systems: fix pyscf system wrapper in case pbc not imported #568
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| name: Rust tests | |
| on: | |
| push: | |
| branches: [main] | |
| pull_request: | |
| # Check all PR | |
| concurrency: | |
| group: rust-tests-${{ github.ref }} | |
| cancel-in-progress: ${{ github.ref != 'refs/heads/main' }} | |
| jobs: | |
| tests: | |
| runs-on: ${{ matrix.os }} | |
| name: ${{ matrix.os }} / rust ${{ matrix.rust-version }} ${{ matrix.extra-name }} | |
| container: ${{ matrix.container }} | |
| defaults: | |
| run: | |
| working-directory: ${{ matrix.working-directory }} | |
| strategy: | |
| matrix: | |
| include: | |
| - os: ubuntu-22.04 | |
| rust-version: stable | |
| rust-target: x86_64-unknown-linux-gnu | |
| build-type: debug | |
| test-static-lib: true | |
| extra-name: / static C library | |
| working-directory: /home/runner/work/rascaline/rascaline/ | |
| - os: ubuntu-22.04 | |
| rust-version: stable | |
| rust-target: x86_64-unknown-linux-gnu | |
| build-type: release | |
| cargo-build-flags: --release | |
| do-valgrind: true | |
| extra-name: / release valgrind | |
| working-directory: /home/runner/work/rascaline/rascaline/ | |
| # check the build on a stock Ubuntu 20.04, including cmake 3.16 | |
| - os: ubuntu-22.04 | |
| rust-version: "1.74" | |
| container: ubuntu:20.04 | |
| rust-target: x86_64-unknown-linux-gnu | |
| build-type: debug | |
| extra-name: / cmake 3.16 | |
| working-directory: /__w/rascaline/rascaline | |
| - os: macos-14 | |
| rust-version: stable | |
| rust-target: aarch64-apple-darwin | |
| build-type: debug | |
| working-directory: /Users/runner/work/rascaline/rascaline/ | |
| - os: windows-2019 | |
| rust-version: stable | |
| rust-target: x86_64-pc-windows-msvc | |
| build-type: debug | |
| working-directory: C:\\rascaline | |
| steps: | |
| - name: install dependencies in container | |
| if: matrix.container == 'ubuntu:20.04' | |
| run: | | |
| apt update | |
| apt install -y software-properties-common | |
| apt install -y cmake make gcc g++ git curl python3-pip python3-venv | |
| ln -s /usr/bin/python3 /usr/bin/python | |
| working-directory: / | |
| - name: free disk space | |
| if: matrix.os == 'ubuntu-22.04' | |
| run: sudo rm -rf /usr/share/dotnet /usr/local/lib/android || true | |
| - uses: actions/checkout@v4 | |
| - name: "copy the code to C: drive" | |
| if: matrix.os == 'windows-2019' | |
| run: cp -r ${{ github.workspace }} ${{ matrix.working-directory }} | |
| working-directory: / | |
| - name: setup Python | |
| uses: actions/setup-python@v5 | |
| if: "!matrix.container" | |
| with: | |
| python-version: "3.12" | |
| - name: setup rust | |
| uses: dtolnay/rust-toolchain@master | |
| with: | |
| toolchain: ${{ matrix.rust-version }} | |
| target: ${{ matrix.rust-target }} | |
| - name: install valgrind | |
| if: matrix.do-valgrind | |
| run: | | |
| sudo apt-get update | |
| sudo apt-get install -y valgrind | |
| - name: Setup sccache | |
| uses: mozilla-actions/[email protected] | |
| with: | |
| version: "v0.5.4" | |
| - name: Setup sccache environnement variables | |
| run: | | |
| echo "SCCACHE_GHA_ENABLED=true" >> $GITHUB_ENV | |
| echo "RUSTC_WRAPPER=sccache" >> $GITHUB_ENV | |
| echo "CMAKE_C_COMPILER_LAUNCHER=sccache" >> $GITHUB_ENV | |
| echo "CMAKE_CXX_COMPILER_LAUNCHER=sccache" >> $GITHUB_ENV | |
| - name: unit tests | |
| run: cargo test --lib --target ${{ matrix.rust-target }} ${{ matrix.cargo-build-flags }} | |
| - name: documentation tests | |
| run: cargo test --doc --target ${{ matrix.rust-target }} ${{ matrix.cargo-build-flags }} | |
| - name: integration tests | |
| env: | |
| RASCALINE_TEST_WITH_STATIC_LIB: ${{ matrix.test-static-lib || 0 }} | |
| run: | | |
| cargo test --test "*" --package rascaline --target ${{ matrix.rust-target }} ${{ matrix.cargo-build-flags }} | |
| cargo test --test "*" --package rascaline-c-api --target ${{ matrix.rust-target }} ${{ matrix.cargo-build-flags }} | |
| # second set of jobs checking that (non-test) code still compiles/run as expected | |
| prevent-bitrot: | |
| runs-on: ubuntu-22.04 | |
| name: check examples / benchmarks | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: setup rust | |
| uses: dtolnay/rust-toolchain@master | |
| with: | |
| toolchain: stable | |
| - name: Setup sccache | |
| uses: mozilla-actions/[email protected] | |
| with: | |
| version: "v0.5.4" | |
| - name: Setup sccache environnement variables | |
| run: | | |
| echo "SCCACHE_GHA_ENABLED=true" >> $GITHUB_ENV | |
| echo "RUSTC_WRAPPER=sccache" >> $GITHUB_ENV | |
| echo "CMAKE_C_COMPILER_LAUNCHER=sccache" >> $GITHUB_ENV | |
| echo "CMAKE_CXX_COMPILER_LAUNCHER=sccache" >> $GITHUB_ENV | |
| - name: check that examples compile & run | |
| run: cargo run --release --example compute-soap -- rascaline/examples/data/water.xyz | |
| - name: check that benchmarks compile and run once | |
| run: cargo bench -- --test | |
| # third set of jobs checking containing basic rust linting | |
| lint-rust: | |
| runs-on: ubuntu-22.04 | |
| name: Lint Rust code | |
| strategy: | |
| matrix: | |
| include: | |
| - rust-version: stable | |
| rust-target: x86_64-unknown-linux-gnu | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: setup rust | |
| uses: dtolnay/rust-toolchain@master | |
| with: | |
| toolchain: ${{ matrix.rust-version }} | |
| target: ${{ matrix.rust-target }} | |
| - name: install dependencies | |
| run: | | |
| wget https://github.com/BurntSushi/ripgrep/releases/download/13.0.0/ripgrep-13.0.0-x86_64-unknown-linux-musl.tar.gz | |
| tar xf ripgrep-13.0.0-x86_64-unknown-linux-musl.tar.gz | |
| echo "$(pwd)/ripgrep-13.0.0-x86_64-unknown-linux-musl" >> $GITHUB_PATH | |
| - name: check for leftover dbg! | |
| run: | | |
| # use ripgrep (rg) to check for instances of `dbg!` in rust files. | |
| # rg will return 1 if it fails to find a match, so we invert it again | |
| # with the `!` builtin to get the error/success in CI | |
| ! rg "dbg!" --type=rust --quiet |