ph_mech without current state update

still need to remove many packages from the Ubuntu installation.

.gitattributes

@@ -14,10 +14,10 @@
 # ignore files from MSC.Marc in language statistics
 install/MarcMentat/** linguist-vendored
 src/Marc/include/* linguist-vendored
-install/MarcMentat/apply_DAMASK_modifications.py linguist-vendored=false
+install/MarcMentat/MSC_modifications.py linguist-vendored=false
 
 # ignore reference files for tests in language statistics
-python/tests/reference/**           linguist-vendored
+python/tests/resources/** linguist-vendored
 
 # ignore deprecated scripts
 processing/legacy/** linguist-vendored

.github/workflows/Fortran.yml

@@ -2,7 +2,7 @@ name: Grid and Mesh Solver
 on: [push]
 
 env:
-  PETSC_VERSION: '3.17.4'
+  PETSC_VERSION: '3.20.5'
   HOMEBREW_NO_ANALYTICS: 'ON'     # Make Homebrew installation a little quicker
   HOMEBREW_NO_AUTO_UPDATE: 'ON'
   HOMEBREW_NO_BOTTLE_SOURCE_FALLBACK: 'ON'
@@ -11,24 +11,23 @@ env:
 
 jobs:
 
-  gcc:
+  gcc_ubuntu:
 
-    runs-on: ${{ matrix.os }}
+    runs-on: ubuntu-22.04
 
     strategy:
       matrix:
-        os: [ubuntu-latest, macos-latest]
+        gcc_v: [9, 10, 11, 12, 13]
-        gcc_v: [9, 10, 11]      # Version of GCC compilers
+      fail-fast: false
 
     env:
       GCC_V: ${{ matrix.gcc_v }}
 
     steps:
 
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
 
-      - name: GCC - Install (Linux)
+      - name: GCC - Install
-        if: contains( matrix.os, 'ubuntu')
         run: |
           sudo add-apt-repository ppa:ubuntu-toolchain-r/test
           sudo apt-get update
@@ -38,15 +37,9 @@ jobs:
           --slave /usr/bin/g++      g++      /usr/bin/g++-${GCC_V} \
           --slave /usr/bin/gcov     gcov     /usr/bin/gcov-${GCC_V}
 
-      - name: GCC - Install (macOS)
-        if: contains( matrix.os, 'macos')
-        run: |
-          brew install gcc@${GCC_V} || brew upgrade gcc@${GCC_V} || true
-          brew link gcc@${GCC_V}
-
       - name: PETSc - Cache download
         id: petsc-download
-        uses: actions/cache@v2
+        uses: actions/cache@v3
         with:
           path: download
           key: petsc-${{ env.PETSC_VERSION }}.tar.gz
@@ -54,7 +47,7 @@ jobs:
       - name: PETSc - Download
         if: steps.petsc-download.outputs.cache-hit != 'true'
         run: |
-          wget -q https://ftp.mcs.anl.gov/pub/petsc/release-snapshots/petsc-${PETSC_VERSION}.tar.gz -P download
+          wget -q https://web.cels.anl.gov/projects/petsc/download/release-snapshots/petsc-${PETSC_VERSION}.tar.gz -P download
 
       - name: PETSc - Prepare
         run: |
@@ -63,28 +56,19 @@ jobs:
           export PETSC_ARCH=gcc${GCC_V}
           printenv >> $GITHUB_ENV
 
-      - name: PETSc - Cache installation
+      - name: PETSc - Cache Installation
         id: petsc-install
-        uses: actions/cache@v2
+        uses: actions/cache@v3
         with:
           path: petsc-${{ env.PETSC_VERSION }}
-          key: petsc-${{ env.PETSC_VERSION }}-${{ matrix.os }}-gcc${{ matrix.gcc_v }}-${{ hashFiles('**/petscversion.h') }}
+          key: petsc-${{ env.PETSC_VERSION }}-gcc${{ matrix.gcc_v }}-${{ hashFiles('**/petscversion.h') }}
 
-      - name: PETSc - Install (Linux)
+      - name: PETSc - Installation
-        if: contains( matrix.os, 'ubuntu')
         run: |
           cd petsc-${PETSC_VERSION}
           ./configure --with-fc=gfortran --with-cc=gcc --with-cxx=g++ \
-          --download-mpich --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib \
+          --download-openmpi --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib \
-          --with-mpi-f90module-visibility=0
+          --with-mpi-f90module-visibility=1
-          make all
-
-      - name: PETSc - Install (macOS)
-        if: contains( matrix.os, 'macos')
-        run: |
-          cd petsc-${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
@@ -98,28 +82,29 @@ jobs:
 
       - name: DAMASK - Run
         run: |
-          ./bin/DAMASK_grid -l tensionX.yaml -g 20grains16x16x16.vti -w examples/grid
+          ./bin/DAMASK_grid -l tensionX.yaml -g 20grains16x16x16.vti -m material.yaml -w examples/grid
+          ./bin/DAMASK_mesh -l tensionZ_3g.yaml -g cube_3grains.msh -m material.yaml -w examples/mesh
+
 
   intel:
 
-    runs-on: [ubuntu-latest]
+    runs-on: ubuntu-22.04
 
     strategy:
-      matrix:
+      fail-fast: false
-        intel_v: [classic, llvm]      # Variant of Intel compilers
-
-    env:
-      INTEL_V: ${{ matrix.intel_v }}
 
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
 
       - name: Intel - Install
         run: |
-          wget -q https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
+          sudo apt-get remove -y \
-          sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
+          '^aspnetcore-runtime.*' '^clang.*' '^dotnet.*' '^gfortran.*' '^mono.*' '^llvm.*' '^ruby.*' '^r-cran.*' '^r-base.*' '^dotnet.*' '^apache2.*'
-          rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
+          sudo apt-get autoremove -y
-          echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
+          wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB \
+          | gpg --dearmor | sudo tee /usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null
+          echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" \
+          | sudo tee /etc/apt/sources.list.d/oneAPI.list
           sudo apt-get update
           sudo apt-get install \
           intel-basekit \
@@ -130,7 +115,7 @@ jobs:
 
       - name: PETSc - Cache download
         id: petsc-download
-        uses: actions/cache@v2
+        uses: actions/cache@v3
         with:
           path: download
           key: petsc-${{ env.PETSC_VERSION }}.tar.gz
@@ -138,35 +123,31 @@ jobs:
       - name: PETSc - Download
         if: steps.petsc-download.outputs.cache-hit != 'true'
         run: |
-          wget -q https://ftp.mcs.anl.gov/pub/petsc/release-snapshots/petsc-${PETSC_VERSION}.tar.gz -P download
+          wget -q https://web.cels.anl.gov/projects/petsc/download/release-snapshots/petsc-${PETSC_VERSION}.tar.gz -P download
 
       - name: PETSc - Prepare
         run: |
           tar -xf download/petsc-${PETSC_VERSION}.tar.gz -C .
+          sed -i "1800s/if not os.path.isfile(os.path.join(self.packageDir,self.configureName)):/if True:/g" \
+          ./petsc-${PETSC_VERSION}/config/BuildSystem/config/package.py
           export PETSC_DIR=${PWD}/petsc-${PETSC_VERSION}
-          export PETSC_ARCH=intel-${INTEL_V}
+          export PETSC_ARCH=intel
           printenv >> $GITHUB_ENV
 
       - name: PETSc - Cache installation
         id: petsc-install
-        uses: actions/cache@v2
+        uses: actions/cache@v3
         with:
           path: petsc-${{ env.PETSC_VERSION }}
-          key: petsc-${{ env.PETSC_VERSION }}-intel-${{ matrix.intel_v }}-${{ hashFiles('**/petscversion.h') }}
+          key: petsc-${{ env.PETSC_VERSION }}-intel-${{ hashFiles('**/petscversion.h') }}
 
-      - name: PETSc - Install (classic)
+      - name: PETSc - Install
-        if: contains( matrix.intel_v, 'classic')
         run: |
           cd petsc-${PETSC_VERSION}
-          ./configure --with-fc=mpiifort --with-cc="mpiicc -cc=icc" --with-cxx="mpiicpc -cxx=icpc" \
+          ./configure \
-          --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib
+          --with-fc=mpiifx \
-          make all
+          --with-cc=mpiicx \
-
+          --with-cxx=mpiicpx \
-      - name: PETSc - Install (LLVM)
-        if: contains( matrix.intel_v, 'llvm')
-        run: |
-          cd petsc-${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
 
@@ -181,4 +162,5 @@ jobs:
 
