try brew/apt for openbabel

materialsproject · Nov 3, 2022 · df5c2cd · df5c2cd
1 parent 6eeb732
commit df5c2cd
Showing 1 changed file with 13 additions and 8 deletions.
diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml
@@ -38,26 +38,31 @@ jobs:
     needs: lint
     strategy:
       matrix:
-        os: ['windows-latest', 'ubuntu-latest', 'macos-latest']
+        os: ['ubuntu-latest', 'macos-latest'] # TODO openbabel for windows
         package: ["emmet-core", "emmet-builders", "emmet-api"]
         python-version: ["3.8", "3.9", "3.10"]
     steps:
       - uses: actions/checkout@v3
-
-      - name: Set up miniconda with py${{ matrix.python-version }}
-        uses: conda-incubator/setup-miniconda@v2
+      - uses: actions/setup-python@v4
         with:
           python-version: ${{ matrix.python-version }}
 
-      - name: Install OpenBabel
+      - name: Install OpenBabel on Ubuntu
+        if: ${{ matrix.os == 'ubuntu-latest' }}
+        shell: bash -l {0}
+        run: |
+          sudo apt-get update && sudo apt-get install openbabel libopenbabel-dev
+          sudo ln -s /usr/include/openbabel3 /usr/local/include/openbabel3
+      - name: Install OpenBabel on MacOS
+        if: ${{ matrix.os == 'macos-latest' }}
         shell: bash -l {0}
-        run: conda install -c conda-forge openbabel
+        run: brew install open-babel
 
       - name: Install Python dependencies
         shell: bash -l {0}
         run: |
-          python -m pip install --upgrade pip pip-tools
-          pip-sync --user ${{ matrix.package }}/requirements/${{ matrix.os }}_py${{ matrix.python-version }}_extras.txt
+          python3 -m pip install --upgrade pip pip-tools
+          python3 -m piptools sync ${{ matrix.package }}/requirements/${{ matrix.os }}_py${{ matrix.python-version }}_extras.txt
 
       - name: Install editable emmet-core if needed
         shell: bash -l {0}