Update documentation and parallelise viability

.github/ISSUE_TEMPLATE/bug_report.yaml

@@ -55,6 +55,7 @@ body:
       options:
         - label: fpm
         - label: cmake
+        - label: pip
   - type: textarea
     id: additional
     attributes:

.github/workflows/cmake.yml

@@ -48,7 +48,7 @@ jobs:
     steps:
       - name: checkout repo
         uses: actions/checkout@v4
-      
+
       - name: actions-setup-python ${{ matrix.python-version }}
         uses: actions/setup-python@v5
         with:
@@ -58,25 +58,29 @@ jobs:
         uses: jwlawson/actions-setup-cmake@v2.0.1
         with:
           cmake-version: '3.24.x'
-            
+
       - uses: fortran-lang/setup-fortran@v1
         id: setup-fortran
         with:
           compiler: ${{ matrix.toolchain.fortran-compiler }}
           version: ${{ matrix.toolchain.fc-version }}
-          
+
       - name: Install gcovr
         run: |
           pip --version
           pip install gcovr
-        
+
       - name: Install python dependencies
         run: |
           python --version
           python -m pip install pip-tools
           python -m piptools compile -o requirements.txt pyproject.toml --all-build-deps
           python -m pip install -r requirements.txt
 
+      - name: Install OpenMP runtime (Linux only)
+        if: runner.os == 'Linux'
+        run: sudo apt-get update && sudo apt-get install -y libgomp1
+
       - name: Compile
         run: |
           cmake --version
@@ -92,7 +96,7 @@ jobs:
         run: |
           ${{ env.FC }} --version
           ctest
-          
+
   build-and-test-cmake-release:
     environment:
       name: github-pages
@@ -115,7 +119,7 @@ jobs:
     steps:
       - name: checkout repo
         uses: actions/checkout@v4
-      
+
       - name: actions-setup-python ${{ matrix.python-version }}
         uses: actions/setup-python@v5
         with:
@@ -125,20 +129,24 @@ jobs:
         uses: jwlawson/actions-setup-cmake@v2.0.1
         with:
           cmake-version: '3.24.x'
-            
+
       - uses: fortran-lang/setup-fortran@v1
         id: setup-fortran
         with:
           compiler: ${{ matrix.toolchain.fortran-compiler }}
           version: ${{ matrix.toolchain.fc-version }}
-          
+
       - name: Install python dependencies
         run: |
           python --version
           python -m pip install pip-tools
           python -m piptools compile -o requirements.txt pyproject.toml --all-build-deps
           python -m pip install -r requirements.txt
 
+      - name: Install OpenMP runtime (Linux only)
+        if: runner.os == 'Linux'
+        run: sudo apt-get update && sudo apt-get install -y libgomp1
+
       - name: Compile
         run: |
           cmake --version
@@ -154,5 +162,3 @@ jobs:
         run: |
           ${{ env.FC }} --version
           ctest
-
-

.github/workflows/fpm.yml

@@ -23,7 +23,7 @@ permissions:
 concurrency:
   group: fpm
   cancel-in-progress: false
-  
+
 jobs:
   build-and-test-fpm-debug:
     environment:
@@ -53,12 +53,16 @@ jobs:
       with:
         compiler: ${{ matrix.toolchain.compiler }}
         version: ${{ matrix.toolchain.version }}
-          
+
     - uses: fortran-lang/setup-fpm@v5
       id: setup-fpm
       with:
         fpm-version: "v0.10.0"
-
+
+    - name: Install OpenMP runtime (Linux only)
+      if: runner.os == 'Linux'
+      run: sudo apt-get update && sudo apt-get install -y libgomp1
+
     - name: Compile
       run: |
         ${{ env.FC }} --version
@@ -91,18 +95,22 @@ jobs:
     steps:
     - name: checkout repo
       uses: actions/checkout@v4
-        
+
     - uses: fortran-lang/setup-fortran@v1
       id: setup-fortran
       with:
         compiler: ${{ matrix.toolchain.compiler }}
         version: ${{ matrix.toolchain.version }}
-          
+
     - uses: fortran-lang/setup-fpm@v5
       id: setup-fpm
       with:
         fpm-version: "v0.10.0"
 