       - name: DAMASK - Run
         run: |
-          ./bin/DAMASK_grid -l tensionX.yaml -g 20grains16x16x16.vti -w examples/grid
+          ./bin/DAMASK_grid -l tensionX.yaml -g 20grains16x16x16.vti -m material.yaml -w examples/grid
+          ./bin/DAMASK_mesh -l tensionZ_3g.yaml -g cube_3grains.msh -m material.yaml -w examples/mesh

.github/workflows/Python.yml

@@ -9,22 +9,22 @@ jobs:
 
     strategy:
       matrix:
-        python-version: ['3.8', '3.9'] #, '3.10']
+        python-version: ['3.8', '3.9', '3.10', '3.11', '3.12']
         os: [ubuntu-latest, macos-latest, windows-latest]
       fail-fast: false
 
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
 
       - name: Set up Python ${{ matrix.python-version }}
-        uses: actions/setup-python@v2
+        uses: actions/setup-python@v4
         with:
           python-version: ${{ matrix.python-version }}
 
       - name: Install dependencies
         run: |
           python -m pip install --upgrade pip
-          pip install pytest pandas scipy h5py vtk matplotlib pyyaml
+          pip install pytest pandas scipy h5py vtk matplotlib pyyaml build
 
       - name: Strip git hash (Unix)
         if: runner.os != 'Windows'
@@ -39,6 +39,13 @@ jobs:
           $VERSION,$_ = $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: |
@@ -56,7 +63,7 @@ jobs:
     runs-on: ubuntu-latest
 
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
 
       - name: Install pytest
         run: |
@@ -68,7 +75,7 @@ jobs:
         run: >
           sudo apt-get update &&
           sudo apt-get remove mysql* &&
-          sudo apt-get install python3-pandas python3-scipy python3-h5py python3-vtk7 python3-matplotlib python3-yaml -y
+          sudo apt-get install python3-pandas python3-scipy python3-h5py python3-vtk9 python3-matplotlib python3-yaml -y
 
       - name: Run unit tests
         run: |

.gitignore

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

.gitlab-ci.yml

@@ -47,9 +47,9 @@ variables:
   PETSC_INTELLLVM: "Libraries/PETSc/3.16.3/oneAPI-2022.0.1-IntelMPI-2021.5.0"
   PETSC_INTEL: "Libraries/PETSc/3.16.5/Intel-2022.0.1-IntelMPI-2021.5.0"
   # ++++++++++++ MSC Marc +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-  MSC: "FEM/MSC/2022.1"
+  MSC: "FEM/MSC/2023.4"
   IntelMarc: "Compiler/Intel/19.1.2 Libraries/IMKL/2020"
-  HDF5Marc: "HDF5/1.12.1/Intel-19.1.2"
+  HDF5Marc: "HDF5/1.12.2/Intel-19.1.2"
 
 
 ###################################################################################################
@@ -63,12 +63,19 @@ 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 --cov-report=term
+    - pytest --basetemp ${TESTROOT}/python -v --cov
-    - coverage report --fail-under=90
+    - coverage report --fail-under=90 --show-missing
 
 mypy:
   stage: python
@@ -78,6 +85,40 @@ 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:
@@ -174,13 +215,13 @@ open-source:
   script:
     - module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
     - cd PRIVATE/testing/pytest
-    - pytest -k 'not compile and not Marc' --basetemp ${TESTROOT}/open-source -v
+    - pytest -k 'not compile and not Marc' -m 'not cifail' --basetemp ${TESTROOT}/open-source -v
 
 Marc:
   stage: fortran
   script:
     - cd PRIVATE/testing/pytest
-    - pytest -k 'not compile and Marc' --damask-root=${TESTROOT} --basetemp ${TESTROOT}/Marc -v
+    - pytest -k 'not compile and Marc' -m 'not cifail' --damask-root=${TESTROOT} --basetemp ${TESTROOT}/Marc -v
 
 # Needs closer look
 # Phenopowerlaw_singleSlip:
@@ -189,7 +230,7 @@ Marc:
 
 
 ###################################################################################################
-grid_runtime:
+grid_performance:
   stage: statistics
   before_script:
     - ${LOCAL_HOME}/bin/queue ${CI_JOB_ID} --blocking
@@ -202,28 +243,33 @@ grid_runtime:
     - make -j2 all install
     - export PATH=${PWD}/bin:${PATH}
     - cd $(mktemp -d)
-    - git clone -q git@git.damask.mpie.de:damask/performance.git .
+    - 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}
     - >
-        ${CI_PROJECT_DIR}/PRIVATE/testing/runtime.py
+        if [ ${CI_COMMIT_BRANCH} == development ]; then
-        --input_dir ${CI_PROJECT_DIR}/examples/grid
+          git add performance.txt
-        --output_dir ./
+          git commit -m ${CI_PIPELINE_ID}_${CI_COMMIT_SHA}
-        --tag ${CI_COMMIT_SHA}
+          git push
-    - if [ ${CI_COMMIT_BRANCH} == development ]; then git commit -am ${CI_PIPELINE_ID}_${CI_COMMIT_SHA}; git push; fi
+        fi
-
-commit_history:
-  stage: statistics
-  script:
-    - cd $(mktemp -d)
-    - ${CI_PROJECT_DIR}/PRIVATE/testing/plot_commithistory.py --color green -n 5 -N 100
-    - ${CI_PROJECT_DIR}/PRIVATE/testing/plot_commithistory.py --color green -n 5 -N 1000
-    - ${CI_PROJECT_DIR}/PRIVATE/testing/plot_commithistory.py --color green -n 5 -N 10000
-    - scp -r ./commits_*.html damask3.mpie.de:~/
-    - ssh damask3.mpie.de "./update_statistics.sh"
-  only:
-    - development
 
 
 ###################################################################################################
+update_plots:
+  stage: finalize
+  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
+
 update_revision:
   stage: finalize
   before_script:
@@ -238,6 +284,6 @@ update_revision:
     - >
        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 origin HEAD:master HEAD:development; fi
+    - if [ ${CI_COMMIT_SHA} == $(git rev-parse HEAD^) ]; then git push --atomic --no-verify origin HEAD:development HEAD:master; fi
   only:
     - development

CMakeLists.txt

@@ -11,21 +11,22 @@ endif()
 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<3.19.0)
+pkg_check_modules(PETSC REQUIRED PETSc<3.21.0)
 
 pkg_get_variable(CMAKE_Fortran_COMPILER PETSc fcompiler)
 pkg_get_variable(CMAKE_C_COMPILER PETSc ccompiler)
 
 # Solver determines name of project
-string(TOUPPER "${DAMASK_SOLVER}" DAMASK_SOLVER)
+string(TOUPPER "${DAMASK_SOLVER}" DAMASK_SOLVER_UPPER)
-if(DAMASK_SOLVER STREQUAL "GRID")
+string(TOLOWER "${DAMASK_SOLVER}" DAMASK_SOLVER_LOWER)
-    project(damask-grid HOMEPAGE_URL https://damask.mpie.de LANGUAGES Fortran C)
+if("${DAMASK_SOLVER_UPPER}" MATCHES "^(GRID|MESH|TEST)$")
-elseif(DAMASK_SOLVER STREQUAL "MESH")
+    project("damask-${DAMASK_SOLVER_LOWER}" HOMEPAGE_URL https://damask.mpie.de LANGUAGES Fortran C)
-    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}")
+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}")
@@ -89,16 +90,23 @@ if(CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
 endif()
 
 
-list(APPEND CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake)
+if   (CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
-if   (CMAKE_Fortran_COMPILER_ID STREQUAL "Intel")
+    set(Fortran_COMPILER_VERSION_MIN 9.1)
-    include(Compiler-Intel)
+elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "Intel")
-elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
+    set(Fortran_COMPILER_VERSION_MIN 19)
-    include(Compiler-GNU)
 elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "IntelLLVM")
-    include(Compiler-IntelLLVM)
+    set(Fortran_COMPILER_VERSION_MIN 19)
+elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "LLVMFlang")
+    set(Fortran_COMPILER_VERSION_MIN 19)
 else()
-    message(FATAL_ERROR "Compiler type(CMAKE_Fortran_COMPILER_ID) not recognized")
+    message(FATAL_ERROR "Compiler '${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}")
 
