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tox.ini
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tox.ini
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[tox]
# https://github.com/tox-dev/tox/issues/3238
requires = tox==4.14.0
# these are the default environments, i.e. the list of tests running when you
# execute `tox` in the command-line without anything else
envlist =
lint
min-deps
all-deps
docs-tests
torch-tests
[testenv]
package = external
package_env = build-rascaline
passenv = *
lint-folders = "{toxinidir}/python" "{toxinidir}/setup.py"
# we need to manually install dependencies for rascaline, since tox will install
# the fresh wheel with `--no-deps` after building it.
metatensor-core-requirement =
metatensor-core >=0.1.0,<0.2.0
metatensor-torch-requirement =
metatensor-torch >=0.5.0,<0.6.0
build-single-wheel = --no-deps --no-build-isolation --check-build-dependencies
warning_options =
-W "ignore:ast.Str is deprecated and will be removed in Python 3.14:DeprecationWarning" \
-W "ignore:Attribute s is deprecated and will be removed in Python 3.14:DeprecationWarning" \
-W "ignore:ast.NameConstant is deprecated and will be removed in Python 3.14:DeprecationWarning"
# the "-W ignore" flags above are for PyTorch, which triggers a bunch of
# internal warnings with Python 3.12
test_options =
--cov={env_site_packages_dir}/rascaline \
--cov-append \
--cov-report= \
--import-mode=append \
{[testenv]warning_options}
packaging_deps =
setuptools
wheel
cmake
[testenv:build-rascaline]
description =
This environment is only used to build the wheels which are then re-used by
all other environments requiring rascaline to be installed
passenv = *
deps =
{[testenv]packaging_deps}
commands =
pip wheel . {[testenv]build-single-wheel} --wheel-dir {envtmpdir}/dist
[testenv:all-deps]
# note: platform_system can be "Linux","Darwin", or "Windows".
description =
Run Python unit tests with all dependencies installed (ase, pyscf,
chemfiles and torch are optional dependencies)
deps =
{[testenv]metatensor-core-requirement}
ase
chemfiles
metatensor-operations
pytest
pytest-cov
scipy
sympy
torch
pyscf;platform_system!="Windows"
wigners
# TODO: add mops once it becomes stable enough (and potentially supports windows)
#mops@git+https://github.com/lab-cosmo/mops ; platform_system!="Windows"
commands =
pytest {[testenv]test_options} {posargs}
[testenv:min-deps]
description = Run Python unit tests with the minimal dependencies installed
deps =
{[testenv]metatensor-core-requirement}
pytest
pytest-cov
commands =
pytest {[testenv]test_options} {posargs}
[testenv:torch-tests]
description = Run Python unit tests using torch
deps =
{[testenv]packaging_deps}
{[testenv]metatensor-torch-requirement}
metatensor-operations
pytest
pytest-cov
numpy
torch
ase
changedir = python/rascaline-torch
commands =
# install rascaline-torch
pip install . {[testenv]build-single-wheel} --force-reinstall
# run the unit tests
pytest {[testenv]test_options} --assert=plain {posargs}
[testenv:docs]
description = Build the package documentation.
deps =
-r docs/requirements.txt
{[testenv]packaging_deps}
allowlist_externals =
bash
commands =
# install rascaline-torch
pip install python/rascaline-torch --no-deps --no-build-isolation --force-reinstall
sphinx-build {posargs:-E} -W -b html docs/src docs/build/html
[testenv:docs-tests]
description = Runs the doctests defined in any metatensor package
deps =
{[testenv]metatensor-core-requirement}
ase
pyscf;platform_system!="Windows"
pytest
commands =
pytest --doctest-modules --pyargs rascaline
[testenv:lint]
description =
lint the Python code with flake8 (code linter), black (code formatter), and isort
(sorting of imports)
package = skip
deps =
black
blackdoc
flake8
flake8-bugbear
isort
commands =
flake8 {[testenv]lint-folders}
black --check --diff {[testenv]lint-folders}
blackdoc --check --diff {[testenv]lint-folders}
isort --check-only --diff {[testenv]lint-folders}
[testenv:format]
description = Abuse tox to do actual formatting on all files.
package = skip
deps =
black
blackdoc
isort
commands =
black {[testenv]lint-folders}
blackdoc {[testenv]lint-folders}
isort {[testenv]lint-folders}
[testenv:build-python]
package = skip
# Make sure we can build sdist and a wheel for python
deps =
twine
build
allowlist_externals =
bash
commands =
python --version # print the version of python used in this test
bash ./scripts/package-torch.sh
bash -c "rm -rf {envtmpdir}/dist"
# check building sdist from a checkout, and wheel from the sdist
python -m build . --outdir {envtmpdir}/dist
# for rascaline-torch, we can not build from a sdist until rascaline
# is available on PyPI, so we build both sdist and wheel from a checkout
python -m build python/rascaline-torch --sdist --outdir {envtmpdir}/dist
python -m build python/rascaline-torch --wheel --outdir {envtmpdir}/dist
twine check {envtmpdir}/dist/*.tar.gz
twine check {envtmpdir}/dist/*.whl
# check building wheels directly from the a checkout
python -m build . --wheel --outdir {envtmpdir}/dist
[flake8]
max_line_length = 88
extend-ignore = E203
[coverage:report]
skip_covered = True
show_missing = True
omit =
tests/.*
examples/.*
[coverage:paths]
rascaline =
python/rascaline/rascaline
.tox/*/lib/python*/site-packages/rascaline
rascaline_torch =
python/rascaline-torch/rascaline/torch
.tox/*/lib/python*/site-packages/rascaline/torch