -0.07651654961032513, 0.5682302685884709, 0.5592736545277363]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.06694940093926707, -0.30782756132267486, -0.12043616569331547, 0.9414112279960869]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.18461382116884548, -0.6204161624733774, -0.29958251820830917, 0.700893599028564]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.9169840196863235, -0.06434514294945529, -0.39316017660689456, -0.02061760774585527]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.6721337568887824, 0.25328061978301336, 0.695177984796291, 0.028508068111876502]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.5634397986285561, 0.5706880594373327, 0.08060455928790704, 0.5919067808017289]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.5400408176755693, -0.4956697116684921, 0.14064883310776702, 0.6654963245008945]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.07812412485408982, 0.5540083408137547, 0.5031719732018802, -0.6586268631089227]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.41240828720357114, -0.026821321952330345, -0.06656740215323173, -0.9081678271691396]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.3658567189933218, -0.6119251240676276, 0.3102501533620181, -0.6288412725331445]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.2308179184918794, 0.26432722557112004, -0.14038019870347257, -0.925822664518926]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.4363489638426341, -0.5213523479018052, -0.37065469878209856, -0.6327767421148525]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.15751083378097516, -0.5830676086424881, -0.7731435878587035, -0.19357554997086668]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.41698573506483805, 0.5882742372124636, 0.4716906164392004, 0.5075079122021035]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
  - constituents:
      - O: [0.17835925061073415, -0.7576341567357145, 0.5458453874401553, 0.3102116620619653]
        v: 1.0
@ -53,3 +148,383 @@ material:
        v: 1.0
        phase: Aluminum
    homogenization: SX
+  - constituents:
+      - O: [0.06696575255653868, 0.5321303636902097, -0.6166115894646206, 0.5763184985417141]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.31809816235976984, 0.4876502255202392, -0.7296452532806524, -0.3586483249903866]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.2549514949878876, 0.05524371396681128, 0.9470351218726387, -0.18727612023499066]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.3760153183052231, -0.4217640210815424, 0.6443784334217433, -0.515270827295598]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.6102174060370085, -0.022958466699548683, -0.6694455254088741, -0.42302519391438936]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
+  - constituents:
+      - O: [0.5254549417230717, 0.20193294294562072, -0.19303567281299983, -0.8036525491739303]
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
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-80 51 52 15 
-81 52 27 16 
-82 24 23 49 
-83 23 50 49 
-84 24 49 31 
-85 28 27 52 
-86 50 28 52 
-87 31 49 32 
-88 49 51 32 
-89 49 50 51 
-90 50 52 51 
-2 6 2 18
-91 11 5 26 
-92 6 12 54 
-93 29 6 54 
-94 7 30 19 
-95 20 55 8 
-96 55 25 8 
-97 12 11 56 
-98 56 11 26 
-99 54 12 56 
-100 19 53 20 
-101 30 53 19 
-102 53 55 20 
-103 56 26 25 
-104 55 56 25 
-105 30 29 53 
-106 29 54 53 
-107 53 54 55 
-108 54 56 55 
-3 1 4 124
-109 54 12 6 57 
-110 29 54 6 57 
-111 6 12 13 57 
-112 13 12 36 57 
-113 40 43 41 58 
-114 44 50 52 58 
-115 48 37 39 58 
-116 47 48 39 58 
-117 56 55 41 58 
-118 51 49 48 58 
-119 44 33 35 58 
-120 54 45 53 58 
-121 50 44 43 58 
-122 53 39 40 58 
-123 49 50 38 58 
-124 56 41 42 58 
-125 53 45 47 58 
-126 49 38 37 58 
-127 55 53 40 58 
-128 38 43 40 58 
-129 35 42 44 58 
-130 45 36 46 58 
-131 34 33 52 58 
-132 48 46 51 58 
-133 34 52 51 58 
