GFN-FF reparameterization for lanthanides and extension to actinides #1583
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| name: CI | |
| on: [push, pull_request] | |
| env: | |
| BUILD_DIR: _build | |
| jobs: | |
| gcc-meson-build: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [macos-latest, ubuntu-latest] | |
| version: [12] | |
| include: | |
| - os: ubuntu-latest | |
| version: 10 | |
| - os: ubuntu-latest | |
| version: 11 | |
| - os: macos-latest | |
| version: 13 | |
| - os: macos-latest | |
| version: 14 | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v4 | |
| - name: Setup Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: 3.x | |
| - name: Install OpenBLAS (macOS) | |
| if: ${{ contains(matrix.os, 'macos') }} | |
| run: | | |
| brew install openblas | |
| echo "PKG_CONFIG_PATH=/usr/local/opt/openblas/lib/pkgconfig" >> $GITHUB_ENV | |
| echo "LDFLAGS=-L/opt/homebrew/opt/openblas/lib" >> $GITHUB_ENV | |
| echo "CPPFLAGS=-I/opt/homebrew/opt/openblas/include" >> $GITHUB_ENV | |
| - name: Install meson | |
| run: pip install meson ninja cmake | |
| - name: Configure build | |
| run: >- | |
| meson setup ${{ env.BUILD_DIR }} --buildtype=debug --warnlevel=0 -Db_coverage=true ${{ env.MESON_ARGS }} | |
| env: | |
| FC: gfortran-${{ matrix.version }} | |
| CC: gcc-${{ matrix.version }} | |
| MESON_ARGS: ${{ contains(matrix.os, 'macos') && '-Dlapack=openblas' || '-Dlapack=netlib' }} | |
| - name: Build project | |
| run: meson compile -C ${{ env.BUILD_DIR }} | |
| - name: Run unit tests | |
| run: meson test -C ${{ env.BUILD_DIR }} --print-errorlogs --no-rebuild -t 120 --suite xtb | |
| env: | |
| OMP_NUM_THREADS: 2,1 | |
| - name: Upload coverage report | |
| run: bash <(curl -s https://codecov.io/bash) | |
| gcc-cmake-build: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest] | |
| fc: [gfortran-12] | |
| cc: [gcc-12] | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v4 | |
| - name: Setup Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: 3.x | |
| - name: Install CMake | |
| run: pip install ninja cmake | |
| - name: Configure build | |
| run: cmake -B ${{ env.BUILD_DIR }} -G Ninja | |
| env: | |
| FC: ${{ matrix.fc }} | |
| CC: ${{ matrix.cc }} | |
| - name: Build project | |
| run: cmake --build ${{ env.BUILD_DIR }} | |
| - name: Run unit tests | |
| run: ctest --parallel --output-on-failure -R 'xtb/*' | |
| working-directory: ${{ env.BUILD_DIR }} | |
| env: | |
| OMP_NUM_THREADS: 2,1 | |
| xtb-lightweight-meson-build: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest] | |
| fc: [gfortran-12] | |
| cc: [gcc-12] | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v4 | |
| - name: Setup Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: 3.x | |
| - name: Install meson | |
| run: pip3 install meson==0.62.0 ninja cmake | |
| - name: Configure build | |
| run: >- | |
| meson setup ${{ env.BUILD_DIR }} --buildtype=debug --warnlevel=0 ${{ env.MESON_ARGS }} | |
| env: | |
| FC: ${{ matrix.fc }} | |
| CC: ${{ matrix.cc }} | |
| MESON_ARGS: ${{ '-Dlapack=netlib -Dtblite=disabled -Dcpcmx=disabled' }} | |
| - name: Build project | |
| run: meson compile -C ${{ env.BUILD_DIR }} | |
| - name: Run unit tests | |
| run: meson test -C ${{ env.BUILD_DIR }} --print-errorlogs --no-rebuild -t 120 --suite xtb | |
| env: | |
| OMP_NUM_THREADS: 2,1 | |
| xtb-lightweight-cmake-build: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest] | |
| fc: [gfortran-12] | |
| cc: [gcc-12] | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v4 | |
| - name: Setup Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: 3.x | |
| - name: Install CMake | |
| run: pip3 install ninja cmake | |
| - name: Configure build | |
| run: cmake -B ${{ env.BUILD_DIR }} -DWITH_CPCMX=false -DWITH_TBLITE=false -G Ninja | |
| env: | |
| FC: ${{ matrix.fc }} | |
| CC: ${{ matrix.cc }} | |
| - name: Build project | |
| run: cmake --build ${{ env.BUILD_DIR }} | |
| - name: Run unit tests | |
| run: ctest --parallel --output-on-failure -R 'xtb/*' | |
| working-directory: ${{ env.BUILD_DIR }} | |
| env: | |
| OMP_NUM_THREADS: 2,1 | |
| # Test native MinGW Windows build | |
| mingw-meson-build: | |
| runs-on: windows-latest | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| include: [{msystem: MINGW64, arch: x86_64,} | |
| # { msystem: MINGW32, arch: i686 } | |
| ] | |
| defaults: | |
| run: | |
| shell: msys2 {0} | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v4 | |
| - name: Setup MSYS2 toolchain | |
| uses: msys2/setup-msys2@v2 | |
| with: | |
| msystem: ${{ matrix.msystem }} | |
| update: false | |
| install: >- | |
| git mingw-w64-${{ matrix.arch }}-gcc-fortran mingw-w64-${{ matrix.arch }}-openblas mingw-w64-${{ matrix.arch }}-lapack mingw-w64-${{ matrix.arch }}-python mingw-w64-${{ matrix.arch }}-python-pip mingw-w64-${{ matrix.arch }}-meson mingw-w64-${{ matrix.arch }}-ninja | |
