Skip to content

improve ASE traj

improve ASE traj #1209

Workflow file for this run

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) }}