-134 36 54 56 58 
-135 36 56 35 58 
-136 36 34 46 58 
-137 41 55 40 58 
-138 48 49 37 58 
-139 44 52 33 58 
-140 36 45 54 58 
-141 53 47 39 58 
-142 50 43 38 58 
-143 35 56 42 58 
-144 46 34 51 58 
-145 31 3 17 24 
-146 9 27 1 16 
-147 40 39 38 58 
-148 37 38 39 58 
-149 52 50 51 58 
-150 51 50 49 58 
-151 55 56 54 58 
-152 54 53 55 58 
-153 35 33 34 58 
-154 36 35 34 58 
-155 41 43 42 58 
-156 42 43 44 58 
-157 46 48 47 58 
-158 46 47 45 58 
-159 6 13 29 57 
-160 51 4 34 32 
-161 46 32 51 34 
-162 22 41 40 43 
-163 46 4 32 34 
-164 19 53 30 39 
-165 4 51 34 15 
-166 23 38 50 2 
-167 36 46 14 45 
-168 7 19 30 39 
-169 30 53 47 39 
-170 7 47 39 30 
-171 33 15 52 16 
-172 24 37 49 23 
-173 22 43 40 38 
-174 46 36 14 34 
-175 12 36 54 56 
-176 15 33 52 34 
-177 28 52 44 50 
-178 10 44 33 35 
-179 50 38 43 2 
-180 52 15 34 51 
-181 36 11 56 12 
-182 51 32 48 49 
-183 9 52 33 44 
-184 36 11 35 56 
-185 55 21 41 40 
-186 37 39 18 48 
-187 38 49 23 50 
-188 19 40 53 39 
-189 28 50 44 43 
-190 35 10 44 42 
-191 39 47 18 48 
-192 9 52 44 27 
-193 55 21 25 41 
-194 43 28 50 2 
-195 35 5 10 42 
-196 25 41 56 55 
-197 37 48 17 31 
-198 49 38 23 37 
-199 37 48 31 49 
-200 46 14 4 34 
-201 26 41 56 25 
-202 45 29 53 30 
-203 47 7 39 18 
-204 40 19 53 20 
-205 42 35 11 56 
-206 51 32 46 48 
-207 22 43 38 2 
-208 45 29 54 53 
-209 30 53 45 47 
-210 20 40 55 53 
-211 11 26 42 56 
-212 41 22 40 21 
-213 52 9 33 16 
-214 14 36 45 13 
-215 31 48 32 49 
-216 41 26 56 42 
-217 9 44 33 10 
-218 52 28 44 27 
-219 35 5 42 11 
-220 31 17 37 24 
-221 9 52 27 16 
-222 49 31 37 24 
-223 26 11 42 5 
-224 20 21 55 40 
-225 8 55 21 25 
-226 48 18 37 17 
-227 55 8 21 20 
-228 36 12 54 57 
-229 54 57 45 36 
-230 54 45 57 29 
-231 13 45 57 36 
-232 13 57 45 29 
-$EndElements
--- a/examples/mesh/polyXtal_100grains.msh
+++ b/examples/mesh/polyXtal_100grains.msh
--- a/examples/mesh/polyXtal_20grains.msh
+++ b/examples/mesh/polyXtal_20grains.msh
--- a/examples/mesh/tensionY_mono.yaml
+++ b/examples/mesh/tensionY_mono.yaml
@ -1,22 +0,0 @@
---
-loadstep:
-  - boundary_conditions:
-      mechanical:
-        - dot_u: ['x', -0.025, 'x']
-          tag: 3
-        - dot_u: [0.0, 0.0, 0.0]
-          tag: 4
-    discretization:
-      t: 0.0005
-      N: 1
-    f_out: 1
-  - boundary_conditions:
-      mechanical:
-        - dot_u: ['x', -0.025, 'x']
-          tag: 3
-        - dot_u: [0.0, 0.0, 0.0]
-          tag: 4
-    discretization:
-      t: 1.0
-      N: 10
-    f_out: 2
--- a/examples/mesh/tensionZ.load
+++ b/examples/mesh/tensionZ.load
@ -0,0 +1,13 @@
+#initial elastic step
+$Loadcase 1 t 0.0005 N 1 f_out 5
+ Face 1 X 0.01
+ Face 2 X 0.0
+ Face 2 Y 0.0
+ Face 2 Z 0.0
+$EndLoadcase
+$Loadcase 2 t 10.0 N 200 f_out 5
+ Face 1 X 0.01
+ Face 2 X 0.0
+ Face 2 Y 0.0
+ Face 2 Z 0.0
+$EndLoadcase
--- a/examples/mesh/tensionZ_3g.yaml
+++ b/examples/mesh/tensionZ_3g.yaml
@ -1,22 +0,0 @@
---
-loadstep:
-  - boundary_conditions:
-      mechanical:
-        - dot_u: ['x', 'x', 0.01]
-          tag: 1
-        - dot_u: [0.0, 0.0, 0.0]
-          tag: 2
-    discretization:
-      t: 0.0005
-      N: 1
-    f_out: 1
-  - boundary_conditions:
-      mechanical:
-        - dot_u: ['x', 'x', 0.01]
-          tag: 1
-        - dot_u: [0.0, 0.0, 0.0]
-          tag: 2
-    discretization:
-      t: 1.0
-      N: 10
-    f_out: 2
--- a/examples/mesh/tensionZ_5g.yaml
+++ b/examples/mesh/tensionZ_5g.yaml
@ -1,22 +0,0 @@
---
-loadstep:
-  - boundary_conditions:
-      mechanical:
-        - dot_u: [0.0, 0.0, 0.0]
-          tag: 1
-        - dot_u: [0.0, 0.0, 0.0025]
-          tag: 2
-    discretization:
-      t: 0.0005
-      N: 1
-    f_out: 1
-  - boundary_conditions:
-      mechanical:
-        - dot_u: [0.0, 0.0, 0.0]
-          tag: 1
-        - dot_u: [0.0, 0.0, 0.0025]
-          tag: 2
-    discretization:
-      t: 1.0
-      N: 10
-    f_out: 2
--- a/Show More
+++ b/Show More