Merge branch 'housekeeping_2025-05-31' into 'development'

Housekeeping 2025 05 31

See merge request damask/DAMASK!1082

Author: Aadhi2012

.github/workflows/Fortran.yml

@@ -2,7 +2,7 @@ name: Grid and Mesh Solver
 on: [push]
 
 env:
-  PETSC_VERSION: '3.23.1'
+  PETSC_VERSION: '3.23.3'
   HOMEBREW_NO_ANALYTICS: 'ON'     # Make Homebrew installation a little quicker
   HOMEBREW_NO_AUTO_UPDATE: 'ON'
   HOMEBREW_NO_BOTTLE_SOURCE_FALLBACK: 'ON'
@@ -17,7 +17,7 @@ jobs:
 
     strategy:
       matrix:
-        gcc_v: [11, 12, 13]
+        gcc_v: [11, 12, 13, 14, 15]
       fail-fast: false
 
     env:

.gitlab-ci.yml

@@ -2,8 +2,8 @@
 stages:
   - processing
   - core
-  - finalize
-
+  - update_repositories
+  - documentation
 
 ###################################################################################################
 variables:
@@ -14,16 +14,16 @@ variables:
   # ===============================================================================================
   # Shortcut names
   # ===============================================================================================
-  MARC_VERSION: "2024.1"
-  PETSC_GCC_LATEST: "2025.05.27"
-  PETSC_ONEAPI_LATEST: "2025.04.30"
+  MARC_VERSION: '2024.1'
+  PETSC_GCC_LATEST: '2025.05.27'
+  PETSC_ONEAPI_LATEST: '2025.04.30'
 
 
 ###################################################################################################
 # https://docs.gitlab.com/ci/yaml/workflow
 workflow:
   rules:
-    - if: $CI_PIPELINE_SOURCE == "merge_request_event"
+    - if: $CI_PIPELINE_SOURCE == 'merge_request_event'
     - if: $CI_COMMIT_BRANCH && $CI_OPEN_MERGE_REQUESTS
       when: never
     - if: $CI_COMMIT_BRANCH
@@ -55,7 +55,6 @@ workflow:
 
 mypy:
   extends: .python_default
-  needs: []
   script:
     - cd python
     - mypy damask
@@ -241,10 +240,10 @@ Marc_patch:
   script:
     - source env/DAMASK.sh
     - export TMPDIR=/tmp
-    - python3 install/MarcMentat/MSC_modifications.py --editor=gted --marc-version="${MARC_VERSION}" --damask-root="${CI_PROJECT_DIR}" --marc-root=/opt/msc
-    - test -f "/opt/msc/mentat${MARC_VERSION}/bin/kill6"
+    - python3 install/MarcMentat/MSC_modifications.py --editor=gted --marc-version=${MARC_VERSION} --damask-root=${CI_PROJECT_DIR} --marc-root=/opt/msc
+    - test -f /opt/msc/mentat${MARC_VERSION}/bin/kill6
     - cd examples/Marc && python3 -c "import damask;damask.solver.Marc(version=${MARC_VERSION}).submit_job('r-value','texture',True,'h')"
-    - test -f "${CI_PROJECT_DIR}/src/Marc/DAMASK_Marc.marc" || { echo "Marc simulation failed, DAMASK_Marc.marc not generated"; exit 1; }
+    - test -f ${CI_PROJECT_DIR}/src/Marc/DAMASK_Marc.marc || { echo 'Marc simulation failed, DAMASK_Marc.marc not generated'; exit 1; }
 
 Marc_compile:
   stage: core
@@ -320,26 +319,10 @@ grid_performance:
     untracked: true
     paths: [performance.txt]
 
