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pyproject.toml
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pyproject.toml
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[project]
name = "sevenn"
version = "0.10.2"
authors = [
{ name = "Yutack Park", email = "[email protected]" },
{ name = "Haekwan Jeon", email = "[email protected]" },
{ name = "Jaesun Kim" },
{ name = "Gijin Kim" },
{ name = "Hyungmin An" },
]
description = "Scalable EquiVariance Enabled Neural Network"
readme = "README.md"
license = { file = "LICENSE" }
requires-python = ">=3.8"
classifiers = [
"Programming Language :: Python :: 3",
"License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
"Operating System :: POSIX :: Linux",
]
dependencies = [
"ase",
"braceexpand",
"pyyaml",
"e3nn",
"tqdm",
"scikit-learn",
"torch_geometric>=2.5.0",
"numpy<2.0",
"matscipy",
]
[project.optional-dependencies]
test = ["matscipy", "pytest-cov>=5"]
[project.scripts]
sevenn = "sevenn.main.sevenn:main"
sevenn_get_model = "sevenn.main.sevenn_get_model:main"
sevenn_graph_build = "sevenn.main.sevenn_graph_build:main"
sevenn_inference = "sevenn.main.sevenn_inference:main"
sevenn_patch_lammps = "sevenn.main.sevenn_patch_lammps:main"
sevenn_preset = "sevenn.main.sevenn_preset:main"
sevenn_feature_extraction = "sevenn.main.sevenn_feature_extraction:main"
[project.urls]
Homepage = "https://github.com/MDIL-SNU/SevenNet"
Issues = "https://github.com/MDIL-SNU/SevenNet/issues"
[build-system]
build-backend = "setuptools.build_meta"
requires = ["setuptools>=61.0"]
[tool.setuptools.package-data]
sevenn = [
"logo_ascii",
"pair_e3gnn/*.cpp",
"pair_e3gnn/*.h",
"pair_e3gnn/*.cu",
"pair_e3gnn/patch_lammps.sh",
"presets/*.yaml",
"pretrained_potentials/SevenNet_0__11July2024/checkpoint_sevennet_0.pth",
"pretrained_potentials/SevenNet_0__22May2024/checkpoint_sevennet_0.pth",
"py.typed",
]
[tool.setuptools.packages.find]
include = ["sevenn*"]
exclude = ["tests*", "example_inputs*", ]
[tool.pytest.ini_options]
log_cli = true
log_cli_format = "%(asctime)s [%(levelname)8s] %(message)s (%(filename)s:%(lineno)s)"
log_cli_date_format = "%Y-%m-%d %H:%M:%S"