pyproject.toml

[build-system]
requires = ["setuptools>=61", "setuptools_scm[toml]>=6.2"]
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 = "wang_han@iapcm.ac.cn"},
]
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"',
]
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]
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',
    'm2r2',
    'deepmodeling-sphinx>=0.1.1',
    'sphinx-argparse',
]

[tool.setuptools.packages.find]
include = ["dpdata*"]

[tool.setuptools.package-data]
dpdata = ['*.json']

[tool.setuptools_scm]
write_to = "dpdata/_version.py"

[tool.isort]
profile = "black"