-
 ###################################################################################################
-update_website_master:
-  stage: finalize
-  trigger:
-    project: damask/website
-    branch: master
-  only:
-    - development
-
-update_website_3.0:
-  stage: finalize
-  trigger:
-    project: damask/website
-    branch: "3.0"
-  only:
-    - "3.0"
 
 update_statistics:
-  stage: finalize
+  stage: update_repositories
   tags:
     - matesting_bare-metal  # could be any runner, needs git and should be fast to set up
   dependencies:
@@ -351,11 +334,10 @@ update_statistics:
     - git add performance.txt
     - git commit -m ${CI_PIPELINE_ID}_${CI_COMMIT_SHA}
     - git push
-  only:
-    - development
+  rules: [if: $CI_COMMIT_BRANCH == 'development']
 
 update_revision:
-  stage: finalize
+  stage: update_repositories
   tags:
     - matesting_bare-metal  # could be any runner, needs git and should be fast to set up
   script:
@@ -365,7 +347,22 @@ update_revision:
     - echo ${VERSION:1} > VERSION
     - >
        git diff-index --quiet HEAD ||
-       git commit VERSION -m "[skip ci] updated version information after successful test of $VERSION"
+       git commit VERSION -m "[skip ci] updated version information after successful test of ${VERSION}"
     - if [ ${CI_COMMIT_SHA} == $(git rev-parse HEAD^) ]; then git push --atomic --no-verify origin HEAD:development HEAD:master; fi
-  only:
-    - development
+  rules: [if: $CI_COMMIT_BRANCH == 'development']
+
+###################################################################################################
+
+publish_website_master:
+  stage: documentation
+  trigger:
+    project: damask/website
+    branch: master
+  rules: [if: $CI_COMMIT_BRANCH == 'development']
+
+publish_website_3.0:
+  stage: documentation
+  trigger:
+    project: damask/website
+    branch: '3.0'
+  rules: [if: $CI_COMMIT_BRANCH == '3.0']

.gitlab/issue_templates/new_release.md

@@ -5,6 +5,8 @@ Detailed instructions for each step are documented in the [wiki](https://git.dam
 1. [ ] Update repository
 1. [ ] Create and upload tarball
 1. [ ] Create GitLab release
+1. [ ] Create GitHub release
+1. [ ] Fix Zenodo release
 1. [ ] Update examples repository
 1. [ ] Update website
 1. Packages

CITATION.cff

@@ -61,7 +61,7 @@ identifiers:
     description: >-
       D. Otto de Mentock et al.: A Python Library for Pre-
       and Post-Processing of DAMASK Simulations
-repository-code: 'https://github.com/eisenforschung/damask'
+repository-code: 'https://github.com/damask-multiphysics/DAMASK'
 url: 'https://damask-multiphysics.org'
 repository: 'https://doi.org/10.5281/zenodo.14586837'
 abstract: >-
@@ -85,9 +85,9 @@ keywords:
   - simulation
   - multi-physics
 license: AGPL-3.0-or-later
-commit: 06c6851a3f2ef5dd6e57fb7475cf646312176876
-version: 3.0.1
-date-released: '2024-10-18'
+commit: 810df52f6d98c0a3603c0fc88b9912c450b56e06
+version: 3.0.2
+date-released: '2024-06-09'
 preferred-citation:
   type: article
   authors:

CMakeLists.txt

@@ -17,49 +17,53 @@ pkg_get_variable(CMAKE_Fortran_COMPILER PETSc fcompiler)
 pkg_get_variable(CMAKE_C_COMPILER PETSc ccompiler)
 pkg_get_variable(CMAKE_CXX_COMPILER PETSc cxxcompiler)
 
+# Get version
+file(STRINGS ${PROJECT_SOURCE_DIR}/VERSION DAMASK_VERSION_STRING)
+string(REPLACE "-" ";" DAMASK_VERSION_LIST "${DAMASK_VERSION_STRING}")
+list(LENGTH DAMASK_VERSION_LIST CHUNKS)
+if(CHUNKS GREATER 2)
+  list(GET DAMASK_VERSION_LIST 0 DAMASK_VERSION_MAIN)
+  list(GET DAMASK_VERSION_LIST 1 DAMASK_VERSION_TWEAK)
+  list(GET DAMASK_VERSION_LIST 2 PROJECT_VERSION_HASH)
+  set(DAMASK_VERSION_CMAKE "${DAMASK_VERSION_MAIN}.${DAMASK_VERSION_TWEAK}")
+else()
+  set(DAMASK_VERSION_CMAKE "${DAMASK_VERSION_STRING}")
+endif()
 # Solver determines name of project
 string(TOUPPER "${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-multiphysics.org LANGUAGES Fortran C CXX)
+  project("damask-${DAMASK_SOLVER_LOWER}"
+          DESCRIPTION "${DAMASK_SOLVER_LOWER} solver for DAMASK"
+          HOMEPAGE_URL https://damask-multiphysics.org
+          LANGUAGES Fortran C CXX VERSION "${DAMASK_VERSION_CMAKE}")
 else()
   message(FATAL_ERROR "Invalid solver: DAMASK_SOLVER=${DAMASK_SOLVER}")
 endif()
 add_definitions("-D${DAMASK_SOLVER_UPPER}")
 
 set(CMAKE_Fortran_PREPROCESS "ON")
 
