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Clean dependencies to save install time. #353

Clean dependencies to save install time.

Clean dependencies to save install time. #353

Workflow file for this run

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