tox.ini

[tox]
# https://github.com/tox-dev/tox/issues/3238
requires = tox >=4.39

# 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
    torch-tests-cxx
    torch-install-tests-cxx
    torch-tests
    docs-tests
    ase-tests
    torchsim-tests


[testenv]
passenv = *
setenv =
    # Do not use the user PYTHONPATH, tox is handling everything
    PYTHONPATH=
    # store code coverage in a per-env file, so different envs don't override each other
    COVERAGE_FILE={env_dir}/.coverage

package = skip
lint_folders = "{toxinidir}/python" "{toxinidir}/setup.py"
build_single_wheel = --no-deps --no-build-isolation --check-build-dependencies
install_lj_tests = pip install {[testenv]build_single_wheel} git+https://github.com/metatensor/lj-test@2f74cf8

packaging_deps =
    setuptools >= 77
    packaging >=26
    cmake
    # for metatomic-lj-test
    setuptools-scm
    pip

testing_deps =
    pytest
    pytest-cov

metatensor_deps =
    metatensor-torch >=0.8.0,<0.9
    metatensor-operations >=0.4.0,<0.5


################################################################################
#####                           C++ tests setup                            #####
################################################################################

[testenv:torch-tests-cxx]
description = Run the C++ tests for metatomic-torch
deps =
    cmake
    {[testenv]metatensor_deps}
    torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.11}.*

commands =
    # configure cmake
    cmake -B {env_dir}/build metatomic-torch \
            -DCMAKE_BUILD_TYPE=Debug \
            -DCMAKE_EXPORT_COMPILE_COMMANDS=ON \
            -DCMAKE_PREFIX_PATH={env_site_packages_dir}/metatensor/;\
                                {env_site_packages_dir}/torch/;\
                                {env_site_packages_dir}/metatensor/torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.11}/ \
            -DMETATOMIC_TORCH_TESTS=ON

    # build code with cmake
    cmake --build {env_dir}/build --config Debug --parallel

    # run all tests
    ctest --test-dir {env_dir}/build --build-config Debug --output-on-failure

[testenv:torch-install-tests-cxx]
description = Run the C++ tests for metatomic-torch
deps =
    cmake
    {[testenv]metatensor_deps}
    torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.11}.*

commands =
    # configure, build and install metatomic-torch
    cmake -B {env_dir}/build-metatomic-torch metatomic-torch \
            -DCMAKE_BUILD_TYPE=Debug \
            -DCMAKE_INSTALL_PREFIX={env_dir}/usr/ \
            -DCMAKE_PREFIX_PATH={env_site_packages_dir}/metatensor/;\
                                {env_site_packages_dir}/torch/;\
                                {env_site_packages_dir}/metatensor/torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.11}/ \
            -DCMAKE_BUILD_WITH_INSTALL_RPATH=ON \
            -DCMAKE_INSTALL_RPATH_USE_LINK_PATH=ON
    cmake --build {env_dir}/build-metatomic-torch --config Debug --parallel --target install

    # try to use the installed metatomic-torch from another CMake project
    cmake -B {env_dir}/build-find-package metatomic-torch/tests/cmake-project \
            -DCMAKE_BUILD_TYPE=Debug \
            -DCMAKE_PREFIX_PATH={env_site_packages_dir}/metatensor/;\
                                {env_site_packages_dir}/torch/;\
                                {env_site_packages_dir}/metatensor/torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.11}/;\
                                {env_dir}/usr/ \
            -DUSE_CMAKE_SUBDIRECTORY=OFF

    cmake --build {env_dir}/build-find-package --config Debug --parallel
    ctest --test-dir {env_dir}/build-find-package --build-config Debug --output-on-failure

    # Same, but using metatomic-torch as a CMake subdirectory
    cmake -B {env_dir}/build-subdirectory metatomic-torch/tests/cmake-project \
            -DCMAKE_BUILD_TYPE=Debug \
            -DCMAKE_PREFIX_PATH={env_site_packages_dir}/metatensor/;\
                                {env_site_packages_dir}/torch/;\
                                {env_site_packages_dir}/metatensor/torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.11}/ \
            -DUSE_CMAKE_SUBDIRECTORY=ON

    cmake --build {env_dir}/build-subdirectory --config Debug --parallel
    ctest --test-dir {env_dir}/build-subdirectory --build-config Debug --output-on-failure

################################################################################
#####                         Python tests setup                           #####
################################################################################

[testenv:torch-tests]
description = Run the tests of the metatomic-torch Python package
deps =
    {[testenv]testing_deps}
    {[testenv]packaging_deps}
    {[testenv]metatensor_deps}

    torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.11}.*
    numpy

    vesin >=0.5.5,<0.6
    vesin-torch >=0.5.5,<0.6
    ase

changedir = python/metatomic_torch
commands =
    pip install {[testenv]build_single_wheel} .
    pip install {[testenv]build_single_wheel} ../metatomic_ase

