tox.ini

[tox]
min_version = 4.0
# 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
    build
    tests

[testenv]
passenv = *
lint_folders =
    "{toxinidir}/examples/" \
    "{toxinidir}/src/" \
    "{toxinidir}/tests/" \
    "{toxinidir}/docs/src/"
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

[testenv:lint]
description = Run linters and type checks
package = skip
deps =
    black
    blackdoc
    flake8
    flake8-bugbear
    flake8-sphinx-links
    mypy
    isort
    sphinx-lint
commands =
    flake8 {[testenv]lint_folders}
    black --check --diff {[testenv]lint_folders}
    blackdoc --check --diff {[testenv]lint_folders} "{toxinidir}/README.rst"
    isort --check-only --diff {[testenv]lint_folders}
    mypy src/metatensor
    sphinx-lint --enable line-too-long --max-line-length 88 \
        -i {[testenv]lint_folders} "{toxinidir}/README.rst"

[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} "{toxinidir}/README.rst"
    isort {[testenv]lint_folders}

[testenv:tests]
description = Run basic package tests with pytest (not the architectures)
passenv = *
deps =
    pytest
    pytest-cov
changedir = tests
extras = soap-bpnn  # this model is used in the package tests
allowlist_externals = bash
commands_pre = bash {toxinidir}/tests/resources/generate-outputs.sh
commands =
    pytest \
        --cov={env_site_packages_dir}/metatensor --cov-append --cov-report= --import-mode=append \
        {[testenv]warning_options} \
        {posargs}

[testenv:build]
description = builds the package and checks integrity
usedevelop = true
deps =
    build
    check-manifest
    twine
allowlist_externals = bash
commands_pre =
    bash -c "if [ -e {toxinidir}/dist/*tar.gz ]; then unlink {toxinidir}/dist/*.whl; fi"
    bash -c "if [ -e {toxinidir}/dist/*tar.gz ]; then unlink {toxinidir}/dist/*.tar.gz; fi"
commands =
    python -m build
    twine check dist/*.tar.gz dist/*.whl
    check-manifest {toxinidir}

[testenv:soap-bpnn-tests]
description = Run SOAP-BPNN tests with pytest
passenv = *
deps =
    pytest
extras = soap-bpnn
changedir = src/metatensor/models/experimental/soap_bpnn/tests/
commands =
    pytest {[testenv]warning_options} {posargs}

[testenv:alchemical-model-tests]
description = Run Alchemical Model tests with pytest
passenv = *
deps =
    pytest
extras = alchemical-model
changedir = src/metatensor/models/experimental/alchemical_model/tests/
commands =
    pytest {[testenv]warning_options} {posargs}

[testenv:pet-tests]
description = Run PET tests with pytest
passenv = *
deps =
    pytest
extras = pet
changedir = src/metatensor/models/experimental/pet/tests/
commands =
    pytest {[testenv]warning_options} {posargs}

[testenv:docs]
description = builds the documentation with sphinx
deps =
    -r docs/requirements.txt
allowlist_externals =
    bash
extras = soap-bpnn  # this model is used in the documentation
commands =
    # Run .sh scripts in the example folder.
    #bash -c "set -e && cd {toxinidir}/examples/basic_usage && bash usage.sh"
    # Disable slow training at runtime for ase example to speed up CI for now.
    #bash -c "set -e && cd {toxinidir}/examples/ase && bash train_export.sh"
    sphinx-build {posargs:-E} -W -b html docs/src docs/build/html

[flake8]
# longer lines for compatibility with other linters
max_line_length = 88
extend-ignore = E203