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pyproject.toml
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pyproject.toml
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[build-system]
requires = [
"scikit-build-core>=0.9.0",
"cython>=3.0.1",
]
build-backend = "scikit_build_core.build"
[project]
name = "mddatasetbuilder"
dynamic = ["version"]
description = "A script to generate molecular dynamics (MD) datasets for machine learning from given LAMMPS trajectories automatically."
authors = [
{name = "Jinzhe Zeng", email = "jinzhe.zeng@rutgers.edu"},
]
license = {file = "LICENSE"}
classifiers = [
"Natural Language :: English",
"Operating System :: POSIX :: Linux",
"Operating System :: Microsoft :: Windows",
"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",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Software Development :: Libraries :: Python Modules",
"Topic :: Software Development :: Version Control :: Git",
]
dependencies = [
'numpy',
'scikit-learn',
'ase',
'gaussianrunner>=1.0.20',
'tqdm>=4.9.0',
'coloredlogs',
'lz4',
'dpdata>=0.1.2',
'openbabel-wheel>=3.1.0.0',
]
requires-python = ">=3.7"
readme = "docs/README.md"
keywords = ["dataset", "molecular dynamics"]
[project.urls]
homepage = "https://github.com/tongzhugroup/mddatasetbuilder"
documentation = "https://mddatasetbuilder.njzjz.win/"
repository = "https://github.com/tongzhugroup/mddatasetbuilder"
[project.scripts]
datasetbuilder = "mddatasetbuilder.datasetbuilder:_commandline"
qmcalc = "mddatasetbuilder.qmcalc:_commandline"
preparedeepmd = "mddatasetbuilder.deepmd:_commandline"
[project.optional-dependencies]
test = [
'requests',
'pytest-sugar',
'pytest-cov<4',
'cython',
'fakegaussian>=0.0.3',
]
[tool.scikit-build]
minimum-version = "0.9"
wheel.py-api = "cp37"
metadata.version.provider = "scikit_build_core.metadata.setuptools_scm"
sdist.include = ["mddatasetbuilder/_version.py"]
cmake.version = ">=3.26"
[tool.setuptools_scm]
write_to = "mddatasetbuilder/_version.py"
fallback_version = "Unknown"
[tool.cibuildwheel]
test-command = "datasetbuilder -h"
build = ["cp37-*", "cp38-*", "cp39-*", "cp310-*", "cp311-*"]
skip = ["*-win32", "*-manylinux_i686", "*-musllinux*"]
[tool.cibuildwheel.linux]
environment-pass = ["CIBW_BUILD"]
# Use abi3audit to catch issues with Limited API wheels
repair-wheel-command = [
"auditwheel repair -w {dest_dir} {wheel}",
"pipx run abi3audit --strict --report {wheel}",
]
[tool.cibuildwheel.macos]
repair-wheel-command = [
"delocate-wheel --require-archs {delocate_archs} -w {dest_dir} -v {wheel}",
"pipx run abi3audit --strict --report {wheel}",
]
[tool.ruff]
select = [
"E", # errors
"F", # pyflakes
"D", # pydocstyle
"I", # isort
"UP", # pyupgrade
"C4", # flake8-comprehensions
"NPY", # numpy
]
ignore = [
"E501", # line too long
"E741", # ambiguous variable name
"E402", # module level import not at top of file
]
[tool.ruff.pydocstyle]
convention = "numpy"
[tool.pyright]
include = [
"mddatasetbuilder",
]