Repository: theochem/AtomDB (language: python)

Issue:
Windows builds failing
Windows builds on Github Actions fail, I think because you can't install PySCF on Windows.

Proposed solution: Remove the Windows builds from Github Actions and don't support Windows. Most people use WSL for this kind of stuff now anyway.

Let me know what you all think and I'll update the .github/ folder.


Discussion / hints:
I'm fine with this solution, but I'm forgetting why AtomDB has a dependence on PySCF? Is it a mandatory dependence? 

We should document cleanly that one needs to install Windows Subsystem for Linux. Probably link to Microsoft's documentation, 
https://learn.microsoft.com/en-us/windows/wsl/

Fix patch:
diff --git a/.github/workflows/website.yaml b/.github/workflows/website.yaml
index fb633b23..437dcf3b 100644
--- a/.github/workflows/website.yaml
+++ b/.github/workflows/website.yaml
@@ -3,30 +3,32 @@ name: build_website
 on:
 
   push:
+    branches:
+      - master
+      - main
 
+  # this ensures that the website is built when a PR is opened, synchronized, reopened, or closed
+  # and the PR is not breaking the website building process
+  pull_request:
+    types: [opened, synchronize, reopened, closed]
     branches:
+      - main
       - master
 
 permissions:
-
   contents: write
   deployments: write
   pages: write
 
 jobs:
-
   build:
-
     runs-on: ubuntu-latest
-
     permissions:
-
       contents: write
       deployments: write
       pages: write
 
     steps:
-
     - name: Checkout repository
       uses: actions/checkout@v4
 
@@ -48,8 +50,7 @@ jobs:
     - name: Create soft links
       run: |
         cd website
-        ln -s ../docs/notebooks ./examples
-        ln -s ../docs/notebooks/images ./examples/images
+        cp -lR ../docs/notebooks ./examples
         ln -s ../docs/source ./api
         cd ../
 
@@ -65,10 +66,10 @@ jobs:
       # inspired by https://github.com/orgs/community/discussions/26724
       # only push to gh-pages if the master branch has been updated
     - name: GitHub Pages Action
-      # if: ${{ github.event_name == 'push' && github.ref == 'refs/heads/master' }}
-      uses: peaceiris/actions-gh-pages@v3
+      if: ${{ github.event_name == 'push' && github.ref == 'refs/heads/master' }}
+      uses: peaceiris/actions-gh-pages@v4.0.0
       with:
         github_token: ${{ secrets.GITHUB_TOKEN }}
         publish_dir: ./website/_build/html
         publish_branch: gh-pages
-        cname: atomdb.qcdevs.org
\ No newline at end of file
+        cname: atomdb.qcdevs.org
diff --git a/website/installation.rst b/website/installation.rst
index e0996704..5dc3d7d1 100644
--- a/website/installation.rst
+++ b/website/installation.rst
@@ -3,6 +3,11 @@
 Installation
 ############
 
+.. note::
+   Because the dependency `PySCF <https://pyscf.org/user/install.html>`
+   does not support Windows, `AtomDB` is not supported on Windows. But we can use
+   `AtomDB` with `Windows Subsystem for Linux (WSL) <https://learn.microsoft.com/en-us/windows/wsl/>`_.
+
 Downloading Code
 ================
 
@@ -136,4 +141,4 @@ formats, run,
 
 .. code-block:: bash
 
-    make
\ No newline at end of file
+    make


Test patch:
diff --git a/.github/workflows/pytest.yaml b/.github/workflows/pytest.yaml
index d83d169e..d6dcaec1 100644
--- a/.github/workflows/pytest.yaml
+++ b/.github/workflows/pytest.yaml
@@ -15,14 +15,16 @@ jobs:
 
     strategy:
       matrix:
-        os: ["ubuntu-latest", "windows-latest"]
-        py: ["3.9", "3.10", "3.11"]
+        # windows-latest is not supported because pyscf is not supported on windows
+        # https://pyscf.org/user/install.html
+        os: ["ubuntu-latest", "macos-latest"]
+        py: ["3.9", "3.10", "3.11", "3.12"]
 
     steps:
-      - uses: "actions/checkout@v3"
+      - uses: "actions/checkout@v4"
 
       - name: Setup python for test ${{ matrix.py }}
-        uses: actions/setup-python@v4
+        uses: actions/setup-python@v5
         with:
           python-version: ${{ matrix.py }}
 
@@ -56,4 +58,4 @@ jobs:
           job-summary: true
           click-to-expand: true
           report-title: 'Dev Test Report'
-          pytest-args: '-m dev'
\ No newline at end of file
+          pytest-args: '-m dev'