Run full test suite on Windows

.github/workflows/lint.yml

@@ -10,19 +10,16 @@ permissions:
   contents: read
 
 jobs:
-  build:
+  lint:
     # prevent this action from running on forks
     if: github.repository == 'materialsproject/pymatgen'
     runs-on: ubuntu-latest
-    strategy:
-      matrix:
-        python-version: ['3.8']
     steps:
       - uses: actions/checkout@v3
-      - name: Set up Python ${{ matrix.python-version }}
+      - name: Set up Python
         uses: actions/setup-python@v4
         with:
-          python-version: ${{ matrix.python-version }}
+          python-version: '3.8'
           cache: pip
           cache-dependency-path: setup.py
       - name: Install dependencies

.github/workflows/test-linux.yml → .github/workflows/test.yml

@@ -1,7 +1,7 @@
 # This workflow runs only on Ubuntu and aims to be more complete than the Mac and Windows workflows.
 # In particular, Openbabel and many of the external command line dependencies are included for testing.defaults:
 # The ext package is also only tested in this workflow. Coverage is computed based on this workflow.
-name: Testing Linux
+name: Tests
 
 on:
   push:
@@ -13,20 +13,22 @@ permissions:
   contents: read
 
 jobs:
-  test:
+  pytest:
     # prevent this action from running on forks
     if: github.repository == 'materialsproject/pymatgen'
     strategy:
       matrix:
+        os: [ubuntu-latest, windows-latest]
         python-version: ['3.8']
         # pytest-split automatically distributes work load so parallel jobs finish in similar time
         split: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
 
-    runs-on: ubuntu-latest
+    runs-on: ${{ matrix.os }}
+    continue-on-error: true
 
     env:
       PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }}
-      MPLBACKEND: "Agg"
+      MPLBACKEND: Agg
       PMG_TEST_FILES_DIR: ${{ github.workspace }}/test_files
       GULP_LIB: ${{ github.workspace }}/cmd_line/gulp/Libraries
 
@@ -38,28 +40,33 @@ jobs:
           python-version: ${{ matrix.python-version }}
           cache: pip
           cache-dependency-path: setup.py
+      - name: Add CLIs to GITHUB_PATH
+        if: runner.os != 'Windows'
+        # This is the way to update env variables in a way that persist for the entire job.
+        run: |
+          for pkg in cmd_line/*;
+            do echo "$(pwd)/cmd_line/$pkg/Linux_64bit" >> "$GITHUB_PATH";
+          done
       - name: Install dependencies
         run: |
-          # Note that this is the way to update env variables in a way that persist for the entire job.
-          for pkg in `ls cmd_line`; do echo "`pwd`/cmd_line/$pkg/Linux_64bit" >> $GITHUB_PATH; done
           pip install --upgrade pip wheel
           pip install m3gnet
           pip install -e '.[dev,optional]'
       - name: pytest split ${{ matrix.split }}
-        # to update the test durations, run pytest --store-durations --durations-path test_files/.pytest-split-durations
+        # to update the test durations, run
+        # pytest --store-durations --durations-path test_files/.pytest-split-durations
         # and commit the results
         continue-on-error: true
         run: |
-          pytest --cov=pymatgen --splits 10 --group ${{ matrix.split }} \
-            --durations-path test_files/.pytest-split-durations
+          pytest --cov=pymatgen --splits 10 --group ${{ matrix.split }} --durations-path test_files/.pytest-split-durations
       - name: Upload coverage
         uses: actions/upload-artifact@v3
         with:
           name: coverage-${{ matrix.split }}
           path: .coverage
 
   coverage:
-    needs: test
+    needs: pytest
     runs-on: ubuntu-latest
     steps:
       - uses: actions/checkout@v3

setup.py

@@ -126,12 +126,14 @@
             # "hiphive>=0.6",
             # "m3gnet>=0.0.8",
             "ase>=3.22.1",
-            "BoltzTraP2>=22.3.2",
+            # https://peps.python.org/pep-0508/#environment-markers
+            "BoltzTraP2>=22.3.2; platform_system!='Windows'",
             "chemview>=0.6",
             "f90nml>=1.1.2",
             "fdint>=2.0.2",
             "galore>=0.6.1",
-            "h5py>=3.6.0",
+            "h5py==3.6.0",  # pinned due to 3.7 crashing on windows
+            # https://github.com/h5py/h5py/issues/2110
             "jarvis-tools>=2020.7.14",
             "netCDF4>=1.5.8",
             "phonopy>=2.4.2",