Merge pull request #29 from hmacdope/ci_and_tests

CI fixes for conda forge

Author: kaminow

.github/workflows/CI.yaml

@@ -9,6 +9,16 @@ on:
       - "main"
   schedule:
     - cron: "0 0 * * *"
+  workflow_dispatch:
+
+concurrency:
+  group: "${{ github.workflow }}-${{ github.ref }}"
+  cancel-in-progress: true
+
+defaults:
+  run:
+    shell: bash -l {0}
+
 
 jobs:
   test:
@@ -18,13 +28,13 @@ jobs:
       fail-fast: false
       matrix:
         os: [macOS-latest, ubuntu-latest]
-        python-version: [3.9, "3.10"]
+        python-version: ["3.10", "3.11"]
 
     steps:
-    - uses: actions/checkout@v3
+    - name: Checkout Repository
+      uses: actions/checkout@v3
 
     - name: Additional info about the build
-      shell: bash
       run: |
         uname -a
         df -h
@@ -33,35 +43,30 @@ jobs:
 
     # More info on options: https://github.com/conda-incubator/setup-miniconda
     - name: Setup 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
-        extra-specs: |
+        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=mtenn --cov-report=xml --color=yes mtenn/tests/
 
-    - name: CodeCov
+    - name: Upload Code Coverage to Codecov
+      uses: codecov/codecov-action@v3
+      # Don't upload coverage scheduled or on fork
       if: ${{ github.repository == 'choderalab/mtenn'
-                && github.event != 'schedule' }}
-      uses: codecov/codecov-action@v1
+              && github.event != 'schedule' }}
       with:
         file: ./coverage.xml
         flags: unittests
         name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}
+        fail_ci_if_error: false

devtools/conda-envs/test_env.yaml

@@ -1,7 +1,6 @@
 name: test
 channels:
   - conda-forge
-  - dglteam
 dependencies:
   - pytorch
   - pytorch_geometric