FAIRMD_lipids/pyproject.toml at 7cb880fdb376fd6110790a027da61684a72f058e · NMRLipids/FAIRMD_lipids · GitHub

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[build-system]
requires = ["setuptools>=77", "setuptools_scm>=8", "wheel"]
build-backend = "setuptools.build_meta"

[project]
authors = [
    {name = "NMRlipids Open Collaboration", email = "databank@nmrlipids.fi"},
]
classifiers = [
    "Development Status :: 4 - Beta",
    "Environment :: Console",
    "Intended Audience :: Science/Research",
    "Operating System :: OS Independent",
    "Programming Language :: Python",
    "Programming Language :: Python :: 3",
    "Topic :: Scientific/Engineering",
    "Topic :: Scientific/Engineering :: Bio-Informatics",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Software Development :: Libraries :: Python Modules",
    "Topic :: System :: Shells",
]
description = "FAIRMD Lipids project (formerly NMRlipids) contains the core functionality for managing and accessing the Database."
dynamic = ["version"]
keywords = [
    "Science",
    "Molecular Dynamics",
    "Membranes",
]
license = "GPL-3.0-or-later"
# maintainers = [] TODO
name = "fairmd-lipids"
readme = "README.md"
dependencies = [
    "buildh>=1.6.1",
    "MDAnalysis>=2.7.0,<2.10",
    "maicos>=0.11.2,<0.12",
    "numpy>=2.0",
    "pandas>=2.0.0",
    "PyYAML>=6.0.0",
    "tqdm>=4.5.0",
    "periodictable>=1.5.0",
    "Deprecated",
    "requests",
    "scipy",
    "jsonschema",
    "natsort",
]
requires-python = ">=3.10,<3.14"

[project.optional-dependencies]
rdkit = ["rdkit>=2023"]
parallel = ["joblib"]

[project.urls]
homepage = "https://FAIRMD_lipids.nmrlipids.fi"
documentation = "https://databank.readthedocs.io/"
repository = "https://github.com/NMRLipids/FAIRMD_lipids"
# changelog = ""
issues = "https://github.com/NMRLipids/FAIRMD_lipids/issues"

[project.scripts]
fmdl_add_simulation = "fairmd.lipids.bin.add_simulation:add_simulation"
fmdl_compute_databank = "fairmd.lipids.bin.compute_databank:compute_databank"
fmdl_evaluate_quality = "fairmd.lipids.bin.evaluate_quality:evaluate_quality"
fmdl_make_ranking = "fairmd.lipids.bin.make_ranking:make_ranking"
fmdl_match_experiments = "fairmd.lipids.bin.match_experiments:match_experiments"
fmdl_initialize_data = "fairmd.lipids.bin.initialize_data:initialize_data"

[tool.check-manifest]
ignore = ["src/fairmd/lipids/_version.py"]

[tool.pytest.ini_options]
testpaths = "tests"
addopts = [
    "-ra",
    "--cov=fairmd.lipids",
    "--cov-append",
    "--cov-report=",
    "--import-mode=append",
]
markers = [
    "sim1: toy-database for computing properties from scratch",
    "sim2: toy-database with pre-computed properties for API tests",
    "adddata: for AddData.py standalone script testing",
    "nodata: test auxilary functions not related to Data",
    "rdkit: tests features requiring RDKit installation",
    "all: run all tests",
    "min: run tests not requiring GROMACS installation",
    "network: tests that require live internet access to external APIs",
]

[tool.ruff]
target-version = "py310"
# Set the maximum line length to 120
line-length = 120
exclude = ["src/fairmd/lipids/_version.py"]

[tool.ruff.lint]
select = ["E", "F", "B", "I"]
extend-select = ["E501"]
ignore = []

[tool.ruff.lint.per-file-ignores]
# TODO: check and renable these
"**/{tests}/*" = ["D", "E", "F", "B", "I"]

[tool.ruff.lint.pydocstyle]
convention = "pep257"

[tool.setuptools_scm]
version_file = "src/fairmd/lipids/_version.py"

[tool.setuptools.package-data]
"fairmd.lipids.data" = ["*"]