Test macOS workflow

grimme-lab · Sep 16, 2024 · c4a0e40 · c4a0e40
1 parent bfac71b
commit c4a0e40
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diff --git a/.github/workflows/macos-x86.yaml b/.github/workflows/macos-x86.yaml
@@ -0,0 +1,104 @@
+# This file is part of tad-mctc.
+#
+# 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 '.')" >> $GITHUB_ENV
+
+      - name: Print TOXENV
+        run: echo "TOXENV is set to '${{ env.TOXENV }}'."
+
+      - name: Unittests with tox
+        run: tox -e ${{ env.TOXENV }}-nolibcint
diff --git a/.github/workflows/ubuntu-pytorch-1.yaml b/.github/workflows/ubuntu-pytorch-1.yaml
@@ -85,7 +85,7 @@ jobs:
         run: echo "TOXENV is set to '${{ env.TOXENV }}'."
 
       - name: Unittests with tox
-        run: tox -e ${{ env.TOXENV }}
+        run: tox -e ${{ env.TOXENV }}-libcint
 
       - name: Upload coverage to Codecov
         uses: codecov/codecov-action@v3

diff --git a/.github/workflows/ubuntu.yaml b/.github/workflows/ubuntu.yaml
@@ -86,7 +86,7 @@ jobs:
         run: echo "TOXENV is set to '${{ env.TOXENV }}'."
 
       - name: Unittests with tox
-        run: tox -e ${{ env.TOXENV }}
+        run: tox -e ${{ env.TOXENV }}-libcint
 
       - name: Upload coverage to Codecov
         uses: codecov/codecov-action@v3

diff --git a/setup.cfg b/setup.cfg
@@ -43,7 +43,6 @@ install_requires =
     scipy
     tad-dftd3>=0.3.0
     tad-dftd4>=0.2.0
-    tad-libcint>=0.1.0
     tad-mctc>=0.2.0
     tad-multicharge
     tomli
@@ -75,6 +74,8 @@ dev =
     pytest-xdist
     pyyaml
     tox
+libcint =
+    tad-libcint>=0.1.0
 tox =
     covdefaults
     pyscf

diff --git a/test/test_calculator/test_cache/test_properties.py b/test/test_calculator/test_cache/test_properties.py
@@ -24,11 +24,7 @@
 import torch
 
 from dxtb import GFN1_XTB
-from dxtb._src.calculators.properties.vibration import (
-    IRResult,
-    RamanResult,
-    VibResult,
-)
+from dxtb._src.calculators.properties.vibration import IRResult, VibResult
 from dxtb._src.exlibs.available import has_libcint
 from dxtb._src.typing import DD, Literal, Tensor
 from dxtb.calculators import (

diff --git a/tox.ini b/tox.ini
@@ -18,11 +18,11 @@
 min_version = 4.0
 isolated_build = True
 envlist =
-    py38-torch{1110,1121,1131,201,212,222,231,240},
-    py39-torch{1110,1121,1131,201,212,222,231,240},
-    py310-torch{1110,1121,1131,201,212,222,231,240},
-    py311-torch{1131,201,212,222,231,240}
-    py312-torch{222,231,240}
+    py38-torch{1110,1121,1131,201,212,222,231,240}-{nolibcint,libcint},
+    py39-torch{1110,1121,1131,201,212,222,231,240}-{nolibcint,libcint},
+    py310-torch{1110,1121,1131,201,212,222,231,240}-{nolibcint,libcint},
+    py311-torch{1131,201,212,222,231,240}-{nolibcint,libcint},
+    py312-torch{222,231,240}-{nolibcint,libcint}
 
 [testenv]
 setenv =
@@ -44,7 +44,11 @@ deps =
     torch230:  torch==2.3.0
     torch231:  torch==2.3.1
     torch240:  torch==2.4.0
-    .[tox]
+
+extras =
+    tox
+    libcint: libcint
+
 commands =
     pytest -vv {posargs: \
       -m "not large" \