PES Generator bugfix, add new ChIMES-C parameters to calculator #99
Workflow file for this run
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| name: CI | |
| on: [push, pull_request] | |
| jobs: | |
| gnu-build: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-latest, macos-latest] | |
| version: [11] | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v2 | |
| - name: Set up environment (Linux) | |
| if: contains(matrix.os, 'ubuntu') | |
| run: | | |
| echo "SOURCEDIR=${PWD}" >> $GITHUB_ENV | |
| echo "WORKDIR=${PWD}" >> $GITHUB_ENV | |
| echo "FC=gfortran" >> $GITHUB_ENV | |
| echo "CC=gcc" >> $GITHUB_ENV | |
| echo "CXX=g++" >> $GITHUB_ENV | |
| sudo apt-get update | |
| sudo apt-get install cmake ninja-build | |
| # Note: xcode version 14.0 (default on macos-latest @ 2022-11-23) fails to link gfortran compiled | |
| # code. Therefore, 14.1 is selected below (which seems to be installed.) | |
| - name: Set up environment (OSX) | |
| if: contains(matrix.os, 'macos') | |
| run: | | |
| xcversion select 14.1 | |
| echo "SOURCEDIR=${PWD}" >> $GITHUB_ENV | |
| echo "WORKDIR=${PWD}" >> $GITHUB_ENV | |
| echo "FC=gfortran-${{ matrix.version }}" >> $GITHUB_ENV | |
| echo "CC=gcc-${{ matrix.version }}" >> $GITHUB_ENV | |
| echo "CXX=g++-${{ matrix.version }}" >> $GITHUB_ENV | |
| brew install ninja | |
| - name: Configure build | |
| run: | | |
| mkdir ${WORKDIR}/_build | |
| cd ${WORKDIR}/_build | |
| cmake -G Ninja -DCMAKE_INSTALL_PREFIX=${WORKDIR}/_install -DWITH_FORTRAN08_API=1 -DTEST_LABELS="minimal" ${SOURCEDIR} | |
| cd - | |
| - name: Build project | |
| run: | | |
| cd ${WORKDIR}/_build | |
| ninja all | |
| cd - | |
| - name: Test project | |
| run: | | |
| cd ${WORKDIR}/_build | |
| ctest | |
| cd - | |
| - name: Install project | |
| run: | | |
| cd ${WORKDIR}/_build | |
| ninja install | |
| cd - | |
| - name: Run integration test | |
| run: | | |
| mkdir ${WORKDIR}/_build_integtest | |
| cd ${WORKDIR}/_build_integtest | |
| CMAKE_PREFIX_PATH=${WORKDIR}/_install cmake -G Ninja ${SOURCEDIR}/serial_interface/examples/fortran08 | |
| ninja all | |
| LD_LIBRARY_PATH=${WORKDIR}/_install/lib ./test_chimescalc ${SOURCEDIR}/serial_interface/tests/force_fields/test_params.CHON.txt ${SOURCEDIR}/serial_interface/tests/configurations/CHON.testfile.000.xyz | grep "Energy (kcal/mol): -7.83714" |