Sandpit_exs_CI #235
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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", "macOS-latest",] | |
python-version: ["3.10",] | |
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 | |
miniforge-variant: Mambaforge | |
use-mamba: true | |
- name: Install dependency | |
run: | | |
mamba install -c conda-forge -c openbiosim/label/main biosimspace python=3.10 ambertools gromacs "sire=2023.3" "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/ |