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Update workflows to 2.4.1 (#66)
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marvinfriede authored Sep 19, 2024
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102 changes: 102 additions & 0 deletions .github/workflows/macos-arm.yaml
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@@ -0,0 +1,102 @@
# This file is part of tad-dftd3.
# SPDX-Identifier: Apache-2.0
#
# 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 }}
34 changes: 19 additions & 15 deletions .github/workflows/macos.yaml → .github/workflows/macos-x86.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,7 @@
# 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:
Expand All @@ -39,34 +39,38 @@ 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 }}

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13 changes: 7 additions & 6 deletions .github/workflows/ubuntu.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -41,15 +41,16 @@ 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"
Expand All @@ -60,7 +61,7 @@ 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"
Expand Down
27 changes: 17 additions & 10 deletions .github/workflows/windows.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -40,27 +40,34 @@ 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 }}
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13 changes: 9 additions & 4 deletions README.rst
Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,8 @@ Torch autodiff for DFT-D3
|release|
|license|
|testubuntu|
|testmacos|
|testmacos_x86|
|testmacos_arm|
|testwindows|
|docs|
|coverage|
Expand Down Expand Up @@ -307,9 +308,13 @@ terms or conditions.
:target: https://github.com/dftd3/tad-dftd3/actions/workflows/ubuntu.yaml
:alt: Tests Ubuntu

.. |testmacos| image:: https://github.com/dftd3/tad-dftd3/actions/workflows/macos.yaml/badge.svg
:target: https://github.com/dftd3/tad-dftd3/actions/workflows/macos.yaml
:alt: Tests macOS
.. |testmacos_x86| image:: https://github.com/dftd3/tad-dftd3/actions/workflows/macos-x86.yaml/badge.svg
:target: https://github.com/dftd3/tad-dftd3/actions/workflows/macos-x86.yaml
:alt: Tests macOS (x86)

.. |testmacos_arm| image:: https://github.com/dftd3/tad-dftd3/actions/workflows/macos-arm.yaml/badge.svg
:target: https://github.com/dftd3/tad-dftd3/actions/workflows/macos-arm.yaml
:alt: Tests macOS (ARM)

.. |testwindows| image:: https://github.com/dftd3/tad-dftd3/actions/workflows/windows.yaml/badge.svg
:target: https://github.com/dftd3/tad-dftd3/actions/workflows/windows.yaml
Expand Down
9 changes: 4 additions & 5 deletions environment.yml → environment.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -18,8 +18,7 @@ channels:
- conda-forge
- pytorch
dependencies:
- numpy
- python>=3.8
- pytorch>=1.11.0
- pip:
- tad-mctc
- numpy<2
- python>=3.8,<3.13
- pytorch>=1.11.0,<2.5
- tad-mctc
12 changes: 11 additions & 1 deletion setup.cfg
Original file line number Diff line number Diff line change
Expand Up @@ -4,10 +4,18 @@ version = attr: tad_dftd3.__version__.__version__
description = Torch autodiff DFT-D3 implementation
long_description = file: README.rst
long_description_content_type = text/x-rst
author = "Sebastian Ehlert, Marvin Friede"
license = Apache-2.0
license_files = LICENSE
classifiers =
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
Expand All @@ -16,6 +24,8 @@ classifiers =
Programming Language :: Python :: 3.11
Programming Language :: Python :: 3.12
Programming Language :: Python :: Implementation :: CPython
Topic :: Scientific/Engineering :: Chemistry
Typing :: Typed
project_urls =
Documentation = https://tad-dftd3.readthedocs.io/en/latest/
Source Code = https://github.com/dftd3/tad-dftd3
Expand All @@ -26,7 +36,7 @@ packages = find:
install_requires =
numpy<2
tad-mctc
torch>=1.11,<2.4
torch>=1.11,<2.5
python_requires = >=3.8, <3.13
include_package_data = True
package_dir =
Expand Down
15 changes: 10 additions & 5 deletions tox.ini
Original file line number Diff line number Diff line change
Expand Up @@ -17,15 +17,16 @@
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
Expand All @@ -42,7 +43,11 @@ 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 \
Expand Down

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