Make libcint interface optional

.github/workflows/macos-arm.yaml

@@ -0,0 +1,96 @@
+# This file is part of dxtb.
+#
+# 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 arm)
+
+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-14]
+        # Python 3.8/3.9 is not on macos-latest (macos-14-arm64)
+        # https://github.com/actions/setup-python/issues/696
+        python-version: ["3.10", "3.11"]
+        # only test oldest and newest version of torch
+        torch-version: ["1.11.0", "2.4.1"]
+        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 now support Python 3.12 (macOS only 2.2)
+          # see: https://github.com/pytorch/pytorch/issues/110436
+          - python-version: "3.12"
+            torch-version: "1.11.0"
+          # 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"
+
+    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 '.')-nolibcint" >> $GITHUB_ENV
+
+      - name: Print TOXENV
+        run: echo "TOXENV is set to '${{ env.TOXENV }}'."
+
+      - name: Unittests with tox
+        run: EXTRAS=pyscf tox -e ${{ env.TOXENV }}

.github/workflows/macos-x86.yaml

@@ -0,0 +1,104 @@
+# This file is part of dxtb.
+#
+# 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 x86)
+
+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]
+        python-version: ["3.8", "3.9", "3.10", "3.11"]
+        # only test oldest and newest version of torch
+        torch-version: ["1.11.0", "2.2.2"]
+        exclude:
+          # Check latest versions here: https://download.pytorch.org/whl/torch/
+          #
+          # PyTorch issues:
+          # 3.11: https://github.com/pytorch/pytorch/issues/86566
+          # 3.12: https://github.com/pytorch/pytorch/issues/110436
+          # 3.13: https://github.com/pytorch/pytorch/issues/130249
+          #
+          # Wheels for macOS x86_64 are deprecated since 2.3.0
+          #
+          # PyTorch<2.2.0 does only support Python<3.12 (all platforms)
+          - 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<2.0.0 does only support Python<3.11 (macOS and Windows)
+          - 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"
+
+    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 '.')-nolibcint" >> $GITHUB_ENV
+
+      - name: Print TOXENV
+        run: echo "TOXENV is set to '${{ env.TOXENV }}'."
+
+      - name: Unittests with tox
+        run: EXTRAS=pyscf tox -e ${{ env.TOXENV }}

.github/workflows/ubuntu-nolibcint.yaml

@@ -0,0 +1,99 @@
+# This file is part of dxtb.
+#
+# 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 (Ubuntu, no libcint)
+
+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: [ubuntu-latest]
+        python-version: ["3.8", "3.9", "3.10", "3.11"]
+        torch-version: ["2.4.1"]
+        exclude:
+          # Check latest versions here: https://download.pytorch.org/whl/torch/
+          #
+          # PyTorch issues:
+          # 3.11: https://github.com/pytorch/pytorch/issues/86566
+          # 3.12: https://github.com/pytorch/pytorch/issues/110436
+          # 3.13: https://github.com/pytorch/pytorch/issues/130249
+          #
+          # PyTorch<2.2.0 does only support Python<3.12 (all platforms)
+          - python-version: "3.12"
+            torch-version: "2.0.1"
+          - python-version: "3.12"
+            torch-version: "2.1.2"
+
+    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 '.')-nolibcint" >> $GITHUB_ENV
+
+      - name: Print TOXENV
+        run: echo "TOXENV is set to '${{ env.TOXENV }}'."
+
+      - name: Unittests with tox
+        run: EXTRAS=pyscf tox -e ${{ env.TOXENV }}
+
+      - name: Upload coverage to Codecov
+        uses: codecov/codecov-action@v3
+        if: >
+          matrix.python-version == '3.11' &&
+          matrix.torch-version == '2.2.2' &&
+          matrix.os == 'ubuntu-latest'
+        with:
+          files: ./coverage.xml # optional
+          token: ${{ secrets.CODECOV_TOKEN }} # required
+          verbose: true # optional (default = false)

.github/workflows/ubuntu-pytorch-1.yaml

@@ -85,15 +85,4 @@ jobs:
         run: echo "TOXENV is set to '${{ env.TOXENV }}'."
 
       - name: Unittests with tox
-        run: tox -e ${{ env.TOXENV }}
-
-      - name: Upload coverage to Codecov
-        uses: codecov/codecov-action@v3
-        if: >
-          matrix.python-version == '3.11' &&
-          matrix.torch-version == '2.2.2' &&
-          matrix.os == 'ubuntu-latest'
-        with:
-          files: ./coverage.xml # optional
-          token: ${{ secrets.CODECOV_TOKEN }} # required
-          verbose: true # optional (default = false)
+        run: EXTRAS=pyscf tox -e ${{ env.TOXENV }}-libcint

.github/workflows/ubuntu.yaml

@@ -44,7 +44,7 @@ jobs:
         os: [ubuntu-latest]
         # python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
         python-version: ["3.8", "3.9", "3.10", "3.11"]
-        torch-version: ["2.0.1", "2.1.2", "2.2.2", "2.3.1"]
+        torch-version: ["2.0.1", "2.1.2", "2.2.2", "2.3.1", "2.4.1"]
         exclude:
           # Check latest versions here: https://download.pytorch.org/whl/torch/
           #
@@ -86,7 +86,7 @@ jobs:
         run: echo "TOXENV is set to '${{ env.TOXENV }}'."
 
       - name: Unittests with tox
-        run: tox -e ${{ env.TOXENV }}
+        run: EXTRAS=pyscf tox -e ${{ env.TOXENV }}-libcint
 
       - name: Upload coverage to Codecov
         uses: codecov/codecov-action@v3