Improve installation instructions and README (#51) #195
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| 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 |