-# EXPERIMENTAL: This might help to detect HDF5 and FFTW3 in the future if PETSc is not aware of them
+# EXPERIMENTAL: This might help to detect external packages in 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(LAPACK lapack)
 find_package(Boost)
 if(DAMASK_SOLVER_UPPER STREQUAL "GRID")
   pkg_check_modules(zlib zlib)
+  pkg_check_modules(FFTW3 fftw3)
 endif()
 
-file(STRINGS ${PROJECT_SOURCE_DIR}/VERSION DAMASK_VERSION)
-string(REPLACE "." ";" DAMASK_VERSION_LIST "${DAMASK_VERSION}")
-list(GET DAMASK_VERSION_LIST 0 DAMASK_VERSION_MAJOR)
-list(GET DAMASK_VERSION_LIST 1 DAMASK_VERSION_MINOR)
-list(GET DAMASK_VERSION_LIST 2 DAMASK_VERSION_PATCH)
-string(REPLACE "-" ";" DAMASK_VERSION_PATCH_LIST "${DAMASK_VERSION_PATCH}")
-list(LENGTH DAMASK_VERSION_PATCH_LIST PATCH_CHUNKS)
-if(PATCH_CHUNKS GREATER 1)
-    list(GET DAMASK_VERSION_PATCH_LIST 0 DAMASK_VERSION_PATCH)
-    list(GET DAMASK_VERSION_PATCH_LIST 2 DAMASK_VERSION_HASH)
-endif()
-
-message("\nBuilding ${CMAKE_PROJECT_NAME} ${DAMASK_VERSION}\n")
+message("\nBuilding ${CMAKE_PROJECT_NAME} ${DAMASK_VERSION_STRING}\n")
 
 add_definitions(-DPETSC)
-add_definitions(-DDAMASK_VERSION="${DAMASK_VERSION}")
-add_definitions(-DDAMASK_VERSION_MAJOR="${DAMASK_VERSION_MAJOR}")
-add_definitions(-DDAMASK_VERSION_MINOR="${DAMASK_VERSION_MINOR}")
-add_definitions(-DDAMASK_VERSION_PATCH="${DAMASK_VERSION_PATCH}")
-if(DEFINED DAMASK_VERSION_HASH)
-  add_definitions(-DDAMASK_VERSION_HASH="${DAMASK_VERSION_HASH}")
+add_definitions(-DDAMASK_VERSION="${DAMASK_VERSION_STRING}")
+add_definitions(-DDAMASK_VERSION_MAJOR="${PROJECT_VERSION_MAJOR}")
+add_definitions(-DDAMASK_VERSION_MINOR="${PROJECT_VERSION_MINOR}")
+add_definitions(-DDAMASK_VERSION_PATCH="${PROJECT_VERSION_PATCH}")
+if(DEFINED PROJECT_VERSION_HASH)
+  add_definitions(-DDAMASK_VERSION_HASH="${PROJECT_VERSION_HASH}")
 endif()
 
 add_definitions(-DCMAKE_SYSTEM_NAME="${CMAKE_SYSTEM_NAME}")
@@ -169,7 +173,8 @@ 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 ${PETSC_EXTERNAL_LIB}")
+set(CMAKE_Fortran_LINK_EXECUTABLE "${CMAKE_Fortran_LINK_EXECUTABLE} <LINK_FLAGS> <FLAGS> <OBJECTS> -o <TARGET> <LINK_LIBRARIES> -L${PETSC_LIBRARY_DIRS} -lpetsc ${PETSC_EXTERNAL_LIB}")
+
 if(DAMASK_SOLVER_UPPER STREQUAL "GRID")
   set(CMAKE_Fortran_LINK_EXECUTABLE "${CMAKE_Fortran_LINK_EXECUTABLE} -lz")
 endif()