 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}")
@@ -121,7 +129,10 @@ set(CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE} "${CMAKE_Fortran_FLAGS_${CMAKE_BUILD
 set(CMAKE_Fortran_LINK_EXECUTABLE "${CMAKE_Fortran_LINK_EXECUTABLE} <OBJECTS> -o <TARGET> <LINK_LIBRARIES> -L${PETSC_LIBRARY_DIRS} -lpetsc ${PETSC_EXTERNAL_LIB} -lz")
 
 if(fYAML_FOUND STREQUAL "1")
-    set(CMAKE_Fortran_LINK_EXECUTABLE "${CMAKE_Fortran_LINK_EXECUTABLE} -L${fYAML_LIBRARY_DIRS} -l${fYAML_LIBRARIES}")
+    set(CMAKE_Fortran_LINK_EXECUTABLE "${CMAKE_Fortran_LINK_EXECUTABLE} -L${fYAML_LIBRARY_DIRS}")
+    foreach(fYAML_LIBRARY ${fYAML_LIBRARIES})
+        set(CMAKE_Fortran_LINK_EXECUTABLE "${CMAKE_Fortran_LINK_EXECUTABLE} -L${fYAML_LIBRARY_DIRS} -l${fYAML_LIBRARY}")
+    endforeach()
     add_definitions(-DFYAML)
     pkg_get_variable(fYAML_INCLUDE_DIR libfyaml includedir) # fYAML_INCLUDE_DIRS and fYAML_CFLAGS are not working
     set(CMAKE_C_FLAGS_${CMAKE_BUILD_TYPE} "${CMAKE_C_FLAGS_${CMAKE_BUILD_TYPE}} -I${fYAML_INCLUDE_DIR}")

DAMASK_prerequisites.sh

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

LICENSE

@@ -1,4 +1,4 @@
-Copyright 2011-2022 Max-Planck-Institut für Eisenforschung GmbH
+Copyright 2011-2024 Max-Planck-Institut für Eisenforschung GmbH
 
 DAMASK is free software: you can redistribute it and/or modify
 it under the terms of the GNU Affero General Public License as

Makefile

@@ -17,6 +17,11 @@ 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

PRIVATE

@@ -1 +1 @@
-Subproject commit 8c0a24006f355ce8d7602daa77a33348183a2bc7
+Subproject commit 63bc14bfd7dee73978615cfd939bad69c50cca3a

README.md

@@ -1,15 +1,44 @@
 # DAMASK - The Düsseldorf Advanced Material Simulation Kit
 
-Visit [damask.mpie.de](https://damask.mpie.de) for installation and usage instructions
+- Usage, installation, and support: https://damask.mpie.de
+- Code development: https://git.damask.mpie.de
+- General inquiries: damask@mpie.de
+
+## 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  
-
-damask@mpie.de  
-https://damask.mpie.de  
-https://git.damask.mpie.de  
-

VERSION

@@ -1 +1 @@
-v3.0.0-alpha7
+3.0.0-beta.45

cmake/Compiler-GNU.cmake

@@ -1,10 +1,6 @@
 ###################################################################################################
 # GNU Compiler
 ###################################################################################################
-if (CMAKE_Fortran_COMPILER_VERSION VERSION_LESS 9.0)
-  message (FATAL_ERROR "GCC Compiler version: ${CMAKE_Fortran_COMPILER_VERSION} not supported")
-endif ()
-
 if (OPENMP)
   set (OPENMP_FLAGS "-fopenmp")
 endif ()
@@ -23,14 +19,13 @@ set (STANDARD_CHECK "-std=f2018 -pedantic-errors" )
 
 #------------------------------------------------------------------------------------------------
 # Fine tuning compilation options
-set (COMPILE_FLAGS "${COMPILE_FLAGS} -cpp")
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -cpp") # preprocessor, needed for CMake < 3.18
-# preprocessor
 
 set (COMPILE_FLAGS "${COMPILE_FLAGS} -fPIE")
 # position independent code
 
-set (COMPILE_FLAGS "${COMPILE_FLAGS} -ffree-line-length-132")
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -ffree-line-length-none")
-# restrict line length to the standard 132 characters (lattice.f90 require more characters)
+# PETSc macros are long, line length is enforced in pre-receive hook
 
 set (COMPILE_FLAGS "${COMPILE_FLAGS} -fimplicit-none")
 # assume "implicit none" even if not present in source
@@ -131,6 +126,9 @@ set (DEBUG_FLAGS "${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

cmake/Compiler-Intel.cmake

@@ -1,10 +1,6 @@
 ###################################################################################################
 # Intel Compiler
 ###################################################################################################
-if (CMAKE_Fortran_COMPILER_VERSION VERSION_LESS 18.0)
-  message (FATAL_ERROR "Intel Compiler version: ${CMAKE_Fortran_COMPILER_VERSION} not supported")
-endif ()
-
 if (OPENMP)
   set (OPENMP_FLAGS "-qopenmp -parallel")
 endif ()
@@ -26,8 +22,7 @@ set (LINKER_FLAGS   "${LINKER_FLAGS} -shared-intel")
 
 #------------------------------------------------------------------------------------------------
 # Fine tuning compilation options
-set (COMPILE_FLAGS "${COMPILE_FLAGS} -fpp")
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -fpp") # preprocessor, needed for CMake < 3.18
-# preprocessor
 
 set (COMPILE_FLAGS "${COMPILE_FLAGS} -no-ftz")
 # disable flush underflow to zero, will be set if -O[1,2,3]
@@ -35,7 +30,7 @@ set (COMPILE_FLAGS "${COMPILE_FLAGS} -no-ftz")
 set (COMPILE_FLAGS "${COMPILE_FLAGS} -diag-disable")
 # disables warnings ...
 set (COMPILE_FLAGS "${COMPILE_FLAGS} 5268")
-#   ... the text exceeds right hand column allowed on the line (we have only comments there)
+#   ... the text exceeds right hand column allowed on the line (enforced by pre-receive hook)
 set (COMPILE_FLAGS "${COMPILE_FLAGS},7624")
 #   ... about deprecated forall (has nice syntax and most likely a performance advantage)
 
@@ -93,8 +88,6 @@ set (DEBUG_FLAGS "${DEBUG_FLAGS},pointers")
 #   ... for certain disassociated or uninitialized pointers or unallocated allocatable objects.
 set (DEBUG_FLAGS "${DEBUG_FLAGS},uninit")
 #   ... for uninitialized variables.
-set (DEBUG_FLAGS "${DEBUG_FLAGS} -ftrapuv")
-#   ... initializes stack local variables to an unusual value to aid error detection
 set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all=0 -ftz")
 #   ... capture all floating-point exceptions, need to overwrite -no-ftz
 

cmake/Compiler-IntelLLVM.cmake

@@ -1,12 +1,8 @@
 ###################################################################################################
-# Intel Compiler
+# IntelLLVM 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")
+  set (OPENMP_FLAGS "-fiopenmp")
 endif ()
 
 if (OPTIMIZATION STREQUAL "OFF" OR OPTIMIZATION STREQUAL "DEBUG")
@@ -14,8 +10,8 @@ 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")
+  #set (OPTIMIZATION_FLAGS    "-ipo -O3 -fp-model fast=2 -xHost") # ifx 2022.0 has problems with YAML types and IPO
-  # -fast = -ipo, -O3, -no-prec-div, -static, -fp-model fast=2, and -xHost"
+  set (OPTIMIZATION_FLAGS    "-O3 -fp-model fast=2 -xHost")
 endif ()
 
 # -assume std_mod_proc_name (included in -standard-semantics) causes problems if other modules
@@ -23,11 +19,12 @@ 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 "${COMPILE_FLAGS} -fpp")
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -fpp") # preprocessor, needed for CMake < 3.18
-# preprocessor
 
 set (COMPILE_FLAGS "${COMPILE_FLAGS} -no-ftz")
 # disable flush underflow to zero, will be set if -O[1,2,3]
@@ -35,7 +32,7 @@ set (COMPILE_FLAGS "${COMPILE_FLAGS} -no-ftz")
 set (COMPILE_FLAGS "${COMPILE_FLAGS} -diag-disable")
 # disables warnings ...
 set (COMPILE_FLAGS "${COMPILE_FLAGS} 5268")
-#   ... the text exceeds right hand column allowed on the line (we have only comments there)
+#   ... the text exceeds right hand column allowed on the line (enforced by pre-receive hook)
 set (COMPILE_FLAGS "${COMPILE_FLAGS},7624")
 #   ... about deprecated forall (has nice syntax and most likely a performance advantage)
 
@@ -93,11 +90,12 @@ set (DEBUG_FLAGS "${DEBUG_FLAGS},pointers")
 #   ... for certain disassociated or uninitialized pointers or unallocated allocatable objects.
 set (DEBUG_FLAGS "${DEBUG_FLAGS},uninit")
 #   ... for uninitialized variables.
-set (DEBUG_FLAGS "${DEBUG_FLAGS} -ftrapuv")
-#   ... initializes stack local variables to an unusual value to aid error detection
 set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all=0 -ftz")
 #   ... capture all floating-point exceptions, need to overwrite -no-ftz
 