    # use the reference LJ implementation for tests
    {[testenv]install_lj_tests}

    # Make torch.autograd.gradcheck works with pytest
    python {toxinidir}/scripts/pytest-dont-rewrite-torch.py

    pytest --cov={env_site_packages_dir}/metatomic --cov-report= --import-mode=append {posargs}


[testenv:docs-tests]
description = Run the doctests defined in any metatomic package
deps =
    {[testenv]testing_deps}
    {[testenv]packaging_deps}
    {[testenv]metatensor_deps}

    torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.11}.*
    numpy

    vesin >=0.5.5,<0.6
    ase

commands =
    pip install {[testenv]build_single_wheel} python/metatomic_torch
    pip install {[testenv]build_single_wheel} python/metatomic_ase

    pytest --doctest-modules --pyargs metatomic


################################################################################
#####                    Engine integration tests                          #####
################################################################################

[testenv:ase-tests]
description = Run the tests of the metatomic-ase Python package
deps =
    {[testenv]testing_deps}
    {[testenv]packaging_deps}
    {[testenv]metatensor_deps}

    torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.11}.*
    numpy

    ase
    vesin >=0.5.5,<0.6
    nvalchemi-toolkit-ops >=0.3.0,<0.4

    # for symmetrized calculator
    scipy
    spglib

    # for heat flux tests
    vesin-torch

changedir = python/metatomic_ase
commands =
    pip install {[testenv]build_single_wheel} .
    pip install {[testenv]build_single_wheel} ../metatomic_torch

    # use the reference LJ implementation for tests
    {[testenv]install_lj_tests}

    pytest --cov={env_site_packages_dir}/metatomic_ase \
           --cov={env_site_packages_dir}/metatomic \
           --cov-report= \
           --import-mode=append \
           {posargs}


[testenv:torchsim-tests]
description = Run the tests of the metatomic-torchsim Python package
deps =
    {[testenv]testing_deps}
    {[testenv]packaging_deps}
    {[testenv]metatensor_deps}

    torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.11}.*
    numpy

    vesin >=0.5.5,<0.6
    ase
    torch-sim-atomistic
    nvalchemi-toolkit-ops >=0.3.0,<0.4

changedir = python/metatomic_torchsim
commands =
    pip install {[testenv]build_single_wheel} .
    pip install {[testenv]build_single_wheel} ../metatomic_torch

    # use the reference LJ implementation for tests
    {[testenv]install_lj_tests}

    pytest --cov={env_site_packages_dir}/metatomic_torchsim --cov-report= --import-mode=append {posargs}



################################################################################
#####                     Linter and formatter setup                       #####
################################################################################

[testenv:lint]
description = Run linters and type checks
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.
deps =
    ruff
commands =
    ruff format {[testenv]lint_folders}
    ruff check --fix-only {[testenv]lint_folders}

################################################################################
#####                       Documentation building                         #####
################################################################################

[testenv:docs]
description = build the documentation with sphinx
setenv =
    # build the docs against the CPU only version of torch
    PIP_EXTRA_INDEX_URL=https://download.pytorch.org/whl/cpu {env:PIP_EXTRA_INDEX_URL:}
deps =
    {[testenv]metatensor_deps}
    {[testenv]packaging_deps}
    {[testenv]testing_deps}

    sphinx == 7.4.*
    sphinx-toggleprompt # hide the prompt (>>>) in python doctests
    sphinx-gallery      # convert python files into nice documentation
    sphinx-sitemap      # automatically generates sitemap
    pygments            # syntax highlighting
    breathe             # C and C++ => sphinx through doxygen
    furo                # sphinx theme
    myst_parser         # include markdown documents in sphinx
    sphinx-design       # helpers for nicer docs website (tabs, grids, cards, …)
    sphinxcontrib-details-directive # hide some information by default in HTML

    setuptools <82      # required for sphinxcontrib-details-directive

    # required for autodoc
    torch=={env:METATOMIC_TESTS_TORCH_VERSION:2.11}.*
    torch-sim-atomistic >=0.5,<0.6

    # required for examples
    ase
    vesin >=0.5.5,<0.6
    chemiscope

commands =
    pip install {[testenv]build_single_wheel} python/metatomic_torch
    pip install {[testenv]build_single_wheel} python/metatomic_ase
    pip install {[testenv]build_single_wheel} python/metatomic_torchsim

    sphinx-build -d docs/build/doctrees -W -b html docs/src docs/build/html