Fixing second pseudoatom index in force field json output. #9
Workflow file for this run
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| name: test-raspa3 | |
| on: | |
| pull_request: | |
| types: [opened, synchronize, reopened] | |
| workflow_dispatch: | |
| jobs: | |
| cpp-formatting: | |
| runs-on: ubuntu-24.04 | |
| steps: | |
| - name: checkout-repository | |
| uses: actions/checkout@v4 | |
| - name: install-formatting-tools | |
| shell: bash | |
| run: | | |
| sudo apt-get update | |
| sudo apt-get install -y --no-install-recommends git ca-certificates | |
| sudo apt-get install -y --no-install-recommends clang-format | |
| - name: run-clang-format | |
| shell: bash | |
| run: | | |
| find src tests -name '*.cpp' -o -name '*.ixx' | xargs clang-format --dry-run --Werror | |
| python-formatting: | |
| runs-on: ubuntu-24.04 | |
| steps: | |
| - name: checkout-repository | |
| uses: actions/checkout@v4 | |
| - name: set-up-python | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: "3.x" | |
| - name: install-black | |
| run: | | |
| python -m pip install --upgrade pip | |
| pip install black | |
| - name: run-black | |
| shell: bash | |
| run: | | |
| # Check formatting of Python files in raspa/ directory | |
| black -l 120 --check raspa/ | |
| test-cpp: | |
| permissions: write-all | |
| runs-on: ubuntu-24.04 | |
| steps: | |
| - name: checkout-repository | |
| uses: actions/checkout@v4 | |
| - name: install-packages | |
| shell: bash | |
| run: | | |
| sudo apt-get update | |
| sudo DEBIAN_FRONTEND=noninteractive TZ=Europe/Amsterdam apt-get -y install tzdata | |
| sudo apt-get install -y --no-install-recommends git ca-certificates cmake ninja-build | |
| sudo apt-get install -y --no-install-recommends llvm lld clang clang-tools clang-tidy libc++-dev libc++abi-dev libomp-dev | |
| sudo apt-get install -y --no-install-recommends python3 pybind11-dev python3-pybind11 | |
| sudo apt-get install -y --no-install-recommends liblapack64-dev libblas64-dev | |
| sudo apt-get install -y --no-install-recommends libhdf5-cpp-103-1t64 libhdf5-103-1t64 libhdf5-dev | |
| sudo apt-get install -y --no-install-recommends doxygen graphviz | |
| - name: configure-cmake-raspa3 | |
| shell: bash | |
| run: | | |
| cmake -B ${{github.workspace}}/build --preset linux-x86_64-core-avx2-ubuntu-24 -DBUILD_TESTING=ON | |
| - name: build-raspa3-and-tests | |
| shell: bash | |
| run: | | |
| ninja -C ${{github.workspace}}/build | |
| - name: run-tests | |
| shell: bash | |
| run: | | |
| ${{github.workspace}}/build/tests/raspakit-tests/unit_tests_raspakit --gtest_output=xml:${{github.workspace}}/testResults.xml | |
| - name: test-report | |
| uses: dorny/test-reporter@v1 | |
| if: success() || failure() | |
| with: | |
| name: raspa3-unit-tests | |
| path: ${{github.workspace}}/*Results.xml | |
| reporter: java-junit |