version 0.1.7 #2
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| name: MMPBSA unittest | |
| on: [push] | |
| jobs: | |
| MMPBSA_unittest: | |
| runs-on: "ubuntu-latest" | |
| container: dockerymh/hmtpbsa:gmx_openmpi_patch | |
| steps: | |
| - name: checkout repo | |
| uses: actions/checkout@v2 | |
| - name: install unigbsa | |
| shell: bash | |
| run: | | |
| source activate amber21 | |
| python setup.py install | |
| - name: run unittest | |
| shell: bash | |
| run: | | |
| source activate amber21 | |
| cd tests | |
| bash cmd.sh |