pyproject.toml

[build-system]
requires = ["setuptools>=61", "setuptools_scm[toml]>=6.2"]
build-backend = "setuptools.build_meta"

[project]
name = "lam-crystal-philately"
dynamic = ["version"]
description = "A crystal structure optimization tool built on top of ASE"
authors = [
  {name = "DP Technology"},
]
license = {file = "LICENSE"}
classifiers = [
    "Programming Language :: Python :: 3.8",
    "License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)",
]
dependencies = [
    'pydflow>=1.7.23',
    'ase==3.22.1',
    'numpy==1.26.4',
    'tqdm==4.66.2',
    'pymatgen==2024.3.1',
]
requires-python = ">=3.8"
readme = "README.md"
keywords = ["crystal structure optimization"]

[project.optional-dependencies]
dp = ["deepmd-kit==3.0.0a0", "torch==2.2.1"]
mace = ["mace-torch==0.3.4", "torch==2.2.1"]

[project.urls]
repository = "https://github.com/deepmodeling/lam-crystal-philately"

[project.scripts]
lam-opt = "lam_optimize.entrypoint:main"

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

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

[tool.cibuildwheel]
test-command = ["lam-opt -h",]