Add potential to the ABFE restraint #1143
Workflow file for this run
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| name: Sandpit_exs_CI | |
| on: | |
| # run once a day at noon UTC | |
| schedule: | |
| - cron: "0 12 * * *" | |
| push: | |
| pull_request: | |
| workflow_dispatch: | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| jobs: | |
| test: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: ["ubuntu-latest", ] | |
| python-version: ["3.11",] | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| auto-update-conda: true | |
| python-version: ${{ matrix.python-version }} | |
| activate-environment: bss_build | |
| miniforge-version: latest | |
| - name: Install dependency | |
| run: | | |
| conda install -c conda-forge -c openbiosim/label/main biosimspace python=3.11 ambertools gromacs "sire=2024.3.0" "alchemlyb>=2.1" pytest openff-interchange pint=0.21 rdkit "jaxlib>0.3.7" tqdm | |
| python -m pip install git+https://github.com/Exscientia/MDRestraintsGenerator.git | |
| # For the testing of BSS.FreeEnergy.AlchemicalFreeEnergy.analysis | |
| python -m pip install https://github.com/alchemistry/alchemtest/archive/master.zip | |
| - name: Install the dev version | |
| run: | | |
| conda remove --force biosimspace | |
| cd python | |
| python setup.py develop | |
| cd .. | |
| - name: Run tests | |
| run: | | |
| pytest -v --color=yes tests/Sandpit/Exscientia/ |