From c3b1a10d98096605d4807d794f4114528d5a9942 Mon Sep 17 00:00:00 2001 From: Marvin Friede <51965259+marvinfriede@users.noreply.github.com> Date: Wed, 18 Sep 2024 21:09:47 -0500 Subject: [PATCH] Update workflows to 2.4.1 (#65) --- .github/workflows/macos-arm.yaml | 104 ++++++++++++++++++ .../workflows/{macos.yaml => macos-x86.yaml} | 34 +++--- .github/workflows/ubuntu.yaml | 13 ++- .github/workflows/windows.yaml | 27 +++-- README.md | 28 ++++- docs/index.rst | 12 +- environment.yaml | 11 +- setup.cfg | 12 +- tox.ini | 15 ++- 9 files changed, 204 insertions(+), 52 deletions(-) create mode 100644 .github/workflows/macos-arm.yaml rename .github/workflows/{macos.yaml => macos-x86.yaml} (73%) diff --git a/.github/workflows/macos-arm.yaml b/.github/workflows/macos-arm.yaml new file mode 100644 index 0000000..d9aa810 --- /dev/null +++ b/.github/workflows/macos-arm.yaml @@ -0,0 +1,104 @@ +# This file is part of tad-dftd4. +# +# 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 }} diff --git a/.github/workflows/macos.yaml b/.github/workflows/macos-x86.yaml similarity index 73% rename from .github/workflows/macos.yaml rename to .github/workflows/macos-x86.yaml index c2642e5..7cb4015 100644 --- a/.github/workflows/macos.yaml +++ b/.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 }} diff --git a/.github/workflows/ubuntu.yaml b/.github/workflows/ubuntu.yaml index 670aaff..78f69e8 100644 --- a/.github/workflows/ubuntu.yaml +++ b/.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" diff --git a/.github/workflows/windows.yaml b/.github/workflows/windows.yaml index 3ec1db7..dcc81d4 100644 --- a/.github/workflows/windows.yaml +++ b/.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 }} diff --git a/README.md b/README.md index 0270cd0..5178059 100644 --- a/README.md +++ b/README.md @@ -4,7 +4,7 @@ Compatibility: - Python Versions + Python Versions PyTorch Versions @@ -32,7 +32,10 @@ Test Status Ubuntu - Test Status macOS + Test Status macOS (x86) + + + Test Status macOS (ARM) Test Status Windows @@ -68,6 +71,7 @@ For alternative implementations, also check out: - [dftd4](https://dftd4.readthedocs.io): Implementation of the DFT-D4 dispersion model in Fortran with Python bindings. - [cpp-d4](https://github.com/dftd4/cpp-d4): Implementation of the DFT-D4 dispersion model in C++. + ## Installation ### pip @@ -119,6 +123,26 @@ The following dependencies are required - [torch](https://pytorch.org/) - [pytest](https://docs.pytest.org/) (tests only) + +## 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. diff --git a/docs/index.rst b/docs/index.rst index e19d884..21cb103 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -2,7 +2,7 @@ Torch autodiff for DFT-D4 ========================= .. 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/dftd4/tad-dftd4 @@ -25,9 +25,13 @@ Torch autodiff for DFT-D4 :target: https://github.com/dftd4/tad-dftd4/actions/workflows/ubuntu.yaml :alt: Test Status Ubuntu -.. image:: https://github.com/dftd4/tad-dftd4/actions/workflows/macos.yaml/badge.svg - :target: https://github.com/dftd4/tad-dftd4/actions/workflows/macos.yaml - :alt: Test Status macOS +.. image:: https://github.com/dftd4/tad-dftd4/actions/workflows/macos-x86.yaml/badge.svg + :target: https://github.com/dftd4/tad-dftd4/actions/workflows/macos-x86.yaml + :alt: Test Status macOS (x86) + +.. image:: https://github.com/dftd4/tad-dftd4/actions/workflows/macos-arm.yaml/badge.svg + :target: https://github.com/dftd4/tad-dftd4/actions/workflows/macos-arm.yaml + :alt: Test Status macOS (ARM) .. image:: https://github.com/dftd4/tad-dftd4/actions/workflows/windows.yaml/badge.svg :target: https://github.com/dftd4/tad-dftd4/actions/workflows/windows.yaml diff --git a/environment.yaml b/environment.yaml index b54e23a..fed1126 100644 --- a/environment.yaml +++ b/environment.yaml @@ -20,9 +20,8 @@ channels: - conda-forge - pytorch dependencies: - - numpy - - python>=3.8 - - pytorch>=1.11.0 - - pip: - - tad-mctc - - tad-multicharge + - numpy<2 + - python>=3.8,<3.13 + - pytorch>=1.11.0,<2.5 + - tad-mctc + - tad-multicharge diff --git a/setup.cfg b/setup.cfg index ed541ce..6910216 100644 --- a/setup.cfg +++ b/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 @@ -19,7 +24,7 @@ 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 [options] @@ -28,8 +33,7 @@ install_requires = numpy<2 tad-mctc tad-multicharge - torch>=1.11 - torch>=1.11,<2.4 + torch>=1.11,<2.5 typing-extensions python_requires = >=3.8, <3.13 package_dir = diff --git a/tox.ini b/tox.ini index 1cf7d0f..d3e1538 100644 --- a/tox.ini +++ b/tox.ini @@ -18,15 +18,16 @@ min_version = 4.0 isolated_build = True envlist = - py38-torch{1110,1121,1131,201,212,222}, - py39-torch{1110,1121,1131,201,212,222}, - py310-torch{1110,1121,1131,201,212,222}, - py311-torch{1131,201,212,221} - py312-torch{222,231} + py38-torch{1110,1121,1131,201,212,222,231,241}, + py39-torch{1110,1121,1131,201,212,222,231,241}, + py310-torch{1110,1121,1131,201,212,222,231,241}, + py311-torch{1131,201,212,222,231,241} + py312-torch{222,231,241} [testenv] setenv = PIP_EXTRA_INDEX_URL = {env:PIP_EXTRA_INDEX_URL:https://download.pytorch.org/whl/cpu} + deps = torch1110: torch==1.11.0 torch1120: torch==1.12.0 @@ -43,7 +44,11 @@ deps = torch222: torch==2.2.2 torch230: torch==2.3.0 torch231: torch==2.3.1 + torch240: torch==2.4.0 + torch241: torch==2.4.1 + torch250: torch==2.5.0 .[tox] + commands = pytest -vv {posargs: \ -n logical \