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
    tests
    torch-tests
    examples
    jax-tests

[testenv]
skip_install = True
passenv =
    *

allowlist_externals =
    bash

pip_install_flags = --no-deps --no-cache --no-build-isolation --check-build-dependencies --force-reinstall --verbose
lint_folders = python setup.py sphericart-torch/python sphericart-torch/setup.py sphericart-jax/python sphericart-jax/setup.py
packaging_deps =
    wheel
    setuptools
    cmake

[testenv:tests]
description = "tests for the Python bindings"
deps =
    {[testenv]packaging_deps}

    numpy
    scipy>1.14
    pytest
    metatensor

commands =
    pip install {[testenv]pip_install_flags} .
    pytest python {posargs}


[testenv:torch-tests]
description = "tests for the Torch bindings"
deps =
    {[testenv]packaging_deps}

    numpy
    torch
    pytest
    e3nn
    metatensor-torch

changedir = sphericart-torch
commands =
    pip install {[testenv]pip_install_flags} .
    pytest python {posargs}


[testenv:jax-tests]
description = "tests for the JAX bindings"
deps =
    {[testenv]packaging_deps}
    pybind11

    numpy
    absl-py # jax uses this package but not installed by jax[cpu]
    pytest
    equinox

allowlist_externals =
    bash

changedir = sphericart-jax
commands =
    # install sphericart for validation of the JAX version
    pip install {[testenv]pip_install_flags} ..

    # Install this one manually. Listing it in the deps list above does not install jaxlib.
    # Note: jax[cuda12] is not available on Windows and MacOS.
    bash -c 'command -v nvcc && python -m pip install -U "jax[cuda12]<0.7.2" -f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html || python -m pip install -U "jax[cpu]<0.7.2"'

    pip install {[testenv]pip_install_flags} .
    pytest python {posargs}


[testenv:examples]
description = "run examples for all bindings"
deps =
    {[testenv]packaging_deps}
    pybind11

    numpy
    torch
    pytest
    metatensor-torch

commands =
    # Install this one manually. Listing it in the deps list above does not install jaxlib.
    # Note: jax[cuda12] is not available on Windows and MacOS.
    bash -c 'command -v nvcc && python -m pip install -U "jax[cuda12]<0.7.2" -f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html || python -m pip install -U "jax[cpu]<0.7.2"'

    pip install {[testenv]pip_install_flags} .
    pip install {[testenv]pip_install_flags} ./sphericart-torch
    pip install {[testenv]pip_install_flags} ./sphericart-jax

    python examples/python/example.py
    python examples/pytorch/example.py
    python examples/jax/example.py
    python examples/metatensor/example.py

    python examples/python/spherical.py
    python examples/python/complex.py
    python examples/python/spherical_and_complex.py


[testenv:build-python]
description = "make sure the sphericart python package builds correctly"
deps =
    build
    twine

allowlist_externals =
    bash

commands =
    # check building sdist from a checkout and wheel from the sdist
    python -m build .

    twine check dist/*.tar.gz
    twine check dist/*.whl

    # check building wheels from a checkout
    python -m build . --wheel


[testenv:build-torch]
description = "make sure the sphericart-torch python package builds correctly"
deps =
    build
    twine

changedir = sphericart-torch
commands =
    # check building sdist from a checkout and wheel from the sdist
    python -m build .

    twine check dist/*.tar.gz
    twine check dist/*.whl

    # check building wheels from a checkout
    python -m build . --wheel


[testenv:build-jax]
description = "make sure the sphericart-jax python package builds correctly"
deps =
    build
    twine

changedir = sphericart-jax
commands =
    # check building sdist from a checkout and wheel from the sdist
    python -m build .

    twine check dist/*.tar.gz
    twine check dist/*.whl

    # check building wheels from a checkout
    python -m build . --wheel

[testenv:lint]
description = "code formatting and linting"
deps =
    clang-format
    ruff
allowlist_externals = bash
commands =
    ruff format --diff {[testenv]lint_folders}
    ruff check {[testenv]lint_folders}
    bash ./scripts/check-format.sh

[testenv:format]
description = "use tox to format the codebase"
deps =
    clang-format
    ruff
allowlist_externals = bash
commands =
    ruff format {[testenv]lint_folders}
    ruff check --fix-only {[testenv]lint_folders}
    bash ./scripts/format.sh


[testenv:docs]
description = "build documentation"
deps =
    {[testenv]packaging_deps}
    pybind11

    -r docs/requirements.txt
    pybind11
    cmake

commands =
    pip install {[testenv]pip_install_flags} .
    pip install {[testenv]pip_install_flags} ./sphericart-jax
    pip install {[testenv]pip_install_flags} ./sphericart-torch

    sphinx-build {posargs:-E} -W -b html docs/src docs/build/html

[testenv:docs-tests]
description = "check that the code examples in the docs work"
deps =
    pytest

    {[testenv]packaging_deps}

    numpy
    torch

commands =
    pip install {[testenv]pip_install_flags} .
    pip install {[testenv]pip_install_flags} ./sphericart-torch
    pytest --doctest-modules --pyargs sphericart {posargs}

[flake8]
max_line_length = 88
extend-ignore = E203