Add support for computing dG gradient w.r.t solvent params (#121) #465
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| name: CI | |
| concurrency: | |
| group: ${{ github.ref }} | |
| cancel-in-progress: true | |
| on: | |
| push: { branches: [ "main" ] } | |
| pull_request: { branches: [ "main" ] } | |
| jobs: | |
| test: | |
| runs-on: ubuntu-latest | |
| container: condaforge/mambaforge:latest | |
| steps: | |
| - uses: actions/checkout@v3.3.0 | |
| - name: Setup Conda Environment | |
| run: | | |
| apt update && apt install -y git make | |
| make env | |
| make lint | |
| make test | |
| make test-examples | |
| make docs | |
| # TODO: Remove this once pydantic 1.0 support is dropped | |
| # We remove absolv as femto needs pydantic >=2 | |
| mamba remove --name smee --yes "absolv" | |
| mamba install --name smee --yes "pydantic <2" | |
| make test | |
| - name: CodeCov | |
| uses: codecov/codecov-action@v4.1.1 | |
| with: | |
| file: ./coverage.xml | |
| flags: unittests | |
| token: ${{ secrets.CODECOV_TOKEN }} |