Update workflows to 3.12 and 2.4.1

.github/workflows/macos-arm.yaml

@@ -0,0 +1,104 @@
+# 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 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 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/1302496
+          #
+          # PyTorch<2.2 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 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 }}

.github/workflows/macos.yaml → .github/workflows/macos-x86.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 (macOS)
+name: Tests (macOS x86)
 
 on:
   push:
@@ -41,34 +41,38 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        os: [macos-12, macos-13, macos-14]
-        python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
+        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 now fully supports Python=<3.11
-          # see: https://github.com/pytorch/pytorch/issues/86566
+          # 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 does now support Python 3.12 (macOS only 2.2)
-          # see: https://github.com/pytorch/pytorch/issues/110436
+          # Wheels for macOS x86_64 are deprecated since 2.3.0
+          #
+          # PyTorch<2.2 does only support Python<3.12 (all platforms)
           - 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: "3.12"
+            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 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"
-          # 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 }}
 

.github/workflows/ubuntu.yaml

@@ -43,15 +43,16 @@ jobs:
       matrix:
         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", "2.3.1"]
+        torch-version: ["1.11.0", "1.12.1", "1.13.1", "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/
           #
-          # PyTorch now fully supports Python=<3.11
-          # see: https://github.com/pytorch/pytorch/issues/86566
+          # 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 does now support Python 3.12 (Linux) for 2.2.0 and newer
-          # see: https://github.com/pytorch/pytorch/issues/110436
+          # 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"
@@ -62,7 +63,7 @@ jobs:
             torch-version: "2.0.1"
           - python-version: "3.12"
             torch-version: "2.1.2"
-          # PyTorch<1.13.0 does only support Python=<3.10
+          # PyTorch<1.13.0 does only support Python<3.11 (Linux)
           - python-version: "3.11"
             torch-version: "1.11.0"
           - python-version: "3.11"

.github/workflows/windows.yaml

@@ -42,27 +42,34 @@ jobs:
       fail-fast: false
       matrix:
         os: [windows-latest]
-        python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
+        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"]
+        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 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 does not support Python 3.12 (all platforms)
-          # see: https://github.com/pytorch/pytorch/issues/110436
+          # PyTorch<2.2.0 does only support Python<3.12 (all platforms)
           - python-version: "3.12"
             torch-version: "1.11.0"
-          # PyTorch<1.13.0 does only support Python=<3.10
+          - 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"
-          # On macOS and Windows, 1.13.x is also not supported for Python>=3.10
-          - os: windows-latest
-            python-version: "3.11"
+          - python-version: "3.11"
             torch-version: "1.13.1"
 
     runs-on: ${{ matrix.os }}

README.md

@@ -4,7 +4,7 @@
   <tr>
     <td>Compatibility:</td>
     <td>
-      <img src="https://img.shields.io/badge/Python-3.8%20|%203.9%20|%203.10%20|%203.11-blue.svg" alt="Python Versions"/>
+      <img src="https://img.shields.io/badge/Python-3.8%20|%203.9%20|%203.10%20|%203.11%20|%203.12-blue.svg" alt="Python Versions"/>
       <img src="https://img.shields.io/badge/PyTorch-%3E=1.11.0-blue.svg" alt="PyTorch Versions"/>
     </td>
   </tr>
@@ -31,8 +31,11 @@
       <a href="https://github.com/tad-mctc/tad-multicharge/actions/workflows/ubuntu.yaml">
         <img src="https://github.com/tad-mctc/tad-multicharge/actions/workflows/ubuntu.yaml/badge.svg" alt="Test Status Ubuntu"/>
       </a>
-      <a href="https://github.com/tad-mctc/tad-multicharge/actions/workflows/macos.yaml">
-        <img src="https://github.com/tad-mctc/tad-multicharge/actions/workflows/macos.yaml/badge.svg" alt="Test Status macOS"/>
+      <a href="https://github.com/tad-mctc/tad-multicharge/actions/workflows/macos-x86.yaml">
+        <img src="https://github.com/tad-mctc/tad-multicharge/actions/workflows/macos-x86.yaml/badge.svg" alt="Test Status macOS (x86)"/>
+      </a>
+      <a href="https://github.com/tad-mctc/tad-multicharge/actions/workflows/macos-arm.yaml">
+        <img src="https://github.com/tad-mctc/tad-multicharge/actions/workflows/macos-arm.yaml/badge.svg" alt="Test Status macOS (ARM)"/>
       </a>
       <a href="https://github.com/tad-mctc/tad-multicharge/actions/workflows/windows.yaml">
         <img src="https://github.com/tad-mctc/tad-multicharge/actions/workflows/windows.yaml/badge.svg" alt="Test Status Windows"/>
@@ -120,6 +123,26 @@ The following dependencies are required
 - [pytest](https://docs.pytest.org/) (tests only)
 - [torch](https://pytorch.org/)
 
