Add actions setup for testing and docs (#2)

.github/dco.yml

@@ -0,0 +1,2 @@
+require:
+  members: false

.github/workflows/build.yml

@@ -0,0 +1,95 @@
+name: CI
+
+on: [push, pull_request]
+
+jobs:
+  gcc-build:
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest, macos-latest, windows-latest]
+
+    env:
+      FC: gfortran
+      GCC_V: 9
+
+    steps:
+    - name: Checkout code
+      uses: actions/checkout@v2
+
+    - uses: actions/setup-python@v1
+      with:
+        python-version: '3.x'
+
+    - name: Install GCC (OSX)
+      if: contains(matrix.os, 'macos')
+      run: |
+          ln -s /usr/local/bin/gfortran-${GCC_V} /usr/local/bin/gfortran
+          which gfortran-${GCC_V}
+          which gfortran
+
+    - name: Install GCC (Linux)
+      if: contains(matrix.os, 'ubuntu')
+      run: |
+        sudo update-alternatives --install /usr/bin/gcc gcc /usr/bin/gcc-${GCC_V} 100 \
+        --slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${GCC_V} \
+        --slave /usr/bin/gcov gcov /usr/bin/gcov-${GCC_V}
+
+    - name: Install meson
+      run: pip3 install meson ninja
+
+    - name: Configure build
+      run: meson setup _build
+
+    - name: Build library
+      run: meson compile -C _build
+
+    - name: Run unit tests
+      run: meson test -C _build --print-errorlogs --no-rebuild
+
+
+  intel-build:
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest]
+
+    env:
+      FC: ifort
+      OMP_NUM_THREADS: 2,1
+
+    steps:
+    - name: Checkout code
+      uses: actions/checkout@v2
+
+    - uses: actions/setup-python@v1
+      with:
+        python-version: '3.x'
+
+    - name: Add Intel repository
+      run: |
+        wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
+        sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
+        rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
+        echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
+        sudo apt-get update
+
+    - name: Install Intel oneAPI compiler
+      run: |
+        sudo apt-get install intel-oneapi-ifort
+        source /opt/intel/oneapi/setvars.sh
+        printenv >> $GITHUB_ENV
+
+    - name: Install meson
+      run: pip3 install meson ninja
+
+    - name: Configure meson build
+      run: meson setup build
+
+    - name: Build library
+      run: meson compile -C build
+
+    - name: Run unit tests
+      run: meson test -C build --print-errorlogs --no-rebuild

.github/workflows/docs.yml

@@ -0,0 +1,23 @@
+name: docs
+
+on: [push, pull_request]
+
+jobs:
+  build-and-deploy:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v2
+    - uses: actions/setup-python@v1
+      with:
+        python-version: '3.x'
+    - name: Install dependencies
+      run: pip install ford
+    - name: Build Documentation
+      run: ford docs.md
+    - uses: JamesIves/github-pages-deploy-action@3.7.1
+      if: github.event_name == 'push' && github.repository == 'grimme-lab/rmsd-tool' && ( startsWith( github.ref, 'refs/tags/' ) || github.ref == 'refs/heads/main' )
+      with:
+        GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+        BRANCH: gh-pages
+        FOLDER: _docs
+        CLEAN: true

docs.md

@@ -6,7 +6,8 @@ project_download: https://github.com/grimme-lab/rmsd-tool/releases
 author: Grimme group, Bonn
 github: https://github.com/grimme-lab
 src_dir: ./src
-output_dir: ./docs
+         ./app
+output_dir: ./_docs
 exclude_dir: ./test
 docmark: <
 predocmark: >