grace-tensorpotential/pyproject.toml at master · ICAMS/grace-tensorpotential · GitHub

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[build-system]
requires = ["setuptools>=61.0.0", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "tensorpotential"
version = "0.5.9"
authors = [
    { name = "Anton Bochkarev", email = "anton.bochkarev@rub.de" },
    { name = "Yury Lysogorskiy", email = "yury.lysogorskiy@rub.de" },
]
description = "Graph Atomic Cluster Expansion (GRACE)"
readme = "README.md"
requires-python = ">=3.9,<3.13" # Update if needed
license = { text = "Academic Software License (ASL)" }
classifiers = [
    "License :: Other/Proprietary License",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
]
dependencies = [
    # for windows and macos
    "tensorflow<2.20; sys_platform == 'win32' or sys_platform == 'darwin'",
    # for linux
    "tensorflow[and-cuda]<2.20; sys_platform == 'linux'",
    "tf_keras",  # Required for legacy Keras API. Users may need to set TF_USE_LEGACY_KERAS=1
    "scipy",
    "matscipy",
    "numpy<3.0.0",
    "sympy",
    "pandas<3.0.0",
    "ase",
    "pyyaml>=6.0.2",
    "tqdm",
    "questionary>=2.0",
    "rich>=13.0",
]
[project.urls]
"Homepage" = "https://github.com/ICAMS/grace-tensorpotential"

[project.scripts]
gracemaker = "tensorpotential.scripts.gracemaker:main"
grace_models = "tensorpotential.scripts.grace_models:main"
grace_collect = "tensorpotential.scripts.grace_collect:main"
extxyz2df = "tensorpotential.scripts.extxyz2df:main"
df2extxyz = "tensorpotential.scripts.df2extxyz:main"
grace_preprocess = "tensorpotential.scripts.grace_preprocess:main"
grace_predict = "tensorpotential.scripts.grace_predict:main"
grace_utils = "tensorpotential.scripts.grace_utils:main"