Clean dependencies to save install time. #353
Workflow file for this run
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name: Tests | |
on: | |
push: | |
branches: | |
- master | |
pull_request: | |
workflow_dispatch: | |
jobs: | |
ruff: | |
runs-on: ubuntu-22.04 | |
steps: | |
- uses: actions/checkout@v3 | |
- uses: actions/setup-python@v4 | |
with: | |
python-version: "3.11" | |
cache: "pip" | |
- run: "pip install '.[dev]'" | |
- run: ruff check . | |
mypy: | |
runs-on: ubuntu-22.04 | |
steps: | |
- uses: actions/checkout@v3 | |
- uses: actions/setup-python@v4 | |
with: | |
python-version: "3.11" | |
cache: "pip" | |
- run: "pip install -e '.[dev]'" | |
- run: mypy src examples | |
ruff-format: | |
runs-on: ubuntu-22.04 | |
steps: | |
- uses: actions/checkout@v3 | |
- uses: actions/setup-python@v4 | |
with: | |
python-version: "3.11" | |
cache: "pip" | |
- run: "pip install -e '.[dev]'" | |
- run: ruff format --check . | |
pytest: | |
# https://ericmjl.github.io/blog/2021/12/30/better-conda-environments-on-github-actions/ | |
runs-on: ubuntu-22.04 | |
defaults: | |
run: | |
shell: bash -l {0} | |
steps: | |
- uses: actions/checkout@v3 | |
- uses: conda-incubator/setup-miniconda@v2 | |
with: | |
auto-update-conda: true | |
miniforge-variant: Mambaforge | |
channels: conda-forge,defaults | |
python-version: 3.11 | |
activate-environment: pytest | |
use-mamba: true | |
- name: Build environment | |
run: | | |
conda activate pytest | |
conda install -c conda-forge openff-toolkit openmm openmmtools dgl rdkit==2024.3.4 espaloma_charge | |
python -m pip install --upgrade pip | |
python -m pip install --upgrade setuptools | |
python -m pip install -e '.[dev]' | |
- run: pytest | |
example-tests: | |
# https://ericmjl.github.io/blog/2021/12/30/better-conda-environments-on-github-actions/ | |
runs-on: ubuntu-22.04 | |
defaults: | |
run: | |
shell: bash -l {0} | |
steps: | |
- uses: actions/checkout@v3 | |
- uses: conda-incubator/setup-miniconda@v2 | |
with: | |
auto-update-conda: true | |
miniforge-variant: Mambaforge | |
channels: conda-forge,defaults | |
python-version: 3.11 | |
activate-environment: pytest | |
use-mamba: true | |
- name: Build environment | |
run: | | |
conda activate pytest | |
conda install -c conda-forge openff-toolkit openmm openmmtools dgl rdkit==2024.3.4 espaloma_charge | |
conda install -c conda-forge mdanalysis openbabel | |
python -m pip install --upgrade pip | |
python -m pip install --upgrade setuptools | |
python -m pip install -e '.[dev]' | |
- name: Run script | |
run: python examples/testable_example.py | |
doctest: | |
runs-on: ubuntu-22.04 | |
defaults: | |
run: | |
shell: bash -l {0} | |
steps: | |
- uses: actions/checkout@v3 | |
- uses: conda-incubator/setup-miniconda@v2 | |
with: | |
auto-update-conda: true | |
miniforge-variant: Mambaforge | |
channels: conda-forge,defaults | |
python-version: 3.11 | |
activate-environment: pytest | |
use-mamba: true | |
- name: Build environment | |
run: | | |
conda activate pytest | |
conda install -c conda-forge openff-toolkit openmm openmmtools dgl rdkit==2024.3.4 espaloma_charge | |
conda install -c conda-forge mdanalysis openbabel | |
python -m pip install --upgrade pip | |
python -m pip install --upgrade setuptools | |
python -m pip install -e '.[dev]' | |
- run: make -C docs doctest |