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -init=arrays,zero,minus_huge,snan")
+#   ... initialize logical to false, integer to -huge, float+complex to signaling NaN
+
 # disable due to compiler bug https://community.intel.com/t5/Intel-Fortran-Compiler/false-positive-stand-f18-and-IEEE-SELECTED-REAL-KIND/m-p/1227336
 #set (DEBUG_FLAGS "${DEBUG_FLAGS} -warn")
 # enables warnings ...

cmake/Compiler-LLVMFlang.cmake

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

examples/.gitignore

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

examples/Marc/material.yaml

@@ -13,12 +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
+        dot_gamma_0_sl: [0.001]
-        h_0_sl-sl: 75.e+6
+        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]

examples/config/Phase_Dislotwin_TWIP-Steel-FeMnC.yaml

@@ -1,62 +0,0 @@
-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

examples/config/debug.yaml

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

examples/config/numerics.yaml

@@ -1,83 +1,100 @@
-# Available numerical parameters
+# Default values of all available numerical parameters
-# Case sensitive keys
+# Please note that keys are case sensitive
-
-homogenization:
-  mech:
-    RGC:
-      atol:                     1.0e+4       # absolute tolerance of RGC residuum (in Pa)
-      rtol:                     1.0e-3       # relative ...
-      amax:                     1.0e+10      # absolute upper-limit of RGC residuum (in Pa)
-      rmax:                     1.0e+2       # relative ...
-      perturbpenalty:           1.0e-7       # perturbation for computing penalty tangent
-      relevantmismatch:         1.0e-5       # minimum threshold of mismatch
-      viscositypower:           1.0e+0       # power (sensitivity rate) of numerical viscosity in RGC scheme
-      viscositymodulus:         0.0e+0       # stress modulus of RGC numerical viscosity (zero = without numerical viscosity)
-                                             # suggestion: larger than the aTol_RGC but still far below the expected flow stress of material
-      refrelaxationrate:        1.0e-3       # reference rate of relaxation (about the same magnitude as straining rate, possibly a bit higher)
-      maxrelaxationrate:        1.0e+0       # threshold of maximum relaxation vector increment (if exceed this then cutback)
-      maxvoldiscrepancy:        1.0e-5       # maximum allowable relative volume discrepancy
-      voldiscrepancymod:        1.0e+12
-      discrepancypower:         5.0
-
-  generic:
-    subStepMin:               1.0e-3       # minimum (relative) size of sub-step allowed during cutback in homogenization
-    subStepSize:              0.25         # size of substep when cutback introduced in homogenization (value between 0 and 1)
-    stepIncrease:             1.5          # increase of next substep size when previous substep converged in homogenization (value higher than 1)
-    nMPstate:                 10           # materialpoint state loop limit
 
+solver:
   grid:
-  eps_div_atol:                1.0e-3       # absolute tolerance for fulfillment of stress equilibrium
+    N_staggered_iter_max: 10            # max number of field-level staggered iterations
-  eps_div_rtol:                5.0e-4       # relative tolerance for fulfillment of stress equilibrium
+    N_cutback_max:        3             # maximum cutback level (0: 1, 1: 0.5, 2: 0.25, etc)
-  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
+    damage:
-  eps_stress_atol:             1.0e+3        # absolute tolerance for fulfillment of stress BC
+      N_iter_max: 100                   # maximum iteration number
-  eps_stress_rtol:             0.01         # relative tolerance for fulfillment of stress BC
+      eps_abs_phi: 1.0e-2               # absolute tolerance for damage evolution
-  eps_damage_atol:             1.0e-2       # absolute tolerance for damage evolution
+      eps_rel_phi: 1.0e-6               # relative tolerance for damage evolution
-  eps_damage_rtol:             1.0e-6       # relative tolerance for damage evolution
+      phi_min: 1.0e-6                   # residual integrity
-  eps_thermal_atol:            1.0e-2       # absolute tolerance for thermal equilibrium
+
-  eps_thermal_rtol:            1.0e-6       # relative tolerance for thermal equilibrium
+    thermal:
-  itmax:                       250          # Maximum iteration number
+      N_iter_max: 100                   # maximum iteration number
-  itmin:                       2            # Minimum iteration number
+      eps_abs_T: 1.0e-2                 # absolute tolerance for thermal equilibrium
-  fftw_timelimit:              -1.0          # timelimit of plan creation for FFTW, see manual on www.fftw.org, Default -1.0: disable timelimit
+      eps_rel_T: 1.0e-6                 # relative tolerance for thermal equilibrium
-  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)
+    mechanical:
-  maxStaggeredIter:            10           # max number of field level staggered iterations
+      N_iter_min: 1                     # minimum iteration number
-  memory_efficient:            1            # Precalculate Gamma-operator (81 double per point)
+      N_iter_max: 100                   # maximum iteration number
-  update_gamma:                false        # Update Gamma-operator with current dPdF (not possible if memory_efficient=1)
+      eps_abs_div(P): 1.0e-4            # absolute tolerance for fulfillment of stress equilibrium
-  divergence_correction:       2            # Use size-independent divergence criterion
+      eps_rel_div(P): 5.0e-4            # relative tolerance for fulfillment of stress equilibrium
-  derivative:                  continuous   # Approximation used for derivatives in Fourier space
+      eps_abs_P: 1.0e3                  # absolute tolerance for fulfillment of stress BC
-  petsc_options:               -snes_type ngmres -snes_ngmres_anderson # PetSc solver options
+      eps_rel_P: 1.0e-3                 # relative tolerance for fulfillment of stress BC
-  alpha:                       1.0          # polarization scheme parameter 0.0 < alpha < 2.0. alpha = 1.0 ==> AL scheme, alpha = 2.0 ==> accelerated scheme
+      update_gamma: false               # update Gamma-operator with current dPdF (not possible if FFT: memory_efficient == true)
-  beta:                        1.0          # polarization scheme parameter 0.0 < beta < 2.0. beta = 1.0 ==> AL scheme, beta = 2.0 ==> accelerated scheme
+      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:
-  maxCutBack:                  3            # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc)
+    N_cutback_max:        3             # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc)
-  maxStaggeredIter:            10           # max number of field level staggered iterations
+    N_staggered_iter_max: 10            # max number of field level staggered iterations
-  structorder:                 2            # order of displacement shape functions (when mesh is defined)
+    p_s:                  2             # order of displacement shape functions
-  bbarstabilisation:           false
+    p_i:                  2             # order of quadrature rule required
-  integrationorder:            2            # order of quadrature rule required (when mesh is defined)
+    bbarstabilization:    false
-  itmax:                       250          # Maximum iteration number
-  itmin:                       2            # Minimum iteration number
-  eps_struct_atol:             1.0e-10      # absolute tolerance for mechanical equilibrium
-  eps_struct_rtol:             1.0e-4       # relative tolerance for mechanical equilibrium
 
-crystallite:
+    mechanical:
-  subStepMin:                  1.0e-3       # minimum (relative) size of sub-step allowed during cutback in crystallite
+      N_iter_max:         250           # Maximum iteration number
-  subStepSize:                 0.25         # size of substep when cutback introduced in crystallite (value between 0 and 1)
+      eps_abs_div(P):     1.0e-10       # absolute tolerance for mechanical equilibrium
-  stepIncrease:                1.5          # increase of next substep size when previous substep converged in crystallite (value higher than 1)
+      eps_rel_div(P):     1.0e-4        # relative tolerance for mechanical equilibrium
-  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:
+  Marc:
-  unitlength:                  1            # physical length of one computational length unit
+    unit_length:          1.0           # physical length of one computational length unit
+
+
+homogenization:
+  mechanical:
+    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
+
+
+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
+
+    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)
+
+    eigen:
+      r_linesearch_Li:         0.5      # factor to decrease the step if Li calculation fails to converge
+      eps_rel_Li:              1.0e-6   # relative tolerance in Li residuum
+      eps_abs_Li:              1.0e-8   # absolute tolerance in Li residuum
+      N_iter_Li_max:           40       # stress loop limit for Li
+      f_update_jacobi_Li:      1        # frequency of updating the Jacobian of residuum in Li
 
 generic:
-  random_seed:                 0            # fixed seeding for pseudo-random number generator, Default 0: use random seed.
+  random_seed:                 0        # fixed seeding for pseudo-random number generator (0: use random seed)
-  residualStiffness:           1.0e-6       # non-zero residual damage.

