Merge pull request #27 from iantbeck/master

Docs and CI fixes

.github/workflows/continuous_integration.yml

@@ -74,17 +74,4 @@ jobs:
     - name: Environment Information
       run: |
         mamba info
-        mamba list --show-channel-urls
-
-    - name: Build Documentation
-      run: |
-        python -m pip install . --no-deps
-        cd docs
-        make html
-
-    - name: GitHub Pages Deploy
-      uses: JamesIves/[email protected]
-      if: github.event_name == 'push' && github.repository == 'CCQC/PES-Learn' && ( startsWith( github.ref, 'refs/tags/' ) || github.ref == 'refs/heads/master' )
-      with:
-        branch: gh-pages
-        folder: docs/build/html
+        mamba list --show-channel-urls

.github/workflows/docs.yml

@@ -0,0 +1,48 @@
+name: Documentation
+
+on:
+  push:
+    branches:
+      - master
+  pull_request:
+    branches:
+      - master
+
+jobs:
+  # Build job
+  build:
+    defaults:
+      run:
+        shell: bash -el {0}
+    runs-on: ubuntu-latest
+    steps:
+      - name: Checkout
+        uses: actions/checkout@v3
+
+      - name: Create Environment
+        uses: conda-incubator/setup-miniconda@v2
+        with:
+          activate-environment: docs-env
+          environment-file: docs/requirements.yml
+          python-version: ${{ matrix.cfg.python-version }}
+          miniforge-variant: Mambaforge
+          use-mamba: true
+          add-pip-as-python-dependency: true
+          channels: conda-forge
+
+      - name: Conda Environment
+        run: |
+          mamba info
+          mamba list
+
+      - name: Build Documentation
+        run: |
+          cd docs
+          make html
+
+      - name: GitHub Pages Deploy
+        uses: JamesIves/[email protected]
+        if: github.event_name == 'push' && github.repository == 'CCQC/PES-Learn' && ( startsWith( github.ref, 'refs/tags/' ) || github.ref == 'refs/heads/master' )
+        with:
+          branch: gh-pages
+          folder: docs/build/html

docs/requirements.yml

@@ -22,7 +22,7 @@ dependencies:
     - pandas >=0.24
     - hyperopt >=0.1.1
     - cclib >=1.6
-    - torch >=1.0.1
+    - pytorch >=1.0.1
     - joblib >=1.3.0
     - qcelemental >=0.27.1
     - qcengine >=0.26.0