tad-dftd3/tox.ini at main · dftd3/tad-dftd3 · GitHub

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# This file is part of tad-dftd3.
#
# 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.
[tox]
min_version = 4.0
isolated_build = True
envlist =
    # Full catalogue of supported Python/PyTorch combinations, so that any of
    # them can be run with a bare `tox` or listed with `tox -l`.
    #
    # This list is independent of the CI matrix: the workflows select single
    # environments with `tox -e pyXY-torchZ` and never read `envlist`.
    py38-torch{1110,1120,1121,1130,1131,200,201,210,211,212,220,221,222,230,231,240,241},
    py39-torch{1110,1120,1121,1130,1131,200,201,210,211,212,220,221,222,230,231,240,241,250,251,260,270,271,280},
    py310-torch{1120,1121,1130,1131,200,201,210,211,212,220,221,222,230,231,240,241,250,251,260,270,271,280,290,291,2100,2110,2120,2121,2130,2140},
    py311-torch{1130,1131,200,201,210,211,212,220,221,222,230,231,240,241,250,251,260,270,271,280,290,291,2100,2110,2120,2121,2130,2140},
    py312-torch{220,221,222,230,231,240,241,250,251,260,270,271,280,290,291,2100,2110,2120,2121,2130,2140},
    py313-torch{260,270,271,280,290,291,2100,2110,2120,2121,2130,2140},
    py314-torch{290,291,2100,2110,2120,2121,2130,2140},

[testenv]
setenv =
    PIP_EXTRA_INDEX_URL = {env:PIP_EXTRA_INDEX_URL:https://download.pytorch.org/whl/cpu}
    PYTHONFAULTHANDLER = 1
    TORCHINDUCTOR_CACHE_DIR = {envtmpdir}/torch_cache

deps =
    # PyTorch wheels before 2.3.0 are compiled against the NumPy 1.x C-API.
    # Importing them with NumPy 2 installed only emits a warning
    # ("Failed to initialize NumPy: _ARRAY_API not found"), but every
    # conversion (torch.from_numpy, Tensor.numpy()) then fails with
    # "RuntimeError: Numpy is not available".
    torch{1110,1120,1121,1130,1131,200,201,210,211,212,220,221,222}: numpy<2

    torch1110: torch==1.11.0
    torch1120: torch==1.12.0
    torch1121: torch==1.12.1
    torch1130: torch==1.13.0
    torch1131: torch==1.13.1
    torch200:  torch==2.0.0
    torch201:  torch==2.0.1
    torch210:  torch==2.1.0
    torch211:  torch==2.1.1
    torch212:  torch==2.1.2
    torch220:  torch==2.2.0
    torch221:  torch==2.2.1
    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
    torch251:  torch==2.5.1
    torch260:  torch==2.6.0
    torch270:  torch==2.7.0
    torch271:  torch==2.7.1
    torch280:  torch==2.8.0
    torch290:  torch==2.9.0
    torch291:  torch==2.9.1
    torch2100: torch==2.10.0
    torch2110: torch==2.11.0
    torch2120: torch==2.12.0
    torch2121: torch==2.12.1
    torch2130: torch==2.13.0
    torch2140: torch==2.14.0
    .[tox]

commands =
    pytest -vv {posargs: \
      -n 4 \
      --random-order-bucket=global \
      --cov=tad_dftd3 \
      --cov-report=term-missing \
      --cov-report=xml:coverage.xml \
      test}