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Merge pull request #207 from openforcefield/add-deployment-action
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Add deployment tests workflow
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j-wags authored Nov 25, 2024
2 parents d5a46df + ae78156 commit 3802c15
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77 changes: 77 additions & 0 deletions .github/workflows/deployment.yaml
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name: Deployment tests

on:
schedule:
- cron: "10 */12 * * *"
workflow_dispatch:
defaults:
run:
shell: bash -l {0}

jobs:
test:

name: ${{ matrix.os }}, 🐍=${{ matrix.python-version }}, 👁️=${{ matrix.openeye }}, ∫=${{ matrix.integration }}
runs-on: ${{ matrix.os }}

strategy:
fail-fast: false
matrix:
os: [ubuntu-latest, macos-latest]
python-version: ["3.11"]
openeye: [true, false]
integration: [true]

env:
OE_LICENSE: ${{ github.workspace }}/oe_license.txt

steps:
- uses: actions/checkout@v4

- name: Install latest release from conda with OpenEye Toolkits
if: ${{ matrix.openeye == true }}
uses: mamba-org/setup-micromamba@v2
with:
environment-file: devtools/conda-envs/deployment_openeye.yaml
create-args: >-
python=${{ matrix.python-version }}
- name: Install latest release from conda without OpenEye Toolkits
if: ${{ matrix.openeye == false }}
uses: mamba-org/setup-micromamba@v2
with:
environment-file: devtools/conda-envs/deployment.yaml
create-args: >-
python=${{ matrix.python-version }}
- name: License OpenEye
if: ${{ matrix.openeye == true }}
run: |
echo "${SECRET_OE_LICENSE}" > ${OE_LICENSE}
python -c "from openeye import oechem; assert oechem.OEChemIsLicensed()"
env:
SECRET_OE_LICENSE: ${{ secrets.OE_LICENSE }}

- name: Checkout most recent tag
id: vars
run: |
echo "PULL_REQUEST_HEAD=$(git log -1 --format=%H)" >> $GITHUB_OUTPUT
git fetch --all
git checkout $(git describe --tags $(git rev-list --tags --max-count=1))
- name: Run tests
run: |
python -m pytest --durations=0 openff/bespokefit/_tests
- name: Run Integration Tests
if: ${{ matrix.integration == true }}
run: |
openff-bespoke executor run --smiles 'CC' \
--workflow 'default' \
--default-qc-spec xtb gfn2xtb none \
--target-torsion '[C:1]-[C:2]'
- name: Go back to pull request HEAD
# setup-micromamba needs the environment file to exist, which it might not on the most recent tag
run: git checkout ${{ steps.vars.outputs.PULL_REQUEST_HEAD }}
12 changes: 12 additions & 0 deletions devtools/conda-envs/deployment.yaml
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name: latest-deployment
channels:
- conda-forge
dependencies:
- openff-bespokefit
- ambertools
- xtb-python
- pytest
- pytest-cov
- pytest-asyncio
- pytest-celery
- requests-mock
13 changes: 13 additions & 0 deletions devtools/conda-envs/deployment_openeye.yaml
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name: latest-deployment-openeye
channels:
- conda-forge
- openeye
dependencies:
- openff-bespokefit
- openeye-toolkits
- xtb-python
- pytest
- pytest-cov
- pytest-asyncio
- pytest-celery
- requests-mock
3 changes: 1 addition & 2 deletions devtools/conda-envs/docs-env.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -18,8 +18,7 @@ dependencies:
- click-option-group
- rdkit =2024.03.5
- openff-utilities
- openff-toolkit-base =0.15
- openff-interchange # only needed because openff-toolkit-base
- openff-toolkit >=0.15
- openff-forcefields >=2024.04.0
- openff-qcsubmit >=0.50
- openmm >=7.6.0
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1 change: 0 additions & 1 deletion devtools/conda-envs/no_openeye.yaml
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Expand Up @@ -22,7 +22,6 @@ dependencies:
- ambertools >=22
- openff-utilities
- openff-toolkit >=0.15
- openff-interchange # only needed because openff-toolkit-base
- openff-forcefields >=2024.04.0
- openff-qcsubmit >=0.50
- openmm >=7.6.0
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1 change: 0 additions & 1 deletion devtools/conda-envs/test-env.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -22,7 +22,6 @@ dependencies:
- rdkit =2024.03.5
- openff-utilities
- openff-toolkit >=0.15
- openff-interchange # only needed because openff-toolkit-base
- openff-forcefields >=2024.04.0
- openff-units
- openff-qcsubmit >=0.50
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7 changes: 6 additions & 1 deletion docs/releasehistory.md
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Expand Up @@ -8,7 +8,12 @@ Releases follow the ``major.minor.micro`` scheme recommended by
* `micro` increments represent bugfix releases or improvements in documentation

<!-- ## Since last release -->
## Current Development
## Current development

### Tests updated
* [#207] - Adds deployment tests [@mattwthompson @jthorton @Yoshanuikabundi]

## 0.4.1 / 07-11-2024
### Bug fixes
* [#370] - Check that the `extras` field on QCArchive records is not `None` before accessing it to avoid crashes [@ntBre]

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