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Include fragmenter tests
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mattwthompson committed Dec 21, 2023
1 parent fa46527 commit 1b359a5
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13 changes: 11 additions & 2 deletions .github/workflows/stack.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -32,12 +32,18 @@ jobs:

# Only check out the repos whose tests directly run; development
# installs of other packages are brought in via pip via micromamba
- name: Checkout OpenFF Interchange
- name: Checkout Interchange
uses: actions/checkout@v4
with:
repository: openforcefield/openff-interchange
path: openff-interchange

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

- name: Set up conda environment
uses: mamba-org/setup-micromamba@v1
with:
Expand All @@ -46,15 +52,18 @@ jobs:

- name: Install most recent development versions
run: |
micromamba remove --force openff-evaluator -y
micromamba remove --force openff-fragmenter -y
micromamba remove --force openff-interchange -y
python -m pip install -e \
openff-fragmenter \
openff-interchange/ \
openff-interchange/plugins/
- name: Run 'everything all at once' tests
run: |
python -m pytest -v -nauto --rootdir=. \
openff-fragmenter/openff/fragmenter/_tests/ \
openff-interchange/openff/interchange/_tests/ \
--ignore=openff-interchange/openff/interchange/_tests/test_parameter_plugins.py::test_force_field_custom_handler \
--ignore=openff-interchange/openff/interchange/_tests/test_forcefield.py::TestForceFieldPluginLoading \
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2 changes: 1 addition & 1 deletion devtools/conda-envs/full.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -5,7 +5,7 @@ dependencies:
- python
- pip
- openff-toolkit =0.14.5
- openff-evaluator
- openff-fragmenter
- openff-interchange =0.3.18
- pymbar
- pytest
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