tox.ini

[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-featomic
passenv = *
lint-folders = "{toxinidir}/python" "{toxinidir}/setup.py"

# we need to manually install dependencies for featomic, 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 >=0.6.0,<0.7.0

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}/featomic \
    --cov-append \
    --cov-report= \
    --import-mode=append \
    {[testenv]warning_options}


packaging_deps =
    setuptools
    packaging
    wheel
    cmake


[testenv:build-featomic]
description =
    This environment is only used to build the wheels which are then re-used by
    all other environments requiring featomic to be installed
passenv = *
deps =
    {[testenv]packaging_deps}
    {[testenv]metatensor-core-requirement}


commands =
    pip wheel python/featomic {[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
deps =
    {[testenv]metatensor-core-requirement}
    ase
    chemfiles
    metatensor-operations
    pytest
    pytest-cov
    scipy
    sympy
    torch
    pyscf;platform_system!="Windows"
    wigners

changedir = python/featomic
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

changedir = python/featomic
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/featomic_torch
commands =
    # install featomic-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 featomic-torch
    pip install python/featomic_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 featomic


[testenv:lint]
description = Run linters and formatter
package = skip
deps =
    ruff

commands =
    ruff format --diff {[testenv]lint-folders}
    ruff check {[testenv]lint-folders}


[testenv:format]
description = Abuse tox to do actual formatting on all files.
package = skip
deps =
    ruff
commands =
    ruff format {[testenv]lint-folders}
    ruff check --fix-only {[testenv]lint-folders}


[testenv:build-tests]
description = Asserts Pythons package build integrity so one can build sdist and wheels
package = skip
deps =
    build
    twine  # a tool to check sdist and wheels metadata
    pip2pi # tool to create PyPI-like package indexes
    setuptools

allowlist_externals = bash
commands =
    python --version  # print the version of python used in this test

    bash ./scripts/build-all-wheels.sh {envtmpdir}

    twine check {envtmpdir}/dist/*.tar.gz
    twine check {envtmpdir}/dist/*.whl

    # check building wheels directly from the a checkout
    python -m build python/featomic --wheel --outdir {envtmpdir}/dist
    python -m build python/featomic_torch --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]
featomic =
    python/featomic/featomic
    .tox/*/lib/python*/site-packages/featomic

featomic_torch =
    python/featomic_torch/featomic/torch
    .tox/*/lib/python*/site-packages/featomic/torch