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pyproject.toml
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pyproject.toml
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[build-system]
requires = ["setuptools>=61", "setuptools_scm[toml]>=6.2"]
build-backend = "setuptools.build_meta"
[project]
name = "dpgen"
dynamic = ["version"]
description = "DP-GEN: The deep potential generator"
authors = [
{name = "DeepModeling"},
{name = "Han Wang", email = "[email protected]"},
]
license = {file = "LICENSE"}
classifiers = [
"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',
'dpdata>=0.2.6,!=0.2.11',
'pymatgen>=2022.11.1',
'ase',
'monty>2.0.0',
'paramiko',
'custodian',
'GromacsWrapper>=0.8.0',
'dpdispatcher>=0.3.11',
'netCDF4',
'dargs>=0.3.5',
'h5py',
'pymatgen-analysis-defects',
'openbabel-wheel',
'packaging',
]
requires-python = ">=3.9"
readme = "README.md"
keywords = ["deep potential generator", "active learning", "deepmd-kit"]
[project.urls]
Homepage = "https://github.com/deepmodeling/dpgen"
documentation = "https://docs.deepmodeling.com/projects/dpgen"
repository = "https://github.com/deepmodeling/dpgen"
[project.entry-points.console_scripts]
dpgen = "dpgen.main:main"
[tool.setuptools.packages.find]
include = ["dpgen*"]
[tool.setuptools_scm]
write_to = "dpgen/_version.py"
[tool.isort]
profile = "black"
[tool.ruff]
target-version = "py39"
select = [
"I", # isort
"E", # errors
"F", # pyflakes
"D", # pydocstyle
"UP", # pyupgrade
]
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