pyproject.toml

[build-system]
requires = [
"wheel",
"numpy",

"setuptools>=68.0.0",
"pybind11>=2.12.0"
]
build-backend = "setuptools.build_meta"


[project]
name = "NepTrain"
authors = [{ name = "Chen Cheng bing", email = "1747193328@qq.com" }]


description = """
NEP自动训练
"""
readme = "README.md"
requires-python = ">=3.8,<3.13"
license= { "file"="LICENSE" }
classifiers = [
    "Development Status :: 4 - Beta",
    "Intended Audience :: Science/Research",

    "Operating System :: OS Independent",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Information Analysis",
    "Topic :: Scientific/Engineering :: Physics",
    "Topic :: Software Development :: Libraries :: Python Modules",
]
dependencies = [
"ase>=3.23.0",
"rich",
"argcomplete",
"watchdog",
"scikit-learn",
"ruamel.yaml",
"dscribe",
"umap-learn>=0.5.7"
]
version = "1.5.7"

[project.urls]
Homepage = "https://github.com/aboys-cb/NepTrain"
Documentation = "https://github.com/aboys-cb/NepTrain"
Repository = "https://github.com/aboys-cb/NepTrain"
Issues = "https://github.com/aboys-cb/NepTrain/issues"



[project.scripts]
NepTrain = "NepTrain.cli.cli:main"
neptrain = "NepTrain.cli.cli:main"

[tool.setuptools]
include-package-data = false

[tool.setuptools.packages.find]
where = ["src"]
include = ["NepTrain", "NepTrain.*"]

[tool.setuptools.package-data]
"NepTrain" = ["config.ini" ]
"NepTrain.core.vasp" = ["INCAR" ]
"NepTrain.core.train" = ["job.yaml" ]
"NepTrain.core.gpumd" = ["run.in" ]


[tool.cibuildwheel.linux]
archs = ["auto64"]