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: 1.e-3
+dot_o_0: 1.e-3
-q: 20
+p: 20
 
 l_c: 1.0
 mu: 0.001

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

@@ -4,10 +4,11 @@ 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=1400K)
+    fit to Fig. 6 (T_min=100K, T_max=1200K)
 
-A_11: 2.068e-08
+Alpha_11: 14.9e-6
-A_11,T: 1.579e-09
+Alpha_11,T: 1.838e-08
-A_11,T^2: 3.449e-13
+Alpha_11,T^2: -2.028e-11
+Alpha_11,T^3: 9.173e-15
 
 T_ref: 293.15

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

@@ -4,4 +4,4 @@ references:
   - https://en.wikipedia.org/wiki/Thermal_expansion,
     293.15K
 
-A_11: 23.1e-6
+Alpha_11: 23.1e-6

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

@@ -4,4 +4,4 @@ references:
   - https://en.wikipedia.org/wiki/Thermal_expansion,
     293.15K
 
-A_11: 14.e-6
+Alpha_11: 14.e-6

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)
 
-A_11: 12.70371e-6
+Alpha_11: 10.2e-6
-A_11,T: 7.54e-9
+Alpha_11,T: 1.260e-08
-A_11,T^2: -1.0e-11
+Alpha_11,T^2: -1.000e-11
 
-T_ref: 273.0
+T_ref: 293.15

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

@@ -4,4 +4,4 @@ references:
   - https://en.wikipedia.org/wiki/Thermal_expansion,
     293.15K
 
-A_11: 17.e-6
+Alpha_11: 17.e-6

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

@@ -4,4 +4,4 @@ references:
   - https://en.wikipedia.org/wiki/Thermal_expansion,
     293.15K
 
-A_11: 11.8e-6
+Alpha_11: 11.8e-6

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

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

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

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

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

@@ -6,12 +6,12 @@ references:
     https://doi.org/10.1107/S0365110X62000742,
     fit to Tab. 2 (T_min=30ºC, T_max=210ºC)
 
-A_11: 1.639e-05
+Alpha_11: 16.4e-6
-A_11,T: 1.799e-08
+Alpha_11,T: 1.799e-08
-A_11,T^2: 1.734e-10
+Alpha_11,T^2: 1.734e-10
 
-A_33: 3.263e-05
+Alpha_33: 32.6e-6
-A_33,T: 1.387e-08
+Alpha_33,T: 1.387e-08
-A_33,T^2: 5.794e-10
+Alpha_33,T^2: 5.794e-10
 
 T_ref: 293.15

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

@@ -4,4 +4,4 @@ references:
   - https://en.wikipedia.org/wiki/Thermal_expansion,
     293.15K
 
-A_11: 4.5e-6
+Alpha_11: 4.5e-6

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 image description (Scilab code)
+    fit to Scilab code for generating the image (T_min=100ºC, T_max=400ºC)
 
-A_11: 11.365e-6
+Alpha_11: 10.1e-6
-A_11,T: 5.0e-9
+Alpha_11,T: 5.000e-09
 
-T_ref: 273.0
+T_ref: 293.15

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

@@ -3,21 +3,23 @@ type: Hooke
 references:
   - J.R. Neighbours and G.A. Alers,
     Physical Review 111:707-712, 1958,
-    https://doi.org/10.1103/PhysRev.111.707
+    https://doi.org/10.1103/PhysRev.111.707,
+    fit to Tab. I (T_min=100K, T_max=300K)
   - Y.A. Chang and L. Himmel,
     Journal of Applied Physics 37:3567-3572, 1966,
-    https://doi.org/10.1063/1.1708903
+    https://doi.org/10.1063/1.1708903,
+    fit to Tab. II (T_min=300K, T_max=800K)
 
-C_11: 122.9e+9
+C_11: 124.1e+9
-C_11,T: -313.5e+5
+C_11,T: -3.148e+7
-C_11,T^2: -107.3e+2
+C_11,T^2: -6.594e+3
 
-C_12: 91.55e+9
+C_12: 93.7e+9
-C_12,T: -164.1e+5
+C_12,T: -1.657e+7
-C_12,T^2: -681.6e+1
+C_12,T^2: -4.220e+3
 
-C_44: 42.63e+9
+C_44: 46.4e+9
-C_44,T: -180.5e+5
+C_44,T: -1.775e+7
-C_44,T^2: -353.8e+1
+C_44,T^2: -1.973e+3
 
-T_ref: 300
+T_ref: 293.15

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: -3.685e+7
+C_11,T: -3.691e+7
-C_11,T^2: -1.016e+4
+C_11,T^2: -9.790e+3
 
-C_12: 60.55e+9
+C_12: 60.5e+9
-C_12,T: -8.307e+6
+C_12,T: -8.412e+6
-C_12,T^2: -4.353e+3
+C_12,T^2: -3.972e+3
 
-C_44: 28.37e+9
+C_44: 28.4e+9
-C_44,T: -1.418e+7
+C_44,T: -1.413e+7
-C_44,T^2: -3.253e+3
+C_44,T^2: -3.408e+3
 
 T_ref: 293.15

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

@@ -1,11 +1,25 @@
 type: Hooke
 
 references:
-  - J.P. Hirth and J. Lothe,
+  - J.R. Neighbours and G.A. Alers,
-    Theory of Dislocations, 1982,
+    Physical Review 111:707-712, 1958,
-    John Wiley & Sons,
+    https://doi.org/10.1103/PhysRev.111.707,
-    page 837
+    fit to Tab. II (T_min=100K, T_max=300K)
+  - Y.A. Chang and L. Himmel,
+    Journal of Applied Physics 37:3567-3572, 1966,
+    https://doi.org/10.1063/1.1708903,
+    fit to Tab. III (T_min=300K, T_max=800K)
 
-C_11: 186.e+9
+C_11: 192.7e+9
-C_12: 157.e+9
+C_11,T: -3.472e+7
-C_44: 42.e+9
+C_11,T^2: 1.102e+3
+
+C_12: 163.2e+9
+C_12,T: -2.607e+7
+C_12,T^2: 2.397e+3
+
+C_44: 42.2e+9
+C_44,T: -1.172e+7
+C_44,T^2: -3.078e+3
+
+T_ref: 293.15

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

@@ -1,21 +1,25 @@
 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: 168.6e+9
+C_11: 168.9e+9
-C_11,T: -3.779e+7
+C_11,T: -3.332e+7
-C_11,T^2: -2.536e+4
+C_11,T^2: -1.074e+4
 
-C_12: 121.5e+9
+C_12: 121.8e+9
-C_12,T: -1.632e+7
+C_12,T: -1.402e+7
-C_12,T^2: -1.116e+4
+C_12,T^2: -9.003e+3
 
-C_44: 75.59e+9
+C_44: 75.8e+9
-C_44,T: -2.912e+7
+C_44,T: -2.555e+7
-C_44,T^2: -1.669e+4
+C_44,T^2: -2.188e+3
 
 T_ref: 293.15

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: 232.1e+9
+C_11: 232.2e+9
-C_11,T: -4.678e+7
+C_11,T: -4.683e+7
-C_11,T^2: -5.762e+4
+C_11,T^2: -5.988e+4
 
-C_12: 135.9e+9
+C_12: 136.4e+9
-C_12,T: -1.695e+7
+C_12,T: -1.970e+7
-C_12,T^2: 1.555e+3
+C_12,T^2: 3.760e+3
 
 C_44: 117.0e+9
-C_44,T: -2.047e+7
+C_44,T: -2.015e+7
-C_44,T^2: -2.814e+2
+C_44,T^2: -7.485e+2
 
 T_ref: 293.15

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

@@ -1,21 +1,18 @@
 type: Hooke
 
 references:
-  - Wang et al.,
+  - Z. Wang et al.,
     Materials Science and Engineering:A 674:406-412, 2016,
     https://doi.org/10.1016/j.msea.2016.08.010,
-    fitted to Tab. 2 (last 3 rows)
+    fit to Tab. 2 (last 3 rows)
 
-C_11: 243.3e+9
+C_11: 243.9e+9
-C_11,T: -6.380e+5
+C_11,T: -5.410e+7
-C_11,T^2: -8.362e+4
 
-C_12: 156.7e+9
+C_12: 157.0e+9
-C_12,T: 2.091e+7
+C_12,T: -9.352e+6
-C_12,T^2: -4.675e+4
 
-C_44: 117.8e+9
+C_44: 117.9e+9
-C_44,T: -3.800e+7
+C_44,T: -2.798e+7
-C_44,T^2: 1.587e+4
 
 T_ref: 293.15

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: 59.50e+9
+C_11: 59.5e+9
 C_11,T: -1.930e+7
 C_11,T^2: -1.215e+4
 