PRIVATE

@@ -17,7 +17,15 @@ elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
   set (OPTIMIZATION_FLAGS "-O3 -march=native -funroll-loops -ftree-vectorize -flto")
 endif ()
 
-set (STANDARD_CHECK "-std=f2018 -pedantic-errors" )
+if (CMAKE_Fortran_COMPILER_VERSION VERSION_LESS 14)
+  set (STANDARD_CHECK "-std=f2018 -pedantic-errors" )
+else ()
+  set (STANDARD_CHECK "-std=f2023 -pedantic-errors" )
+endif ()
+
+if (CMAKE_Fortran_COMPILER_VERSION VERSION_LESS 12)
+  add_definitions(-DOLD_STYLE_C_TO_FORTRAN_STRING)
+endif ()
 
 #------------------------------------------------------------------------------------------------
 # Fine tuning compilation options

cmake/Compiler-GNU.cmake

@@ -86,10 +86,10 @@
     ],
     "codeRepository": "https://github.com/damask-multiphysics/DAMASK.git",
     "dateCreated": "2007-03-20",
-    "dateModified": "2024-10-18",
+    "dateModified": "2025-06-09",
     "datePublished": "2012-11-15",
     "description": "DAMASK® is a unified multi-physics crystal plasticity simulation package. The solution of continuum mechanical boundary value problems requires a constitutive response that connects deformation and stress at each material point. This problem is solved in DAMASK on the basis of crystal plasticity using a variety of constitutive models and homogenization approaches. However, treating mechanics in isolation is no longer sufficient to study emergent advanced high-strength materials. In these materials, deformation happens interrelated with displacive phase transformation, significant heating, and potential damage evolution. Therefore, DAMASK is capable of handling multi-physics problems. Following a modular approach, additional field equations are solved in a fully coupled way using a staggered approach.",
-    "downloadUrl": "https://damask-multiphysics.org/download/damask-3.0.1.tar.xz",
+    "downloadUrl": "https://damask-multiphysics.org/download/damask-3.0.2.tar.xz",
     "identifier": "10.5281/zenodo.14586837",
     "keywords": [
         "crystal plasticity",
@@ -108,7 +108,7 @@
         "Python"
     ],
     "softwareRequirements": "PETSc, FFTW, zlib, HDF5, Python, pandas, NumPy, SciPy, h5py, VTK, Matplotlib, PyYAML",
-    "version": "3.0.1",
+    "version": "3.0.2",
     "developmentStatus": "active",
     "referencePublication": "https://doi.org/10.1016/j.commatsci.2018.04.030"
 }

codemeta.json

@@ -192,7 +192,7 @@ def __ne__(self,
         other : Orientation
             Orientation to check for equality.
         """
-        return np.logical_not(self==other)
+        return np.logical_not(self==other) if isinstance(other, Orientation) else NotImplemented
 
 
     def isclose(self: MyType,

python/damask/_orientation.py

@@ -169,7 +169,7 @@ def __ne__(self,
         other : Rotation
             Rotation to check for inequality.
         """
-        return np.logical_not(self==other)
+        return np.logical_not(self==other) if isinstance(other, Rotation) else NotImplemented
 
 
     def isclose(self: MyType,
@@ -238,17 +238,16 @@ def shape(self) -> tuple[int, ...]:
         return self.quaternion[...,0].shape
 
 
-    def __array__(self,dtype = None,copy: Optional[bool] = None) -> np.ndarray:
+    def __array__(self: MyType,
+                  dtype: Optional[npt.DTypeLike] = None,
+                  *,
+                  copy: Optional[bool] = None) -> np.ndarray:
         """Initializer for numpy."""
-        if dtype is None or dtype == self.quaternion.dtype:
-            return self.quaternion.copy() if copy is True else self.quaternion
-        elif copy is not False:
-            return self.quaternion.astype(dtype)
-        else:
-           raise ValueError("`copy=False` isn't supported for mismatching `dtype`")
+        return self.quaternion.__array__(dtype) if np.lib.NumpyVersion(np.__version__) < '2.0.0' else \
+               self.quaternion.__array__(dtype,copy=copy)                                           # type: ignore[arg-type]
 
 
-    def __len__(self) -> int:
+    def __len__(self: MyType) -> int:
         """
         Return len(self).