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pyproject.toml
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pyproject.toml
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[build-system]
requires = ["setuptools>=61", "setuptools_scm[toml]>=7"]
build-backend = "setuptools.build_meta"
[project]
name = "dpdata"
dynamic = ["version"]
description = "Manipulating data formats of DeePMD-kit, VASP, QE, PWmat, and LAMMPS, etc."
authors = [
{name = "DeepModeling"},
{name = "Han Wang", email = "[email protected]"},
]
license = {file = "LICENSE"}
classifiers = [
"Programming Language :: Python :: 3.7",
"Programming Language :: Python :: 3.8",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)",
]
dependencies = [
'numpy>=1.14.3',
'monty',
'scipy',
'h5py',
'wcmatch',
'importlib_metadata>=1.4; python_version < "3.8"',
'typing_extensions; python_version < "3.8"',
]
requires-python = ">=3.7"
readme = "README.md"
keywords = ["lammps", "vasp", "deepmd-kit"]
[project.urls]
Homepage = "https://github.com/deepmodeling/dpdata"
documentation = "https://docs.deepmodeling.com/projects/dpdata"
repository = "https://github.com/deepmodeling/dpdata"
[project.entry-points.console_scripts]
dpdata = "dpdata.cli:dpdata_cli"
[project.optional-dependencies]
test = [
# https://github.com/materialsproject/pymatgen/issues/3882
# https://github.com/kuelumbus/rdkit-pypi/issues/102
"numpy<2",
]
ase = ['ase']
amber = [
'parmed; python_version >= "3.8"',
'parmed<4; python_version < "3.8"',
]
pymatgen = ['pymatgen']
docs = [
'sphinx',
'recommonmark',
'sphinx_rtd_theme>=1.0.0rc1',
'numpydoc',
'myst-parser',
'deepmodeling-sphinx>=0.1.1',
'sphinx-argparse<0.5.0',
'rdkit',
'jupyterlite-sphinx',
'jupyterlite-xeus',
]
benchmark = [
'pytest',
'pytest-codspeed',
]
[tool.setuptools.packages.find]
include = ["dpdata*"]
[tool.setuptools.package-data]
dpdata = ['*.json']
[tool.setuptools_scm]
write_to = "dpdata/_version.py"
[tool.isort]
profile = "black"
[tool.ruff.lint]
select = [
"E", # errors
"F", # pyflakes
"D", # pydocstyle
"UP", # pyupgrade
"I", # isort
"TID253", # banned-module-level-imports
"TCH", # flake8-type-checking
]
ignore = [
"E501", # line too long
"F841", # local variable is assigned to but never used
"E741", # ambiguous variable name
"E402", # module level import not at top of file
"D413", # missing blank line after last section
"D416", # section name should end with a colon
"D203", # 1 blank line required before class docstring
"D107", # missing docstring in __init__
"D213", # multi-line docstring summary should start at the second line
"D100", # TODO: missing docstring in public module
"D101", # TODO: missing docstring in public class
"D102", # TODO: missing docstring in public method
"D103", # TODO: missing docstring in public function
"D104", # TODO: missing docstring in public package
"D105", # TODO: missing docstring in magic method
"D205", # 1 blank line required between summary line and description
"D401", # TODO: first line should be in imperative mood
"D404", # TODO: first word of the docstring should not be This
]
ignore-init-module-imports = true
[tool.ruff.lint.pydocstyle]
convention = "numpy"
[tool.ruff.lint.flake8-tidy-imports]
banned-module-level-imports = [
"pymatgen",
"ase",
"openbabel",
"rdkit",
"parmed",
"deepmd",
"h5py",
"wcmatch",
"monty",
"scipy",
]
[tool.ruff.lint.isort]
required-imports = ["from __future__ import annotations"]
[tool.pyright]
include = [
"dpdata/*.py",
]