GFN-FF reparameterization for lanthanides and extension to actinides #1588
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| 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 |