-C_33: 61.72e+9
+C_12: 25.6e+9
-C_33,T: -2.175e+7
-C_33,T^2: -5.624e+3
-
-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_44: 16.5e+9
+C_44,T: -1.006e+7
+C_44,T^2: -7.692e+3
+
+C_33: 61.7e+9
+C_33,T: -2.175e+7
+C_33,T^2: -5.624e+3
+
+C_13: 21.5e+9
 C_13,T: -1.921e+6
 C_13,T^2: -4.283e+3
 

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: -4.998e+7
+C_11,T: -4.967e+7
-C_11,T^2: -2.952e+4
+C_11,T^2: -3.327e+4
 
 C_12: 150.0e+9
-C_12,T: -4.269e+6
+C_12,T: -3.714e+6
-C_12,T^2: -6.429e+3
+C_12,T^2: -7.414e+3
 
 C_44: 123.7e+9
-C_44,T: -3.618e+7
+C_44,T: -3.621e+7
-C_44,T^2: -7.024e+3
+C_44,T^2: -8.017e+3
 
 T_ref: 293.15

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

@@ -3,8 +3,9 @@ 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
+    https://doi.org/10.1016/j.msea.2006.11.147,
+    Tab. 1 (averaged for bcc)
 
-C_11: 268.1e+9
+C_11: 267.9e+9
-C_12: 111.2e+9
+C_12: 110.8e+9
-C_44: 79.06e+9
+C_44: 78.9e+9

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

@@ -4,29 +4,24 @@ 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 Fig. 2 (T_min=100K, T_max=300K) and Tab. IV (C_13, T_min=77K, T_max=300K)
+    fit to Tab. IV (T_min=77K, T_max=300K)
 
-C_11: 72.90e+9
+C_11: 72.6e+9
-C_11,T: -4.399e+7
+C_11,T: -4.135e+7
-C_11,T^2: -2.645e+4
 
-C_12: 59.27e+9
+C_12: 59.4e+9
-C_12,T: 1.058e+7
+C_12,T: 6.726e+6
-C_12,T^2: 1.002e+4
 
-C_13: 35.80e+9
+C_44: 22.2e+9
+C_44,T: -1.870e+7
+
+C_33: 88.8e+9
+C_33,T: -5.381e+7
+
+C_13: 35.8e+9
 C_13,T: -2.870e+6
 
-C_33: 88.78e+9
+C_66: 24.1e+9
-C_33,T: -5.250e+7
+C_66,T: -1.709e+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

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

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

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

@@ -4,30 +4,26 @@ 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=150K, T_max=250K)
+    fit to Tab. IV (T_min=77K, T_max=923K)
-  - 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: 162.6e+9
+C_11: 162.5e+9
-C_11,T: -6.150e+7
+C_11,T: -5.915e+7
-C_11,T^2: -5.557e+2
+C_11,T^2: 1.156e+4
 
-C_33: 183.3e+9
+C_12: 91.8e+9
-C_33,T: -1.655e+07
+C_12,T: 2.192e+7
-C_33,T^2: -1.022e+04
+C_12,T^2: -1.621e+4
 
-C_44: 45.80e+9
+C_44: 46.8e+9
-C_44,T: -2.936e+07
+C_44,T: -1.857e+7
-C_44,T^2: 7.120e+02
+C_44,T^2: -3.745e+3
 
-C_12: 89.97e+9
+C_33: 180.6e+9
-C_12,T: 2.776e+6
+C_33,T: -4.110e+7
-C_12,T^2: -2.389e+4
+C_33,T^2: 7.330e+3
 
-C_13: 69.53e+9
+C_13: 68.9e+9
-C_13,T: 1.057e+7
+C_13,T: 2.965e+6
-C_13,T^2: -2.966e+3
+C_13,T^2: -5.767e+3
 
 T_ref: 293.15

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

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

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

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

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

@@ -1,20 +1,18 @@
 type: Hooke
 
 references:
-  - F.H. Featherston and J.R. Nieghbours,
+  - F.H. Featherston and J.R. Neighbours,
-    Physical Review 130(4):1324-1333,
+    Physical Review 130(4):1324-1333, 1963,
     https://doi.org/10.1103/PhysRev.130.1324,
     fit to Tab. III (T_min=100K, T_max=300K)
 
-C_11: 523.6e+9
+C_11: 524.3e+9
-C_11,T: -7.607e+7
+C_11,T: -4.794e+07
-C_11,T^2: -1.551e+5
 
 C_12: 205.1e+9
-C_12,T: -2.843e+6
+C_12,T: -2.836e+06
 
-C_44: 160.8e+9
+C_44: 160.7e+9
-C_44,T: -1.057e+7
+C_44,T: -1.269e+07
-C_44,T^2: 9.933e+3
 
 T_ref: 293.15

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,
-    http://dx.doi.org/10.1016/j.ijplas.2015.09.002
+    https://doi.org/10.1016/j.ijplas.2015.09.002
   - R. Gröger et al.,
     Acta Materialia 56(19):5412-5425, 2008,
     https://doi.org/10.1016/j.actamat.2008.07.037
@@ -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: [0.0, 0.56, 0.75] # Table 2
+a_nonSchmid_110: [0.0, 0.56, 0.75] # Tab. 2
 
 # (almost) no annhilation, adjustment needed for simulations beyond the yield point
 i_sl: [1]  # c, eq. (25)

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

@@ -12,8 +12,9 @@ output: [rho_dip, rho_mob]
 
 N_sl: [12, 12]
 
+f_edge: [1.0, 1.0]
 b_sl: [2.49e-10, 2.49e-10]
-rho_mob_0: [2.81e12, 2.8e+12]
+rho_mob_0: [2.81e+12, 2.8e+12]
 rho_dip_0: [1.0, 1.0] # not given
 v_0: [1.4e+3, 1.4e+3]
 Q_sl: [1.57e-19, 1.57e-19] # Delta_F

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

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

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

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

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

@@ -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] # Table 3.4
+h_sl-sl: [0, 0, 0.625, 0.07, 0.137, 0.137, 0.122] # Tab. 3.4
 
 chi_GB: 0.0      # full blocking at GB
 chi_surface: 1.0 # no blocking at surface

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

@@ -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] # Table 3.4
+h_sl-sl: [0, 0, 0.625, 0.07, 0.137, 0.137, 0.122] # Tab. 3.4
 
 chi_GB: 0.0      # full blocking at GB
 chi_surface: 1.0 # no blocking at surface

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

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

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

@@ -4,19 +4,16 @@ references:
   - W.F. Hosford et al.,
     Acta Metallurgica 8(3):187-199, 1960,
     https://doi.org/10.1016/0001-6160(60)90127-9,
-    fitted from Fig. 5
+    fitted to Fig. 5 ([111] and [001])
-  - U.F. Kocks,
-    Metallurgical and Materials Transactions B 1:1121–1143, 1970,
-    https://doi.org/10.1007/BF02900224
 
 output: [xi_sl, gamma_sl]
 
 N_sl: [12]
 
-n_sl: 20
+dot_gamma_0_sl: [7.5e-5]
-a_sl: 3.1
+n_sl: [20]
-h_0_sl-sl: 1.7e+8
+a_sl: [5.4]
-xi_0_sl: [5.0e+6]
+xi_0_sl: [2.69e+6]
-xi_inf_sl: [37.5e+6]
+xi_inf_sl: [67.5e+6]
-h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
+h_0_sl-sl: [0.2815e+9]
-dot_gamma_0_sl: 7.5e-5
+h_sl-sl: [1, 1, 5.123, 0.574, 1.123, 1.123, 1]

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

@@ -15,10 +15,10 @@ output: [xi_sl, gamma_sl]
 
 N_sl: [12]
 
-n_sl: 83.3
+dot_gamma_0_sl: [0.001]
-a_sl: 1.0
+n_sl: [83.3]
-h_0_sl-sl: 75.0e+6
+a_sl: [1.0]
 xi_0_sl: [26.25e+6]
 xi_inf_sl: [53.0e+6]
+h_0_sl-sl: [75.0e+6]
 h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
-dot_gamma_0_sl: 0.001

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

@@ -1,22 +1,19 @@
 type: phenopowerlaw
 
 references:
-  - T Takeuchi,
+  - T. Takeuchi,
     Transactions of the Japan Institute of Metals 16(10):629-640, 1975,
     https://doi.org/10.2320/matertrans1960.16.629,
-    fitted from Fig. 3b
+    fitted to Fig. 3b ([111] and [001])
-  - U.F. Kocks,
-    Metallurgical and Materials Transactions B 1:1121–1143, 1970,
-    https://doi.org/10.1007/BF02900224
 
 output: [xi_sl, gamma_sl]
 
