Adapt GA workflows (#18)

tad-mctc · Apr 26, 2024 · c457822 · c457822
1 parent 88b14ba
commit c457822
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diff --git a/.github/workflows/macos.yaml b/.github/workflows/macos.yaml
@@ -0,0 +1,97 @@
+# This file is part of tad-multicharge.
+#
+# SPDX-Identifier: Apache-2.0
+# Copyright (C) 2024 Grimme Group
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# 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 (macOS)
+
+on:
+  push:
+    branches:
+      - main
+      - master
+    paths-ignore:
+      - "doc*/**"
+      - "./*.ya?ml"
+      - "**/*.md"
+      - "**/*.rst"
+
+  pull_request:
+    paths-ignore:
+      - "doc*/**"
+      - "./*.ya?ml"
+      - "**/*.md"
+      - "**/*.rst"
+
+  workflow_dispatch:
+
+jobs:
+  main:
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [macos-12, macos-13, macos-14]
+        python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
+        # only test oldest and newest version of torch
+        torch-version: ["1.11.0", "2.2.2"]
+        exclude:
+          # PyTorch now fully supports Python=<3.11
+          # see: https://github.com/pytorch/pytorch/issues/86566
+          #
+          # PyTorch does not support Python 3.12 (all platforms)
+          # see: https://github.com/pytorch/pytorch/issues/110436
+          - python-version: "3.12"
+          # PyTorch<1.13.0 does only support Python=<3.10
+          # On macOS and Windows, 1.13.x is also not supported for Python>=3.10
+          - python-version: "3.11"
+            torch-version: "1.11.0"
+          - python-version: "3.11"
+            torch-version: "1.12.1"
+          - python-version: "3.11"
+            torch-version: "1.13.1"
+          # Python 3.8/3.9 is not on macos-latest (macos-14-arm64)
+          # https://github.com/actions/setup-python/issues/696
+          - os: macos-14
+            python-version: "3.8"
+          - os: macos-14
+            python-version: "3.9"
+
+    runs-on: ${{ matrix.os }}
+
+    defaults:
+      run:
+        shell: bash {0}
+
+    steps:
+      - name: Checkout code
+        uses: actions/checkout@v3
+
+      - name: Set up Python ${{ matrix.python-version }}
+        uses: actions/setup-python@v5
+        with:
+          python-version: ${{ matrix.python-version }}
+
+      - name: Install dependencies
+        run: |
+          python3 -m pip install --upgrade pip
+          python3 -m pip install tox
+
+      - name: Determine TOXENV
+        run: echo "TOXENV=py$(echo ${{ matrix.python-version }} | tr -d '.')-torch$(echo ${{ matrix.torch-version }} | tr -d '.')" >> $GITHUB_ENV
+
+      - name: Print TOXENV
+        run: echo "TOXENV is set to '${{ env.TOXENV }}'."
+
+      - name: Unittests with tox
+        run: tox -e ${{ env.TOXENV }}
diff --git a/.github/workflows/python.yaml → .github/workflows/ubuntu.yaml b/.github/workflows/python.yaml → .github/workflows/ubuntu.yaml
@@ -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:
@@ -41,7 +41,7 @@ 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"]
         exclude:
@@ -50,24 +50,12 @@ jobs:
           #
           # PyTorch does not support Python 3.12 (all platforms)
           # 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"
           # 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 +68,7 @@ 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 }}
 

diff --git a/.github/workflows/windows.yaml b/.github/workflows/windows.yaml
@@ -0,0 +1,93 @@
+# This file is part of tad-multicharge.
+#
+# SPDX-Identifier: Apache-2.0
+# Copyright (C) 2024 Grimme Group
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# 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 (Windows)
+
+on:
+  push:
+    branches:
+      - main
+      - master
+    paths-ignore:
+      - "doc*/**"
+      - "./*.ya?ml"
+      - "**/*.md"
+      - "**/*.rst"
+
+  pull_request:
+    paths-ignore:
+      - "doc*/**"
+      - "./*.ya?ml"
+      - "**/*.md"
+      - "**/*.rst"
+
+  workflow_dispatch:
+
+jobs:
+  main:
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [windows-latest]
+        python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
+        # only test oldest and newest version of torch
+        torch-version: ["1.11.0", "2.2.2"]
+        exclude:
+          # PyTorch now fully supports Python=<3.11
+          # see: https://github.com/pytorch/pytorch/issues/86566
+          #
+          # PyTorch does not support Python 3.12 (all platforms)
+          # see: https://github.com/pytorch/pytorch/issues/110436
+          - os: windows-latest
+            python-version: "3.12"
+          # 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: windows-latest
+            python-version: "3.11"
+            torch-version: "1.13.1"
+
+    runs-on: ${{ matrix.os }}
+
+    defaults:
+      run:
+        shell: bash {0}
+
+    steps:
+      - name: Checkout code
+        uses: actions/checkout@v3
+
+      - name: Set up Python ${{ matrix.python-version }}
+        uses: actions/setup-python@v5
+        with:
+          python-version: ${{ matrix.python-version }}
+
+      - name: Install dependencies
+        run: |
+          python3 -m pip install --upgrade pip
+          python3 -m pip install tox
+
+      - name: Determine TOXENV
+        run: echo "TOXENV=py$(echo ${{ matrix.python-version }} | tr -d '.')-torch$(echo ${{ matrix.torch-version }} | tr -d '.')" >> $GITHUB_ENV
+
+      - name: Print TOXENV
+        run: echo "TOXENV is set to '${{ env.TOXENV }}'."
+
+      - name: Unittests with tox
+        run: tox -e ${{ env.TOXENV }}