+    - name: Install OpenMP runtime (Linux only)
+      if: runner.os == 'Linux'
+      run: sudo apt-get update && sudo apt-get install -y libgomp1
+
     - name: Compile
       run: |
         ${{ env.FC }} --version
@@ -111,4 +119,4 @@ jobs:
     - name: Test
       run: |
         ${{ env.FC }} --version
-        fpm test --profile release --compiler ${{ env.FC }}
+        fpm test --profile release --compiler ${{ env.FC }}

.github/workflows/publish-to-test-pypi.yml

@@ -88,6 +88,13 @@ jobs:
         compiler: ${{ matrix.toolchain.fortran-compiler }}
         version: ${{ matrix.toolchain.fc-version }}
 
+    - name: Install OpenMP runtime (Linux only)
+      if: runner.os == 'Linux'
+      run: sudo apt-get update && sudo apt-get install -y libgomp1
+
+    - name: Install OpenMP runtime (macOS only)
+      if: runner.os == 'macOS'
+      run: brew install libomp
 
     - name: Install python dependencies
       run: |

.github/workflows/python.yml

@@ -27,7 +27,7 @@ concurrency:
   cancel-in-progress: false
 
 jobs:
-  build-and-test-python-debug:
+  build-and-test-python:
     environment:
       name: github-pages
     name: Build and test in debug mode
@@ -38,18 +38,13 @@ jobs:
         os: [ubuntu-latest, macos-latest]
         python-version: [ "3.11", "3.12", "3.13" ]
         toolchain:
-        - {fortran-compiler: gcc, fc-version: 13}
-        # - {compiler: intel, version: '2024.1'}
-        # - {compiler: intel-classic, version: '2021.10'}
-        # exclude:
-        #   - os: macos-latest
-        #     toolchain: {compiler: intel, version: '2024.1'}
-        #   - os: macos-latest
-        #     toolchain: {compiler: intel-classic, version: '2021.10'}
+        - {fortran-compiler: gcc, fc-version: 14}
+        build_type: [Serial, Release]
+
     steps:
       - name: checkout repo
         uses: actions/checkout@v4
-      
+
       - name: actions-setup-python ${{ matrix.python-version }}
         uses: actions/setup-python@v5
         with:
@@ -59,13 +54,13 @@ jobs:
         uses: jwlawson/actions-setup-cmake@v2.0.1
         with:
           cmake-version: '3.24.x'
-            
+
       - uses: fortran-lang/setup-fortran@v1
         id: setup-fortran
         with:
           compiler: ${{ matrix.toolchain.fortran-compiler }}
           version: ${{ matrix.toolchain.fc-version }}
-          
+
       - name: Install python dependencies
         run: |
           python --version
@@ -75,14 +70,19 @@ jobs:
           python -m piptools compile -o requirements.txt pyproject.toml --all-build-deps
           python -m pip install -r requirements.txt
 
-      - name: Compile
+      - name: Install OpenMP runtime (Linux only)
+        if: runner.os == 'Linux'
+        run: sudo apt-get update && sudo apt-get install -y libgomp1
+
+      - name: Build and install Python package with CMAKE_BUILD_TYPE=${{ matrix.build_type }}
+        env:
+          CMAKE_BUILD_TYPE: ${{ matrix.build_type }}
         run: |
           cmake --version
-          python --version
-          ${{ env.FC }} --version
-          python -m pip install '.[ase]'
+          echo "Building with CMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}"
+          python -m pip install ".[ase]" --config-settings="cmake.define.CMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}"
 
-      - name: Test
+      - name: Run tests
         run: |
           ${{ env.FC }} --version
           python -m pytest

.pre-commit-config.yaml

@@ -5,7 +5,7 @@ repos:
     -   id: trailing-whitespace
     -   id: end-of-file-fixer
 -   repo: https://github.com/nedtaylor/fortran-format-hooks
-    rev: 5400a80b67ac12f16dd70d1200d6c5a06dbf8855
+    rev: e757850a2edabf0c06326ea18acc8125d12054ec
     hooks:
     -   id: check-fortran-indentation
         args: [--line-length=80, --ignore-directories 'src/wrapper']