From 1b359a5855067650e3ce8d7bc33e52a9c42ff1bf Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Thu, 21 Dec 2023 09:05:39 -0600 Subject: [PATCH] Include fragmenter tests --- .github/workflows/stack.yaml | 13 +++++++++++-- devtools/conda-envs/full.yaml | 2 +- 2 files changed, 12 insertions(+), 3 deletions(-) diff --git a/.github/workflows/stack.yaml b/.github/workflows/stack.yaml index 380139e..24f3815 100644 --- a/.github/workflows/stack.yaml +++ b/.github/workflows/stack.yaml @@ -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: @@ -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 \ diff --git a/devtools/conda-envs/full.yaml b/devtools/conda-envs/full.yaml index 4bad379..2e7c257 100644 --- a/devtools/conda-envs/full.yaml +++ b/devtools/conda-envs/full.yaml @@ -5,7 +5,7 @@ dependencies: - python - pip - openff-toolkit =0.14.5 - - openff-evaluator + - openff-fragmenter - openff-interchange =0.3.18 - pymbar - pytest