multi-epsilon merge from main #84
Workflow file for this run
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| name: cmdata | |
| on: | |
| push: | |
| paths: | |
| - 'tools/cmdata/**' | |
| pull_request: | |
| paths: | |
| - 'tools/cmdata/**' | |
| jobs: | |
| build-linux-gromacs: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: '3.11' | |
| - name: Install generic packages | |
| run: | | |
| sudo apt-get update -qq | |
| - name: Build gromacs | |
| run: | | |
| git clone --depth 1 -b release-2023 https://github.com/multi-ego/gromacs.git | |
| cd gromacs; mkdir build; cd build | |
| cmake .. -DGMX_FFT_LIBRARY=fftpack -DBUILD_TESTING=OFF -DGMX_INSTALL_LEGACY_API=ON -DGMX_IMD=OFF | |
| make -j2 | |
| sudo make install | |
| - name: Build cmdata | |
| run: | | |
| cd tools/cmdata; mkdir build; cd build | |
| cmake ../ | |
| make | |
| sudo make install | |
| cmdata --help | |
| - name: Run cmdata test | |
| run: | | |
| source /usr/local/gromacs/bin/GMXRC | |
| cd test; bash run_cmdata.sh; cd .. | |