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pyproject.toml
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[build-system]
requires = ["setuptools", "setuptools_scm"]
build-backend = "setuptools.build_meta"
[project]
name = "dynsight"
maintainers = [
{ name = "Andrew Tarzia", email = "[email protected]" },
{ name = "Matteo Becchi", email = "[email protected]" },
{ name = "Simone Martino", email = "[email protected]" },
]
dependencies = [
"numpy",
"dscribe",
"tropea-clustering",
"MDAnalysis",
]
# Set by cpctools.
requires-python = ">=3.8"
dynamic = ["version"]
readme = "README.rst"
description = "Simplifies analysis of Molecular Dynamics simulations."
[project.optional-dependencies]
dev = [
"ruff",
"mypy",
"pytest",
"pytest-cov",
"sphinx",
"sphinx-copybutton",
"build",
"twine",
"furo",
"numba",
]
[project.urls]
github = "https://github.com/GMPavanLab/dynsight"
documentation = "https://dynsight.readthedocs.io/en/latest/"
[tool.setuptools_scm]
[tool.ruff]
line-length = 79
[tool.ruff.lint]
select = ["ALL"]
ignore = ["ANN401", "COM812", "ISC001", "FBT001", "FBT002", "PLR0913", "G004"]
[tool.ruff.lint.pydocstyle]
convention = "google"
[tool.ruff.lint.per-file-ignores]
"tests/*" = [
"D100",
"D101",
"D102",
"D103",
"D104",
"D105",
"D106",
"D107",
"S101",
"INP001",
"ANN001",
"ANN201",
]
"examples/*" = [
"D100",
"D101",
"D102",
"D103",
"D104",
"D105",
"D106",
"D107",
"S101",
"INP001",
"C901",
"N803",
"ANN001",
"PLR0912",
"PLR0915",
]
"docs/source/conf.py" = ["D100", "INP001"]
[tool.mypy]
show_error_codes = true
implicit_optional = false
warn_no_return = true
strict_optional = true
disallow_untyped_defs = true
disallow_incomplete_defs = true
check_untyped_defs = true
disallow_untyped_decorators = true
warn_unreachable = true
disallow_any_generics = true
[[tool.mypy.overrides]]
module = [
'ase.*',
'dscribe.descriptors.*',
'matplotlib.*',
'MDAnalysis.*',
'numba.*',
'dynsight.onion.plot.*',
'scipy.*',
'tropea_clustering.*',
'h5py.*',
'SOAPify.*',
]
ignore_missing_imports = true