tox.ini

[tox]
min_version = 4.0
requires =
    tox>=4.31 
    tox-uv>=1.23 
# 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
    gap-tests
    soap-bpnn-tests
    pet-tests
    flashmd-tests
    llpr-tests
    classifier-tests
    mace-tests
    phace-tests

[testenv]
package = wheel
wheel_build_env = .pkg
passenv = *
setenv =
    UV_EXTRA_INDEX_URL = {env:PIP_EXTRA_INDEX_URL:}
    UV_INDEX_STRATEGY = unsafe-best-match
    COVERAGE_FILE = {toxinidir}/.coverage
lint_folders =
    "{toxinidir}/developer/" \
    "{toxinidir}/examples/" \
    "{toxinidir}/src/" \
    "{toxinidir}/tests/" \
    "{toxinidir}/docs/src/"
 
# We apply stricter checks on the main code, but not on tests, examples, or
# external architectures
lint_strict_folders =
    "{toxinidir}/src/metatrain/cli" \
    "{toxinidir}/src/metatrain/utils" \
    "{toxinidir}/src/metatrain/llpr" \
    "{toxinidir}/src/metatrain/pet" \
    "{toxinidir}/src/metatrain/gap" \
    "{toxinidir}/src/metatrain/soap_bpnn"
exclude_tests_regex = "(^|/)[^/]*test[^/]*$"
exclude_tests_glob = "**/*test*"

[testenv:lint]
description = Run linters and type checks
package = skip
deps =
    ruff
    mypy
    sphinx-lint
    yamlfix
    pydoclint
commands =
    ruff format --diff {[testenv]lint_folders}
    ruff check {[testenv]lint_folders}  {posargs}
    python {toxinidir}/developer/jsonfix.py --check {[testenv]lint_folders}
    yamlfix --check {[testenv]lint_folders} -e "**/outputs/**/*.yaml"
    mypy {[testenv]lint_folders}
    sphinx-lint \
        --enable all \
        --disable line-too-long \
        -i "{toxinidir}/docs/src/generated_examples" \
        {[testenv]lint_folders} "{toxinidir}/README.md"
    # Stricter checks on the main code
    # Check type annotations
    mypy --exclude {[testenv]exclude_tests_regex} \
        --disallow-untyped-defs \
        {[testenv]lint_strict_folders}
    # Check docstrings match with function signature
    pydoclint \
        --exclude {[testenv]exclude_tests_regex} \
        {[testenv]lint_strict_folders}

[testenv:format]
description = Abuse tox to do actual formatting on all files.
package = skip
deps =
    ruff
    yamlfix
commands =
    ruff format {[testenv]lint_folders}
    ruff check --fix-only {[testenv]lint_folders} "{toxinidir}/README.md" {posargs}
    python {toxinidir}/developer/jsonfix.py {[testenv]lint_folders}
    yamlfix {[testenv]lint_folders} -e "**/outputs/**"

[testenv:tests]
description = Run basic package tests with pytest (not the architectures)
passenv = *
deps =
    pytest
    pytest-cov
    pytest-xdist
    spherical
    torch-pme >= 0.3.2  # for long-range tests
    wandb >= 0.23 # Lower versions emit warnings with pydantic>=2.12
    cmake
changedir = tests
extras =  # architectures used in the package tests
    soap-bpnn
    pet
setenv =
    COVERAGE_RUN = 1
allowlist_externals =
    bash
commands =
    pytest \
        --numprocesses=auto \
        --cov=metatrain \
        --cov-append \
        --cov-report=term \
        --import-mode=append \
        {posargs}

[testenv:build]
description = builds the package and checks integrity
usedevelop = true
deps =
    build
    check-manifest
    twine
allowlist_externals =
    bash
commands_pre =
    bash -c "rm -f dist/*.whl"
    bash -c "rm -f dist/*.tar.gz"
    # these files are created by other tests but make `check-manifest` fail
    bash -c "find . -name 'model_0.ckpt' -delete"
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 and collect coverage
passenv = *
deps =
    pytest
    pytest-cov
    spherical  # tensor target tests
    cmake
extras = soap-bpnn
changedir = src/metatrain/soap_bpnn/tests/
commands =
    pytest --cov=metatrain.soap_bpnn --cov-append --cov-report=term {posargs}

[testenv:pet-tests]
description = Run PET tests with pytest and collect coverage
passenv = *
deps =
    pytest
    pytest-cov
extras = pet
changedir = src/metatrain/pet/tests/
commands =
    pytest --cov=metatrain.pet --cov-append --cov-report=term {posargs}

[testenv:gap-tests]
description = Run GAP tests with pytest and collect coverage
passenv = *
deps =
    pytest
    pytest-cov
extras = gap
changedir = src/metatrain/gap/tests/
commands =
    pytest --cov=metatrain.gap --cov-append --cov-report=term {posargs}

[testenv:llpr-tests]
description = Run LLPR tests with pytest and collect coverage
passenv = *
deps =
    pytest
    pytest-cov
extras =
    llpr
    pet
changedir = src/metatrain/llpr/tests/
commands =
    pytest --cov=metatrain.llpr --cov-append --cov-report=term {posargs}

[testenv:flashmd-tests]
description = Run FlashMD tests with pytest and collect coverage
passenv = *
deps =
    pytest
    pytest-cov
extras = flashmd
changedir = src/metatrain/experimental/flashmd/tests/
commands =
    pytest --cov=metatrain.experimental.flashmd --cov-append --cov-report=term {posargs}

[testenv:phace-tests]
description = Run PhACE tests with pytest and collect coverage
passenv = *
deps =
    pytest
    pytest-cov
    spherical  # tensor target tests
extras = phace
changedir = src/metatrain/experimental/phace/tests/
commands =
    pytest --cov=metatrain.experimental.phace --cov-append --cov-report=term {posargs}

[testenv:classifier-tests]
description = Run Classifier tests with pytest and collect coverage
passenv = *
deps =
    pytest
    pytest-cov
extras =
    classifier
    pet
changedir = src/metatrain/experimental/classifier/tests/
commands =
    pytest --cov=metatrain.experimental.classifier --cov-append --cov-report=term {posargs}
[testenv:mace-tests]
description = Run MetaMACE tests with pytest and collect coverage
passenv = *
deps =
    pytest
    pytest-cov
    spherical
extras = mace
changedir = src/metatrain/experimental/mace/tests/
commands =
    pytest --cov=metatrain.experimental.mace --cov-append --cov-report=term {posargs}

[testenv:docs]
description = builds the documentation with sphinx
deps =
    -r docs/requirements.txt
    cmake
allowlist_externals =
    bash
extras = # these architectures are used in the documentation
    gap
    pet
    flashmd
    soap-bpnn
    mace
commands =
    # Run all .sh files in the example folder (including subfolders)
    bash -c "set -e && for f in $(find examples -name '*.sh'); do cd $(dirname $f); bash $(basename $f); cd -; done"
    sphinx-build \
        {posargs:-E} \
        --builder html \
        --doctree-dir docs/build/doctree \
        --fail-on-warning \
        docs/src docs/build/html

[testenv:check-cuda-available]
description = tests that CUDA is available
passenv = *
deps =
    torch
commands =
    python -c "import torch; assert(torch.cuda.is_available() and torch.version.cuda)"