Add deployment tests

Rename action

Add test dependencies

Add AmberTools to non-OpenEye builds

Try installing against test environments

Fix filenames

.github/workflows/deployment.yaml

@@ -0,0 +1,95 @@
+name: Deployment tests
+
+on:
+  push:
+    branches:
+      - "main"
+  pull_request:
+    branches:
+      - "main"
+  release:
+    types:
+      - released
+      - prereleased
+  schedule:
+    - cron: "0 0 * * *"
+  workflow_dispatch:
+
+defaults:
+  run:
+    shell: bash -l {0}
+
+jobs:
+  test:
+
+    name: ${{ matrix.os }}, 🐍=${{ matrix.python-version }}, 👁️=${{ matrix.openeye }}
+    runs-on: ${{ matrix.os }}
+
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest, macos-latest]
+        python-version: ["3.8"]
+        openeye: ["true", "false"]
+
+    env:
+      OE_LICENSE: ${{ github.workspace }}/oe_license.txt
+
+    steps:
+      - uses: actions/checkout@v3
+
+      - name: Install latest release from conda with OpenEye Toolkits
+        if: ${{ matrix.openeye == 'false' }}
+        uses: mamba-org/provision-with-micromamba@main
+        with:
+          environment-file: devtools/conda-envs/test-env.yaml
+          extra-specs: |
+            python=${{ matrix.python-version }}
+            openff-bespokefit
+
+      - name: Install latest release from conda without OpenEye Toolkits
+        if: ${{ matrix.openeye == 'true' }}
+        uses: mamba-org/provision-with-micromamba@main
+        with:
+          environment-file: devtools/conda-envs/no_openeye.yaml
+          extra-specs: |
+            python=${{ matrix.python-version }}
+            openff-bespokefit
+
+      - name: License OpenEye Toolkits
+        if: ${{ matrix.openeye == true }}
+        env:
+          OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }}
+        run: |
+          echo "${OE_LICENSE_TEXT}" > ${OE_LICENSE}
+          python -c "from openeye import oechem; assert oechem.OEChemIsLicensed()"
+
+      - name: Conda environment Information
+        run: |
+          conda info
+          conda list
+
+      - name: Verify that the latest version was installed
+        run: |
+          # Move so that we don't just look at tags in the checked-out repo
+          cd /tmp/
+
+          export LATEST_TAG=$(git ls-remote --tags https://github.com/openforcefield/openff-bespokefit.git | cut -f2 | grep -E "([0-9]+)\.([0-9]+)\.([0-9]+)$" | sort --version-sort | tail -1 | sed 's/refs\/tags\///')
+          export FOUND_VER=$(python -c "import openff.bespokefit; print(openff.bespokefit.__version__)")
+
+          echo "Latest tag is"
+          echo $LATEST_TAG
+          echo "Found version is"
+          echo $FOUND_VER
+
+          if [[ $LATEST_TAG != $FOUND_VER ]];
+            then echo "Version mismatch"
+            exit 1
+          fi
+
+          cd -
+
+      - name: Run tests
+        run: |
+          pytest -v openff/bespokefit/tests
+

devtools/conda-envs/deployment.yaml

@@ -0,0 +1,11 @@
+name: latest-deployment
+channels:
+  - conda-forge
+dependencies:
+  - openff-bespokefit
+  - ambertools
+  - pytest
+  - pytest-cov
+  - pytest-asyncio
+  - pytest-celery
+  - requests-mock

devtools/conda-envs/deployment_openeye.yaml

@@ -0,0 +1,12 @@
+name: latest-deployment
+channels:
+  - conda-forge
+  - openeye
+dependencies:
+  - openff-bespokefit
+  - openeye-toolkits
+  - pytest
+  - pytest-cov
+  - pytest-asyncio
+  - pytest-celery
+  - requests-mock