 N_sl: [12]
 
-n_sl: 20
+dot_gamma_0_sl: [3.e-3]
-a_sl: 1.0
+n_sl: [20]
-h_0_sl-sl: 2.4e+8
+a_sl: [0.6]
-xi_0_sl: [1.5e+6]
+xi_0_sl: [1.6e+6]
-xi_inf_sl: [112.5e+6]
+xi_inf_sl: [96.4e+6]
-h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
+h_0_sl-sl: [0.35e+9]
-dot_gamma_0_sl: 3.e-3
+h_sl-sl: [1, 1, 5.123, 0.574, 1.123, 1.123, 1]

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

@@ -12,10 +12,10 @@ output: [xi_sl, gamma_sl]
 
 N_sl: [12, 12]
 
-n_sl: 20
+dot_gamma_0_sl: [0.001, 0.001]
-a_sl: 2.25
+n_sl: [20, 20]
-h_0_sl-sl: 1.0e+9
+a_sl: [2.25, 2.25]
 xi_0_sl: [95.e+6, 96.e+6]
 xi_inf_sl: [222.e+6, 412.e+6]
+h_0_sl-sl: [1.0e+9, 1.0e+9]
 h_sl-sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4]
-dot_gamma_0_sl: 0.001

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

@@ -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
+a_sl: [2.25, 2.25, 2.25, 1, 2.25]
-dot_gamma_0_sl: 0.001
+dot_gamma_0_sl: [0.001, 0.001, 0.001, 0, 0.001]
-dot_gamma_0_tw: 0.001
+dot_gamma_0_tw: [0.001, 0, 0.001]
-n_sl: 20
+n_sl: [20, 20, 20, 1, 20]
-n_tw: 20
+n_tw: [20, 1, 20]
-f_sat_sl-tw: 10.0
+f_sat_sl-tw: [10.0, 10.0, 10.0, 0, 10.0]
 
-h_0_sl-sl: 500.0e+6
+h_0_sl-sl: [0.5e+9, 0.5e+9, 0.5e+9, 0, 0.5e+9]
-h_0_tw-tw:  50.0e+6
+h_0_tw-tw: [50.0e+6, 0, 50.0e+6]
-h_0_tw-sl: 150.0e+6
+h_0_tw-sl: [0.15e+9, 0, 0.15e+9]
 h_sl-sl: [+1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
           +1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0, -1.0,
           -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
           -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
           -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,  1.0,  1.0,  1.0,  1.0,
-          +1.0,  1.0, -1.0, -1.0, -1.0, -1.0,  1.0,  1.0,  1.0,  1.0,
+          +1.0,  1.0, -1.0, -1.0, -1.0, -1.0,  1.0,  1.0,  1.0, -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]  # 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,

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

@@ -4,17 +4,16 @@ references:
   - K.M. Jackson and C. Lang,
     Platinum Metals Review 50:15-19, 2006,
     https://doi.org/10.1595/147106705X93359,
-    fitted from Fig. 5 (Pt-5% Cu recrystallised)
+    fitted to Fig. 5 (Pt-5% Cu recrystallised)
-  - U.F. Kocks,
+
-    Metallurgical and Materials Transactions B 1:1121–1143, 1970,
+output: [xi_sl, gamma_sl]
-    https://doi.org/10.1007/BF02900224
 
 N_sl: [12]
 
-n_sl: 1.6
+dot_gamma_0_sl: [0.001]
-a_sl: 0.8
+n_sl: [20]
-h_0_sl-sl: 300.0e+6
+a_sl: [0.9]
-xi_0_sl: [150.0e+6]
+xi_0_sl: [0.114e+9]
-xi_inf_sl: [500.0e+6]
+xi_inf_sl: [0.207e+9]
-h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
+h_0_sl-sl: [0.7812e+9]
-dot_gamma_0_sl: 0.0001
+h_sl-sl: [1, 1, 5.123, 0.574, 1.123, 1.123, 1]

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
+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
+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: 20.0e+6
+h_0_sl-sl: [20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 0.0, 0.0, 20e+6]
 xi_0_sl:   [8.5e+6,  4.3e+6, 10.4e+6, 4.5e+6,  5.6e+6,  5.1e+6,  7.4e+6, 15.0e+6, 6.6e+6, 0.0, 0.0, 12.0e+6]
 xi_inf_sl: [11.0e+6, 9.0e+6, 11.0e+6, 9.0e+6, 10.0e+6, 10.0e+6, 10.0e+6, 10.0e+6, 9.0e+6, 0.0, 0.0, 13.0e+6]
 h_sl-sl: [+1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
@@ -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
+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]

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>
 
-n_sl: 20
+dot_gamma_0_sl: [0.001, 0.001, 0.0, 0.001]
-a_sl: 2.0
+n_sl: [20, 20, 1, 20]
-dot_gamma_0_sl: 0.001
+a_sl: [2.0, 2.0, 1.0, 2.0]
-h_0_sl-sl: 200.e+6
 
 # C. Zambaldi et al.:
-xi_0_sl:   [349.e+6, 150.e+6, 0.0, 1107.e+6]
+xi_0_sl:   [0.349e+9, 0.15e+9, 0.0, 1.107e+9]
-xi_inf_sl: [568.e+6, 150.e+7, 0.0, 3420.e+6]
+xi_inf_sl: [0.568e+9, 1.50e+9, 0.0, 3.420e+9]
 # 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,

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

@@ -1,12 +1,14 @@
 # Tasan et.al. 2015 Acta Materalia
 # Tasan et.al. 2015 International Journal of Plasticity
 # Diehl et.al. 2015 Meccanica
-N_sl: [12, 12]
-a_sl: 2.0
-dot_gamma_0_sl: 0.001
-h_0_sl-sl: 563.0e+9
-h_sl-sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4]
-n_sl: 20
 type: phenopowerlaw
+
+N_sl: [12, 12]
+
+dot_gamma_0_sl: [0.001, 0.001]
+n_sl: [20, 20]
+a_sl: [2.0, 2.0]
 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]

examples/config/phase/thermal/Al.yaml

@@ -7,9 +7,11 @@ references:
 
 output: [T]
 
-K_11: 2.380e+2
+K_11: 2.374e+2
-K_11,T: 2.068e-3
+K_11,T: 8.952e-3
-K_11,T^2: -7.765e-5
+K_11,T^2: 2.650e-5
+K_11,T^3: -5.687e-7
+K_11,T^4: 6.407e-10
 
 T_ref: 293.15
 

examples/config/phase/thermal/Cu.yaml

@@ -2,14 +2,16 @@ 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=1000, T_min=200K, T_max=1000K)
+    fit to Tab. 2.4.1 (RRR=300, T_min=150K, T_max=1000K)
   - https://www.mit.edu/~6.777/matprops/copper.htm
 
 output: [T]
 
-K_11: 4.039e+2
+K_11: 4.005e+2
-K_11,T: -8.119e-2
+K_11,T: -1.075e-1
-K_11,T^2: 1.454e-5
+K_11,T^2: 3.293e-4
+K_11,T^3: -7.533e-7
+K_11,T^4: 5.223e-10
 
 T_ref: 293.15
 

examples/config/phase/thermal/Fe.yaml

@@ -2,14 +2,15 @@ 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=200K, T_max=1000K)
+    fit to Tab. 4.4.1 (RRR=300, T_min=150K, T_max=1000K)
   - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
 
 output: [T]
 
-K_11: 8.055e+1
+K_11: 8.034e+1
-K_11,T: -1.051e-1
+K_11,T: -1.216e-1
-K_11,T^2: 5.464e-5
+K_11,T^2: 1.327e-4
+K_11,T^3: -7.993e-8
 
 T_ref: 293.15
 

examples/config/phase/thermal/Ni.yaml

@@ -2,14 +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. 35R (T_min=150K, T_max=500K)
+    fit to Tab. 35R (T_min=80K, T_max=500K)
   - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
 
 output: [T]
 
-K_11: 9.132e+1
+K_11: 9.311e+1
-K_11,T: -1.525e-1
+K_11,T: -8.719e-2
-K_11,T^2: 3.053e-4
+K_11,T^2: -3.793e-4
+K_11,T^3: -4.003e-6
+K_11,T^4: 2.676e-8
 
 T_ref: 293.15
 

examples/config/phase/thermal/Sn-beta.yaml

@@ -2,18 +2,22 @@ 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=100K, T_max=400K)
+    fit to Tab. 61R (T_min=80K, T_max=500K)
   - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
 
 output: [T]
 
