pyproject.toml

[build-system]
# Minimum requirements for the build system to execute.
requires = [
    "setuptools>=61.0",
    "wheel>=0.21",
    "oldest-supported-numpy",
    "setuptools_scm[toml]>=6.2",
]
build-backend = "setuptools.build_meta"

[project]
name = "nano-qmflows"
dynamic = [
    "dependencies",
    "optional-dependencies",
    "version",
    "readme",
]
description = "Derivative coupling calculation"
license = { text = "Apache-2.0" }
authors = [
    { name = "Felipe Zapata & Ivan Infante", email = "f.zapata@esciencecenter.nl" },
]
keywords = [
    "chemistry",
    "Photochemistry",
    "Simulation",
]
classifiers = [
    "License :: OSI Approved :: Apache Software License",
    "Natural Language :: English",
    "Operating System :: MacOS",
    "Operating System :: POSIX :: Linux",
    "Programming Language :: C++",
    "Programming Language :: Python",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3 :: Only",
    "Programming Language :: Python :: 3.8",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Programming Language :: Python :: Implementation :: CPython",
    "Development Status :: 4 - Beta",
    "Intended Audience :: Science/Research",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Typing :: Typed",
]
requires-python = ">=3.8"

[project.urls]
Homepage = "https://github.com/SCM-NV/nano-qmflows"
"Bug Tracker" = "https://github.com/SCM-NV/nano-qmflows/issues"
Documentation = "https://qmflows-namd.readthedocs.io/en/latest/"

[project.scripts]
"run_workflow.py" = "nanoqm.workflows.run_workflow:main"
"distribute_jobs.py" = "nanoqm.workflows.distribute_jobs:main"

[tool.setuptools]
license-files = ["LICENSE*.txt"]

[tool.setuptools.packages.find]
exclude = ["test"]

[tool.setuptools.package-data]
nanoqm = [
    "basis/*.json",
    "basis/BASIS*",
    "basis/GTH_POTENTIALS",
    "py.typed",
    "*.pyi",
]

[tool.setuptools.dynamic]
dependencies = { file = ["install_requirements.txt"] }
optional-dependencies.test = { file = ["test_requirements.txt"] }
optional-dependencies.doc = { file = ["doc_requirements.txt"] }
optional-dependencies.lint = { file = ["linting_requirements.txt"] }
readme = { file = ["README.rst"], content-type = "text/x-rst" }

[tool.setuptools_scm]
write_to = "nanoqm/_version.py"

[tool.mypy]
plugins = "numpy.typing.mypy_plugin"
show_error_codes = true
mypy_path = "typings"
files = ["nanoqm", "typings"]

[[tool.mypy.overrides]]
module = [
    "schema.*",
    "matplotlib.*",
]
ignore_missing_imports = true

[tool.pydocstyle]
add_ignore = ["D401"]

[tool.coverage.run]
branch = true
source = ["nanoqm"]

[tool.pytest.ini_options]
testpaths = "test"
addopts = "--tb=short --cov --cov-report xml --cov-report term --cov-report html --cache-clear --pdbcls=IPython.terminal.debugger:TerminalPdb --durations=6"
markers = [
    "slow: A marker for slow tests requiring external quantum-chemical packages."
]
filterwarnings = [
    "error::qmflows.warnings_qmflows.QMFlows_Warning",
    "ignore:Generic keyword '_pytestfixturefunction' not implemented for package \\w+:qmflows.warnings_qmflows.Key_Warning",
]

[tool.flake8]
max-line-length = 100
per-file-ignores = [
    "nanoqm/workflows/input_validation.py: E704,E501",
    "nanoqm/analysis/tools.py: F821",
]

[tool.cibuildwheel]
build = [
    "cp39-manylinux_x86_64",
    "cp39-manylinux-aarch64",
    "cp39-macosx_x86_64",
    "cp39-macosx_arm64",
]
before-all = "cp licenses/LICENSE_LIBHDF5.txt licenses/LICENSE_LIBINT2.txt ."
build-frontend = "build"

[tool.cibuildwheel.linux]
environment = { QMFLOWS_INCLUDEDIR="", QMFLOWS_LIBDIR="", CFLAGS="-Werror", LDFLAGS="-Wl,--strip-debug" }
manylinux-x86_64-image = "ghcr.io/nlesc-nano/manylinux2014_x86_64-qmflows:latest"
manylinux-aarch64-image = "ghcr.io/nlesc-nano/manylinux2014_aarch64-qmflows:latest"
repair-wheel-command = [
    "auditwheel -v repair -w {dest_dir} {wheel}",
    "pipx run abi3audit --strict --verbose --report {wheel}",
]

[tool.cibuildwheel.macos]
environment = { QMFLOWS_INCLUDEDIR="", QMFLOWS_LIBDIR="", LDFLAGS="-Wl", MACOSX_DEPLOYMENT_TARGET="10.14" }
repair-wheel-command = [
    "delocate-listdeps {wheel}",
    "delocate-wheel --require-archs {delocate_archs} -w {dest_dir} {wheel}",
    "pipx run abi3audit --strict --verbose --report {wheel}",
]

[[tool.cibuildwheel.overrides]]
select = "cp39-macosx_arm64"
environment = { QMFLOWS_INCLUDEDIR="", QMFLOWS_LIBDIR="", LDFLAGS="-Wl", MACOSX_DEPLOYMENT_TARGET="11" }