improve ASE traj #1209
Workflow file for this run
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name: Python package | |
on: | |
- push | |
- pull_request | |
jobs: | |
build: | |
runs-on: ubuntu-latest | |
strategy: | |
matrix: | |
python-version: ["3.7", "3.8", "3.12"] | |
steps: | |
- uses: actions/checkout@v4 | |
# set up conda | |
- name: Set up Python ${{ matrix.python-version }} | |
uses: actions/setup-python@v5 | |
with: | |
python-version: ${{ matrix.python-version }} | |
# install rdkit and openbabel | |
- name: Install rdkit | |
run: python -m pip install rdkit openbabel-wheel | |
- name: Install dependencies | |
run: python -m pip install .[amber,ase,pymatgen] coverage ./tests/plugin | |
- name: Test | |
run: cd tests && coverage run --source=../dpdata -m unittest && cd .. && coverage combine tests/.coverage && coverage report | |
- name: Run codecov | |
uses: codecov/codecov-action@v4 | |
env: | |
CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} | |
pass: | |
needs: [build] | |
runs-on: ubuntu-latest | |
if: always() | |
steps: | |
- name: Decide whether the needed jobs succeeded or failed | |
uses: re-actors/alls-green@release/v1 | |
with: | |
jobs: ${{ toJSON(needs) }} |