| - name: Configure build | |
| run: meson setup ${{ env.BUILD_DIR }} -Dlapack=netlib --warnlevel=0 | |
| env: | |
| FC: gfortran | |
| CC: gcc | |
| - name: Build project | |
| run: meson compile -C ${{ env.BUILD_DIR }} | |
| - name: Run unit tests | |
| run: meson test -C ${{ env.BUILD_DIR }} --print-errorlogs --no-rebuild -t 120 --suite xtb | |
| env: | |
| OMP_NUM_THREADS: 1 | |
| intel-meson-build: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest] | |
| fc: [ifort] | |
| cc: [icc] | |
| env: | |
| FC: ${{ matrix.fc }} | |
| CC: ${{ matrix.cc }} | |
| APT_PACKAGES: >- | |
| intel-oneapi-compiler-fortran-2022.1.0 intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic-2022.1.0 intel-oneapi-mkl-2022.1.0 intel-oneapi-mkl-devel-2022.1.0 asciidoctor | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v4 | |
| - name: Setup Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: 3.x | |
| - run: pip3 install meson ninja --user | |
| - name: Add Intel repository | |
| if: contains(matrix.os, 'ubuntu') | |
| 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 | |
| if: contains(matrix.os, 'ubuntu') | |
| run: | | |
| sudo apt-get install ${APT_PACKAGES} | |
| source /opt/intel/oneapi/setvars.sh | |
| printenv >> $GITHUB_ENV | |
| - name: Configure meson build | |
| run: >- | |
| meson setup ${{ env.BUILD_DIR }} --prefix=/ --libdir=lib -Dfortran_link_args="-lifcoremt -static" -Ddefault_library=static -Dlapack=mkl | |
| - name: Build project | |
| run: ninja -C ${{ env.BUILD_DIR }} | |
| - name: Run unit tests | |
| run: >- | |
| meson test -C ${{ env.BUILD_DIR }} --print-errorlogs --num-processes 1 --no-rebuild --suite xtb -t 120 | |
| env: | |
| OMP_NUM_THREADS: 2,1 | |
| - name: Install package | |
| run: | | |
| meson install -C ${{ env.BUILD_DIR }} --no-rebuild | |
| tar cJvf xtb-bleed.tar.xz xtb-bleed | |
| env: | |
| DESTDIR: ${{ env.PWD }}/xtb-bleed | |
| - name: Upload binary | |
| if: github.event_name == 'push' | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| name: xtb-bleed.tar.xz | |
| path: xtb-bleed.tar.xz | |
| # Inspired from https://github.com/endless-sky/endless-sky | |
| continuous-delivery: | |
| if: github.event_name == 'push' | |
| runs-on: ubuntu-latest | |
| needs: | |
| - intel-meson-build | |
| env: | |
| GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} | |
| RELEASE_TAG: bleed | |
| OUTPUT_INTEL: xtb-bleed.tar.xz | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Install github-release | |
| run: | | |
| go install github.com/github-release/github-release@latest | |
| echo "GOPATH=$(go env GOPATH)" >> $GITHUB_ENV | |
| echo "$(go env GOPATH)/bin" >> $GITHUB_PATH | |
| - name: Set environment variables | |
| run: | | |
| echo "GITHUB_USER=$( echo ${{ github.repository }} | cut -d/ -f1 )" >> $GITHUB_ENV | |
| echo "GITHUB_REPO=$( echo ${{ github.repository }} | cut -d/ -f2 )" >> $GITHUB_ENV | |
| - name: Move/Create continuous tag | |
| run: | | |
| git tag --force ${{ env.RELEASE_TAG }} ${{ github.sha }} | |
| git push --tags --force | |
| - name: Get Time | |
| run: echo "TIME=$(date -u '+%Y/%m/%d, %H:%M')" >> $GITHUB_ENV | |
| - name: Check continuous release status | |
| run: | | |
| if ! github-release info -t ${{ env.RELEASE_TAG }} > /dev/null 2>&1; then | |
| echo "RELEASE_COMMAND=release" >> $GITHUB_ENV | |
| else | |
| echo "RELEASE_COMMAND=edit" >> $GITHUB_ENV | |
| fi | |
| - name: Setup continuous release | |
| run: >- | |
| github-release ${{ env.RELEASE_COMMAND }} --tag ${{ env.RELEASE_TAG }} --name "Bleeding edge version" --description "$DESCRIPTION" --pre-release | |
| env: | |
| DESCRIPTION: | | |
| Created on ${{ env.TIME }} UTC by @${{ github.actor }} with commit ${{ github.sha }}. | |
| This is an automated distribution of the latest `xtb` version. This version is only minimally tested and may be unstable or even crash. Use with caution! | |
| https://github.com/${{ github.repository }}/actions/runs/${{ github.run_id }} | |
| - name: Download Artifacts | |
| uses: actions/download-artifact@v4.1.7 | |
| with: | |
| path: ${{ github.workspace }} # This will download all files | |
| - name: Create SHA256 checksum | |
| run: | | |
| cd ${{ env.OUTPUT_INTEL }} | |
| sha256sum ${{ env.OUTPUT_INTEL }} > sha256.txt | |
| - name: Add ${{ env.OUTPUT_INTEL }} to release tag | |
| run: >- | |
| github-release upload --tag ${{ env.RELEASE_TAG }} --replace --name ${{ env.OUTPUT_INTEL }} --file ${{ env.OUTPUT_INTEL }}/${{ env.OUTPUT_INTEL }} | |
| - name: Add SHA256 checksums to release tag | |
| run: >- | |
| github-release upload --tag ${{ env.RELEASE_TAG }} --replace --name sha256.txt --file ${{ env.OUTPUT_INTEL }}/sha256.txt |