Run GROMACS Simulations #3
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| name: Install GROMACS | |
| on: [workflow_dispatch] | |
| jobs: | |
| test: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: true | |
| matrix: | |
| os: ["ubuntu-latest"] | |
| python-version: ["3.7",] | |
| steps: | |
| - name: Checkout source | |
| uses: actions/checkout@v2 | |
| - name: Setup python | |
| uses: actions/setup-python@v2 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| architecture: x64 | |
| - name: Install Bash Requirements | |
| run: | | |
| sudo apt update | |
| sudo apt upgrade | |
| sudo apt install gcc | |
| sudo apt install cmake | |
| sudo apt install build-essential | |
| sudo apt-get install -y libfftw3-dev | |
| - name: Install GROMACS Requirements | |
| run: | | |
| wget https://ftp.gromacs.org/gromacs/gromacs-2023.3.tar.gz | |
| tar -xfz gromacs-2023.3.tar.gz | |
| cd gromacs-2023.3 | |
| mkdir build | |
| cd build | |
| cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON | |
| make | |
| make check | |
| sudo make install | |
| source /usr/local/gromacs/bin/GMXRC |