+
+## Compatibility
+
+| PyTorch \ Python | 3.8                | 3.9                | 3.10               | 3.11               | 3.12               |
+|------------------|--------------------|--------------------|--------------------|--------------------|--------------------|
+| 1.11.0           | :white_check_mark: | :white_check_mark: | :x:                | :x:                | :x:                |
+| 1.12.1           | :white_check_mark: | :white_check_mark: | :white_check_mark: | :x:                | :x:                |
+| 1.13.1           | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: | :x:                |
+| 2.0.1            | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: | :x:                |
+| 2.1.2            | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: | :x:                |
+| 2.2.2            | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: |
+| 2.3.1            | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: |
+| 2.4.1            | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: | :white_check_mark: |
+
+Note that only the latest bug fix version is listed, but all preceding bug fix minor versions are supported.
+For example, although only version 2.2.2 is listed, version 2.2.0 and 2.2.1 are also supported.
+
+On macOS and Windows, PyTorch<2.0.0 does only support Python<3.11.
+
+
 ## Development
 
 For development, additionally install the following tools in your environment.

docs/index.rst

@@ -2,7 +2,7 @@ Torch Autodiff Multicharge
 ==========================
 
 .. image:: https://img.shields.io/badge/python-%3E=3.8-blue.svg
-    :target: https://img.shields.io/badge/python-3.8%20|%203.9%20|%203.10%20|%203.11-blue.svg
+    :target: https://img.shields.io/badge/python-3.8%20|%203.9%20|%203.10%20|%203.11%20|%203.12-blue.svg
     :alt: Python Versions
 
 .. image:: https://img.shields.io/github/v/release/tad-mctc/tad-multicharge
@@ -25,9 +25,13 @@ Torch Autodiff Multicharge
     :target: https://github.com/tad-mctc/tad-multicharge/actions/workflows/ubuntu.yaml
     :alt: Test Status Ubuntu
 
-.. image:: https://github.com/tad-mctc/tad-multicharge/actions/workflows/macos.yaml/badge.svg
-    :target: https://github.com/tad-mctc/tad-multicharge/actions/workflows/macos.yaml
-    :alt: Test Status macOS
+.. image:: https://github.com/tad-mctc/tad-multicharge/actions/workflows/macos-x86.yaml/badge.svg
+    :target: https://github.com/tad-mctc/tad-multicharge/actions/workflows/macos-x86.yaml
+    :alt: Test Status macOS (x86)
+
+.. image:: https://github.com/tad-mctc/tad-multicharge/actions/workflows/macos-arm.yaml/badge.svg
+    :target: https://github.com/tad-mctc/tad-multicharge/actions/workflows/macos-arm.yaml
+    :alt: Test Status macOS (ARM)
 
 .. image:: https://github.com/tad-mctc/tad-multicharge/actions/workflows/windows.yaml/badge.svg
     :target: https://github.com/tad-mctc/tad-multicharge/actions/workflows/windows.yaml

environment.yaml

@@ -20,7 +20,7 @@ channels:
   - conda-forge
   - pytorch
 dependencies:
-  - python>=3.8
-  - pytorch>=1.11.0
-  - pip:
-      - tad-mctc>=0.0.2
+  - numpy<2
+  - python>=3.8,<3.13
+  - pytorch>=1.11.0,<2.5
+  - tad-mctc>=0.0.2

setup.cfg

@@ -8,9 +8,14 @@ author = "Marvin Friede"
 license = Apache-2.0
 license_files = LICENSE
 classifiers =
-    Framework :: Pytest
+    Intended Audience :: Developers
+    Intended Audience :: Science/Research
     License :: OSI Approved :: Apache Software License
     Natural Language :: English
+    Operating System :: MacOS
+    Operating System :: Microsoft :: Windows
+    Operating System :: POSIX
+    Operating System :: POSIX :: Linux
     Programming Language :: Python :: 3
     Programming Language :: Python :: 3 :: Only
     Programming Language :: Python :: 3.8
@@ -19,15 +24,19 @@ classifiers =
     Programming Language :: Python :: 3.11
     Programming Language :: Python :: 3.12
     Programming Language :: Python :: Implementation :: CPython
-    Topic :: Scientific/Engineering
+    Topic :: Scientific/Engineering :: Chemistry
     Typing :: Typed
+project_urls =
+    Documentation = https://tad-multicharge.readthedocs.io/en/latest/
+    Source Code = https://github.com/tad-mctc/tad-multicharge
+    Tracker = https://github.com/tad-mctc/tad-multicharge/issues
 
 [options]
 packages = find:
 install_requires =
     numpy<2
     tad-mctc
-    torch>=1.11,<2.4
+    torch>=1.11,<2.5
 python_requires = >=3.8, <3.13
 package_dir =
     =src