Merge branch 'choderalab:main' into qm9dataset-update

choderalab · Sep 15, 2023 · 24e46d0 · 24e46d0
2 parents e62cd52 + 10f7d0f
commit 24e46d0
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Showing 2 changed files with 15 additions and 13 deletions.
diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml
@@ -15,11 +15,20 @@ on:
     #   (from https://help.github.com/en/actions/reference/events-that-trigger-workflows#scheduled-events-schedule)
     - cron: "0 0 * * 0"
 
+concurrency:
+  group: "${{ github.workflow }}-${{ github.ref }}"
+  cancel-in-progress: true
+
+defaults:
+  run:
+    shell: bash -l {0}
+
 jobs:
   test:
     name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}
     runs-on: ${{ matrix.os }}
     strategy:
+      fail-fast: false
       matrix:
         os: [macOS-latest, ubuntu-latest]
         python-version: [3.9, "3.10", "3.11"]
@@ -28,33 +37,30 @@ jobs:
       - uses: actions/checkout@v3
 
       - name: Additional info about the build
-        shell: bash
         run: |
           uname -a
           df -h
           ulimit -a
 
       # More info on options: https://github.com/marketplace/actions/provision-with-micromamba
-      - uses: mamba-org/provision-with-micromamba@main
+      - uses: mamba-org/setup-micromamba@v1
         with:
           environment-file: devtools/conda-envs/test_env.yaml
-          environment-name: test
-          channels: conda-forge,defaults
-          extra-specs: |
+          cache-environment: true
+          cache-downloads: true
+          create-args: >-
             python=${{ matrix.python-version }}
 
       - name: Install package
         # conda setup requires this special shell
-        shell: bash -l {0}
         run: |
           python -m pip install . --no-deps
           micromamba list
 
       - name: Run tests
         # conda setup requires this special shell
-        shell: bash -l {0}
         run: |
-          pytest -v --cov=modelforge --cov-report=xml --color=yes modelforge/tests/
+          pytest -v --cov=modelforge --cov-report=xml --color=yes --durations=10 modelforge/tests/
 
       - name: CodeCov
         uses: codecov/codecov-action@v3

diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
@@ -1,8 +1,6 @@
 name: test
 channels:
   - conda-forge
-
-  - defaults
 dependencies:
   # Base depends
   - python
@@ -22,15 +20,13 @@ dependencies:
   - openff-units
   - pint
 
-    # Testing
+  # Testing
   - pytest
   - pytest-cov
   - codecov
   - qcelemental=0.25.1
   - qcportal
   - requests
 
-    # Pip-only installs
   - pip:
       - pedantic
-  #  - codecov