-K_11: 7.414e+1
+K_11: 7.495e+1
-K_11,T: -6.465e-2
+K_11,T: -5.646e-2
-K_11,T^2: 2.066e-4
+K_11,T^2: 1.420e-5
+K_11,T^3: -5.390e-7
+K_11,T^4: 4.012e-9
 
-K_33: 5.147e+1
+K_33: 5.204e+1
-K_33,T: -4.506e-2
+K_33,T: -3.940e-2
-K_33,T^2: 1.435e-4
+K_33,T^2: 7.037e-6
+K_33,T^3: -3.738e-7
+K_33,T^4: 2.873e-9
 
 T_ref: 293.15
 

examples/config/phase/thermal/W.yaml

@@ -2,14 +2,16 @@ 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=200K, T_max=1000K)
+    fit to Tab. 5.4.1 (RRR=300, T_min=100K, T_max=2000K)
   - https://www.mit.edu/~6.777/matprops/tungsten.htm
 
 output: [T]
 
-K_11: 1.758e+2
+K_11: 1.750e+2
-K_11,T: -1.605e-1
+K_11,T: -1.809e-1
-K_11,T^2: 1.160e-4
+K_11,T^2: 2.257e-4
+K_11,T^3: -1.395e-7
+K_11,T^4: 3.192e-11
 
 T_ref: 293.15
 

examples/config/phase/thermal/source/externalheat_ramp-and-hold.yaml

@@ -1,4 +1,4 @@
 type: externalheat
 
-f_T: [1, 1, 0, 0]
+f: [1, 1, 0, 0]
-t_n: [0, 500, 500.001, 1000]
+t: [0, 500, 500.001, 1000]

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
+        dot_gamma_0_sl: [0.001]
-        h_0_sl-sl: 75.e+6
+        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]

examples/grid/numerics.yaml

@@ -1,3 +1,5 @@
+solver:
   grid:
-  itmin: 4
+    mechanical:
-  itmax: 40
+      N_iter_min: 4
+      N_iter_max: 40

examples/mesh/cube_3grains.msh

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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
+        dot_gamma_0_sl: [0.001]
-        h_0_sl-sl: 75.e+6
+        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]
@@ -28,101 +28,6 @@ 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:
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examples/mesh/monocrystal.msh

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+$EndElements

examples/mesh/tensionY_mono.yaml

@@ -0,0 +1,22 @@
+---
+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

examples/mesh/tensionZ.load

@@ -1,13 +0,0 @@
-#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

examples/mesh/tensionZ_3g.yaml

@@ -0,0 +1,22 @@
+---
+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

examples/mesh/tensionZ_5g.yaml

@@ -0,0 +1,22 @@
+---
+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

install/MarcMentat/2020/Marc_tools/include_linux64.patch

@@ -46,7 +46,7 @@
 +
 +# determine DAMASK version
 +if test -n "$DAMASK_USER"; then
-+  DAMASKROOT=`dirname $DAMASK_USER`/..
++  DAMASKROOT=`dirname $DAMASK_USER`/../..
 +  read DAMASKVERSION < $DAMASKROOT/VERSION
 +  DAMASKVERSION="'"$DAMASKVERSION"'"
 +else

install/MarcMentat/2020/Marc_tools/run_damask_hmp.patch

@@ -251,7 +251,7 @@
 -         usersub=$usersubname
 -        fi
 -
-+        userobj=$usermoext.o
++        userobj=$usernoext.o
      fi
      cat > $jid.runmarcscript << END4
      if test "$user"

install/MarcMentat/2020/Marc_tools/run_damask_lmp.patch

@@ -251,7 +251,7 @@
 -         usersub=$usersubname
 -        fi
 -
-+        userobj=$usermoext.o
++        userobj=$usernoext.o
      fi
      cat > $jid.runmarcscript << END4
      if test "$user"

install/MarcMentat/2020/Marc_tools/run_damask_mp.patch

@@ -251,7 +251,7 @@
 -         usersub=$usersubname
 -        fi
 -
-+        userobj=$usermoext.o
++        userobj=$usernoext.o
      fi
      cat > $jid.runmarcscript << END4
      if test "$user"

install/MarcMentat/2020/Mentat_menus/job_run.ms.patch

@@ -66,7 +66,7 @@
 +  label {
 +   position -32 +6
 +   size 12 6
-+   text "O2 / OpenMP"
++   text "O3 / OpenMP"
 +   border_width 1
 +   border_color black
 +  }

install/MarcMentat/2021.2/Marc_tools/include_linux64.patch

@@ -46,7 +46,7 @@
 +
 +# determine DAMASK version
 +if test -n "$DAMASK_USER"; then
-+  DAMASKROOT=`dirname $DAMASK_USER`/..
++  DAMASKROOT=`dirname $DAMASK_USER`/../..
 +  read DAMASKVERSION < $DAMASKROOT/VERSION
 +  DAMASKVERSION="'"$DAMASKVERSION"'"
 +else

install/MarcMentat/2021.2/Marc_tools/run_damask_hmp.patch

@@ -284,7 +284,7 @@
 -         usersub=$usersubname
 -        fi
 -
-+        userobj=$usermoext.o
++        userobj=$usernoext.o
      fi
      cat > $jid.runmarcscript << END4
      if test "$user"

install/MarcMentat/2021.2/Marc_tools/run_damask_lmp.patch

@@ -284,7 +284,7 @@
 -         usersub=$usersubname
 -        fi
 -
-+        userobj=$usermoext.o
++        userobj=$usernoext.o
      fi
      cat > $jid.runmarcscript << END4
      if test "$user"

install/MarcMentat/2021.2/Marc_tools/run_damask_mp.patch

@@ -284,7 +284,7 @@
 -         usersub=$usersubname
 -        fi
 -
-+        userobj=$usermoext.o
++        userobj=$usernoext.o
      fi
      cat > $jid.runmarcscript << END4
      if test "$user"

install/MarcMentat/2021.2/Mentat_menus/job_run.ms.patch

@@ -65,7 +65,7 @@
 +  label {
 +   position -32 +6
 +   size 12 6
-+   text "O2 / OpenMP"
++   text "O3 / OpenMP"
 +   border_width 1
 +   border_color black
 +  }

install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch

@@ -50,7 +50,7 @@
 
 +# determine DAMASK version
 +if test -n "$DAMASK_USER"; then
-+  DAMASKROOT=`dirname $DAMASK_USER`/..
++  DAMASKROOT=`dirname $DAMASK_USER`/../..
 +  read DAMASKVERSION < $DAMASKROOT/VERSION
 +  DAMASKVERSION="'"$DAMASKVERSION"'"
 +else

install/MarcMentat/2021.3.1/Marc_tools/run_damask_hmp.patch

@@ -283,7 +283,7 @@
 -         usersub=$usersubname
 -        fi
 -
-+        userobj=$usermoext.o
++        userobj=$usernoext.o
      fi
      cat > $jid.runmarcscript << END4
      if test "$user"

install/MarcMentat/2021.3.1/Marc_tools/run_damask_lmp.patch

@@ -283,7 +283,7 @@
 -         usersub=$usersubname
 -        fi
 -
-+        userobj=$usermoext.o
++        userobj=$usernoext.o
      fi
      cat > $jid.runmarcscript << END4
      if test "$user"

install/MarcMentat/2021.3.1/Marc_tools/run_damask_mp.patch

@@ -301,7 +301,7 @@
 -         usersub=$usersubname
 -        fi
 -
-+        userobj=$usermoext.o
++        userobj=$usernoext.o
      fi
      cat > $jid.runmarcscript << END4
      if test "$user"

install/MarcMentat/2021.3.1/Mentat_menus/job_run.ms.patch

@@ -67,7 +67,7 @@
 +  label {
 +   position -32 +6
 +   size 12 6
-+   text "O2 / OpenMP"
++   text "O3 / OpenMP"
 +   border_width 1
 +   border_color black
 +  }

install/MarcMentat/2022.1/Marc_tools/include_linux64.patch

@@ -40,7 +40,7 @@
  
 +# determine DAMASK version
 +if test -n "$DAMASK_USER"; then
-+  DAMASKROOT=`dirname $DAMASK_USER`/..
++  DAMASKROOT=`dirname $DAMASK_USER`/../..
 +  read DAMASKVERSION < $DAMASKROOT/VERSION
 +  DAMASKVERSION="'"$DAMASKVERSION"'"
 +else

install/MarcMentat/2022.1/Marc_tools/run_damask_hmp.patch

@@ -228,7 +228,7 @@
 -         usersub=$usersubname
 -        fi
 -
-+        userobj=$usermoext.o
++        userobj=$usernoext.o
      fi
      cat > $jid.runmarcscript << END4
      if test "$user"