pyproject.toml

[build-system]
requires = ["setuptools>=61.0"]
build-backend = "setuptools.build_meta"

[project]
name = "gdpx"
version = "0.0.10"
dependencies = [
  "ase>=3.23",
  "h5py>=3.7.0",
  "joblib>=1.1.0",
  "networkx>=2.6.3",
  "omegaconf>=2.3.0",
  "pyyaml>=6.0",
  "tinydb>=4.7.0",
]
requires-python = ">=3.9"
authors = [
  { name="Jiayan Xu", email="ahcigar@foxmail.com" },
]
description = "Automate computational chemistry/materials sciance and machine learning interatomic potential training workflow."
readme = "README.md"
license = {file = "LICENSE"}
classifiers = [
    "Programming Language :: Python :: 3",
    "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
    "Operating System :: OS Independent",
]

[project.urls]
Homepage = "https://github.com/hsulab/GDPy"
Issues = "https://github.com/hsulab/GDPy/issues"

[project.scripts]
gdp = "gdpx.main:main"

[tool.pyright]
include = [
  "src"
]
exclude = [
  "**/tests",
]