Workflow

.github/workflows/python.yml → .github/workflows/ubuntu.yml

@@ -14,7 +14,7 @@
 # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 # See the License for the specific language governing permissions and
 # limitations under the License.
-name: Tests
+name: Tests (Ubuntu)
 
 on:
   push:
@@ -41,33 +41,32 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        os: [ubuntu-latest, macos-latest, windows-latest]
+        os: [ubuntu-latest]
         python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
-        torch-version: ["1.11.0", "1.12.1", "1.13.1", "2.0.1", "2.1.2", "2.2.2"]
+        torch-version: ["1.11.0", "1.12.1", "1.13.1", "2.0.1", "2.1.2", "2.2.2", "2.3.1"]
         exclude:
+          # Check latest versions here: https://download.pytorch.org/whl/torch/
+          #
           # PyTorch now fully supports Python=<3.11
           # see: https://github.com/pytorch/pytorch/issues/86566
           #
-          # PyTorch does not support Python 3.12 (all platforms)
+          # PyTorch does now support Python 3.12 (Linux) for 2.2.0 and newer
           # see: https://github.com/pytorch/pytorch/issues/110436
-          - os: ubuntu-latest
-            python-version: "3.12"
-          - os: macos-latest
-            python-version: "3.12"
-          - os: windows-latest
-            python-version: "3.12"
+          - python-version: "3.12"
+            torch-version: "1.11.0"
+          - python-version: "3.12"
+            torch-version: "1.12.1"
+          - python-version: "3.12"
+            torch-version: "1.13.1"
+          - python-version: "3.12"
+            torch-version: "2.0.1"
+          - python-version: "3.12"
+            torch-version: "2.1.2"
           # PyTorch<1.13.0 does only support Python=<3.10
           - python-version: "3.11"
             torch-version: "1.11.0"
           - python-version: "3.11"
             torch-version: "1.12.1"
-          # On macOS and Windows, 1.13.x is also not supported for Python>=3.10
-          - os: macos-latest
-            python-version: "3.11"
-            torch-version: "1.13.1"
-          - os: windows-latest
-            python-version: "3.11"
-            torch-version: "1.13.1"
 
     runs-on: ${{ matrix.os }}
 
@@ -80,7 +79,7 @@ jobs:
         uses: actions/checkout@v3
 
       - name: Set up Python ${{ matrix.python-version }}
-        uses: actions/setup-python@v4
+        uses: actions/setup-python@v5
         with:
           python-version: ${{ matrix.python-version }}
 

docs/requirements.txt

@@ -1,3 +1,14 @@
+numpy<2
+pydantic>=2.0.0
+scipy
+tad-dftd3>=0.3.0
+tad-dftd4>=0.2.0
+tad-libcint>=0.1.0
+tad-mctc>=0.2.0
+tad-multicharge
+tomli
+tomli-w
+torch>=1.11.0,<=2.2.2
 sphinx
 sphinx-book-theme
 sphinx-copybutton