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Sandpit_exs_CI

Sandpit_exs_CI #235

Workflow file for this run

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/