Skip to content
testing

Forcefield molecular dynamics and forcefield refactor #3683

Sign in to view logs

Forcefield molecular dynamics and forcefield refactor

Forcefield molecular dynamics and forcefield refactor #3683

Workflow file for this run

.github/workflows/testing.yml at 78ad999
name: testing
on:
push:
branches: [main]
tags: ["v*"]
pull_request:
workflow_dispatch:
jobs:
lint:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v4
- uses: actions/setup-python@v5
with:
python-version: "3.9"
cache: pip
cache-dependency-path: pyproject.toml
- uses: pre-commit/[email protected]
test:
services:
local_mongodb:
image: mongo:4.0
ports:
- 27017:27017
runs-on: ubuntu-latest
strategy:
matrix:
python-version: ["3.9", "3.10", "3.11"]
steps:
- uses: actions/checkout@v4
- uses: actions/setup-python@v5
with:
python-version: ${{ matrix.python-version }}
- name: Install dependencies
# ERROR: Cannot install atomate2 and atomate2[strict,tests]==0.0.1 because these package versions have conflicting dependencies.
# The conflict is caused by:
# atomate2[strict,tests] 0.0.1 depends on pymatgen>=2023.10.4
# atomate2[strict,tests] 0.0.1 depends on pymatgen==2023.10.4; extra == "strict"
# ERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts
# chgnet 0.2.1 depends on pymatgen>=2023.5.31
# emmet-core 0.70.0 depends on pymatgen>=2023.10.11
run: |
python -m pip install --upgrade pip
# ase needed to get FrechetCellFilter used by ML force fields
pip install git+https://gitlab.com/ase/ase
pip install .[strict,tests]
pip install torch-runstats
pip install --no-deps nequip
- name: Test
env:
MP_API_KEY: ${{ secrets.MP_API_KEY }}
run: pytest --cov=atomate2 --cov-report=xml
- uses: codecov/codecov-action@v1
if: matrix.python-version == '3.10' && github.repository == 'materialsproject/atomate2'
with:
token: ${{ secrets.CODECOV_TOKEN }}
file: ./coverage.xml
docs:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v4
- uses: actions/setup-python@v5
with:
python-version: "3.10"
cache: pip
cache-dependency-path: pyproject.toml
- name: Install dependencies
run: |
python -m pip install --upgrade pip
# ase needed to get FrechetCellFilter used by ML force fields
pip install git+https://gitlab.com/ase/ase
pip install .[strict,docs]
- name: Build
run: sphinx-build docs docs_build
automerge:
needs: [lint, test, docs]
runs-on: ubuntu-latest
permissions:
pull-requests: write
contents: write
steps:
- uses: fastify/github-action-merge-dependabot@v3