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Add more tests #81

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Jan 7, 2025
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31 changes: 13 additions & 18 deletions .github/workflows/full-stack.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -15,19 +15,18 @@ jobs:
runs-on: ${{ matrix.os }}

strategy:
fail-fast: false
matrix:
os:
- "ubuntu-latest"
- "macos-latest" # this is probably macos-14
- "macos-latest"
python-version:
- "3.10"
- "3.11"
- "3.12"

env:
OE_LICENSE: ${{ github.workspace }}/oe_license.txt
PYTEST_ARGS: -x -n logical --rootdir=. --durations=20
PYTEST_ARGS: -v -n logical --rootdir=. --durations=20

steps:
- uses: actions/checkout@v4
Expand Down Expand Up @@ -57,19 +56,14 @@ jobs:
with:
repository: openforcefield/openff-fragmenter
path: openff-fragmenter
ref: no-duplicate-runslow

- name: Checkout OpenFF Units
uses: actions/checkout@v4
with:
repository: openforcefield/openff-units
path: openff-units

- name: Checkout SMIRNOFF plugins
uses: actions/checkout@v4
with:
repository: openforcefield/smirnoff-plugins
path: smirnoff-plugins

- name: Checkout OpenFF Utilities
uses: actions/checkout@v4
with:
Expand All @@ -94,22 +88,23 @@ jobs:
openff-interchange/plugins/ \
openff-qcsubmit/ \
openff-units/ \
openff-utilities/ \
smirnoff-plugins/
openff-units/downstream_dummy/ \
openff-fragmenter/ \
openff-utilities/
pip list

- name: Run 'everything all at once' tests
run: |
python -m pytest $PYTEST_ARGS -m "not leaky" \
smirnoff-plugins/smirnoff_plugins/_tests/ \
openff-utilities/openff/utilities/_tests/ \
openff-interchange/openff/interchange/_tests/ \
--ignore=openff-interchange/openff/interchange/_tests/unit_tests/components/test_packmol.py
python -m pytest $PYTEST_ARGS . \
--ignore=openff-utilities/openff/utilities/_tests/test_provenance.py \
--ignore=openff-qcsubmit

- name: Run QC-adjacent tests
run: |
python -m pytest $PYTEST_ARGS \
openff-qcsubmit/openff/qcsubmit/_tests/ \
# rm openff-interchange/ openff-toolkit/ openff-units/ openff-utilities/
# micromamba install openff-qcsubmit -c conda-forge -y
pytest $PYTEST_ARGS . \
openff-qcsubmit/ \
--ignore=openff-qcsubmit/openff/qcsubmit/_tests/test_submissions.py

- name: Run NAGL tests via pyargs
Expand Down
1 change: 0 additions & 1 deletion devtools/conda-envs/full-stack.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -8,7 +8,6 @@ dependencies:
- openff-toolkit
- openff-fragmenter
- openff-interchange
- smirnoff-plugins
- pymbar
- pytest
- pytest-randomly
Expand Down
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