Development

.github/workflows/cmake.yml

@@ -0,0 +1,155 @@
+name: run-cmake-build
+
+on:
+  pull_request:
+    branches:
+      - main
+      - development
+    types:
+      - opened
+      - synchronize
+    paths:
+      - ".github/workflows/cmake.yml"
+      - "CMakeLists.txt"
+      - "**.f90"
+      - "**.F90"
+  workflow_dispatch:
+
+permissions:
+  contents: read
+  pages: write
+  id-token: write
+
+concurrency:
+  group: cmake
+  cancel-in-progress: false
+
+jobs:
+  build-and-test-cmake-debug:
+    environment:
+      name: github-pages
+    name: Build and test in debug mode
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest, macos-latest]
+        toolchain:
+        - {compiler: gcc, 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'}
+    steps:
+      - name: checkout repo
+        uses: actions/checkout@v4
+
+      - name: actions-setup-python
+        uses: actions/setup-python@v5
+        with:
+          python-version: '3.12' 
+
+      - name: actions-setup-cmake
+        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.compiler }}
+          version: ${{ matrix.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: Compile
+        run: |
+          cmake --version
+          python --version
+          ${{ env.FC }} --version
+          mkdir -p build
+          cd build
+          cmake -DCMAKE_BUILD_TYPE=Debug -DCMAKE_Fortran_COMPILER=${{ env.FC }} -DPython_EXECUTABLE=$(which python) -DPython_INCLUDE_DIRS=$(python -c "from distutils.sysconfig import get_python_inc; print(get_python_inc())") ..
+          make
+          make install
+
+      - name: Test
+        run: |
+          ${{ env.FC }} --version
+          ctest
+
+  build-and-test-cmake-release:
+    environment:
+      name: github-pages
+    name: Build and test in release mode
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest, macos-latest]
+        toolchain:
+        - {compiler: gcc, 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'}
+    steps:
+      - name: checkout repo
+        uses: actions/checkout@v4
+
+      - name: actions-setup-python
+        uses: actions/setup-python@v5
+        with:
+          python-version: '3.12' 
+
+      - name: actions-setup-cmake
+        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.compiler }}
+          version: ${{ matrix.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: Compile
+        run: |
+          cmake --version
+          python --version
+          ${{ env.FC }} --version
+          mkdir -p build
+          cd build
+          cmake -DCMAKE_BUILD_TYPE=Release -DCMAKE_Fortran_COMPILER=${{ env.FC }} -DPython_EXECUTABLE=$(which python) -DPython_INCLUDE_DIRS=$(python -c "from distutils.sysconfig import get_python_inc; print(get_python_inc())") ..
+          make
+          make install
+
+      - name: Test
+        run: |
+          ${{ env.FC }} --version
+          ctest
+
+

.github/workflows/coverage.yml

@@ -2,18 +2,25 @@ name: run-code-coverage
 
 on:
   push:
-    branches: ["main"]
+    branches:
+      - "main"
     paths:
       - ".github/workflows/coverage.yml"
       - "CMakeLists.txt"
       - "**.f90"
+      - "**.F90"
       - "**.cmake"
   pull_request:
-    branches: ["main"]
+    branches:
+      - "main"
+    types:
+      - opened
+      - synchronize
     paths:
       - ".github/workflows/coverage.yml"
       - "CMakeLists.txt"
       - "**.f90"
+      - "**.F90"
       - "**.cmake"
   workflow_dispatch:
 
@@ -64,7 +71,7 @@ jobs:
           cmake --version
           mkdir -p build
           cd build
-          cmake -DCMAKE_BUILD_TYPE=Debug -DBUILD_PYTHON=Off -DBUILD_EXECUTABLE=Off ..
+          cmake -DCMAKE_BUILD_TYPE=Coverage -DBUILD_PYTHON=Off -DBUILD_EXECUTABLE=Off ..
           make
 
       - name: Run coverage tests

.github/workflows/formatting.yml

@@ -0,0 +1,62 @@
+name: format-checker
+
+on:
+  push:
+    branches:
+      - main
+    paths:
+      - ".github/workflows/formatting.yml"
+      - "**.f90"
+      - "**.F90"
+  pull_request:
+    branches:
+      - main
+      - development
+    types:
+      - opened
+      - synchronize
+    paths:
+      - ".github/workflows/formatting.yml"
+      - "**.f90"
+      - "**.F90"
+  workflow_dispatch:
+
+permissions:
+  contents: read
+  pages: write
+  id-token: write
+
+concurrency:
+  group: formatting
+  cancel-in-progress: false
+
+jobs:
+  format-checker:
+    runs-on: ubuntu-latest
+
+    steps:
+      - name: checkout repo
+        uses: actions/checkout@v4
+
+      - name: actions-setup-python
+        uses: actions/setup-python@v5
+        with:
+          python-version: '3.12'
+
+      - name: Run format checker
+        id: run_format_checker
+        run: |
+          python tools/check_indentation.py
+        continue-on-error: true
+
+      - name: Comment on PR if script failed
+        if: github.event_name == 'pull_request' && steps.run_format_checker.outcome != 'success'
+        run: |
+          github.rest.issues.createComment({
+            issue_number: context.issue.number,
+            owner: context.repo.owner,
+            repo: context.repo.repo,
+            body: '⚠️ The format checker failed.
+              Please check the formatting of your code by running tools/check_indentation.py locally.'
+          })
+

.github/workflows/fpm.yml

@@ -0,0 +1,113 @@
+name: run-fpm-build
+
+on:
+  pull_request:
+    branches:
+      - main
+      - development
+    types:
+      - opened
+      - synchronize
+    paths:
+      - ".github/workflows/fpm.yml"
+      - "fpm.toml"
+      - "**.f90"
+      - "**.F90"
+  workflow_dispatch:
+
+permissions:
+  contents: read
+  pages: write
+  id-token: write
+
+concurrency:
+  group: fpm
+  cancel-in-progress: false
+
+jobs:
+  build-and-test-fpm-debug:
+    environment:
+      name: github-pages
+    name: Build and test in debug mode
+    runs-on: ubuntu-latest
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest, macos-latest]
+        toolchain:
+        - {compiler: gcc, 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'}
+    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: Compile
+      run: |
+        ${{ env.FC }} --version
+        fpm build --profile debug --compiler ${{ env.FC }}
+
+    - name: Test
+      run: |
+        ${{ env.FC }} --version
+        fpm test --profile debug --compiler ${{ env.FC }}
+
+  build-and-test-fpm-release:
+    name: Build and test in release mode
+    environment:
+      name: github-pages
+    runs-on: ubuntu-latest
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest, macos-latest]
+        toolchain:
+        - {compiler: gcc, 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'}
+
+    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: Compile
+      run: |
+        ${{ env.FC }} --version
+        fpm build --profile release --compiler ${{ env.FC }}
+
+    - name: Test
+      run: |
+        ${{ env.FC }} --version
+        fpm test --profile release --compiler ${{ env.FC }}

.gitignore

@@ -13,6 +13,7 @@ src/*.egg-info
 *.egg-info
 iteration*
 doc/html
+docs/html
 settings.json
 example/example_files/database*
 **/POSCAR*