ASE Calculator Updates #13
Workflow file for this run
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name: Run interface related PyTests | |
permissions: {} | |
env: | |
COLUMNS: 120 | |
on: | |
pull_request: | |
paths: | |
- 'matsciml/interfaces/**' | |
workflow_dispatch: | |
jobs: | |
interfaces-pytest: | |
runs-on: ubuntu-latest | |
steps: | |
- uses: actions/checkout@v4 | |
- name: Create/reuse micromamba env | |
uses: mamba-org/setup-micromamba@v1 | |
with: | |
micromamba-version: '1.5.7-0' | |
environment-file: conda.yml | |
init-shell: >- | |
bash | |
cache-environment: true | |
post-cleanup: 'all' | |
generate-run-shell: true | |
- name: Install current version of matsciml | |
run: | | |
pip install . | |
shell: micromamba-shell {0} | |
- name: Install PyTest | |
run: | | |
pip install pytest pytest-dependency pytest-pretty | |
shell: micromamba-shell {0} | |
- name: Print out environment | |
run: | | |
micromamba env export && pip freeze | |
shell: micromamba-shell {0} | |
- name: Run pytest in data | |
run: | | |
pytest -v -m "not lmdb and not slow and not remote_request" ./matsciml/interfaces | |
shell: micromamba-shell {0} |