geom2vec/pyproject.toml at main · dinner-group/geom2vec · GitHub

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[build-system]
requires = ["setuptools>=64", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "geom2vec"
version = "1.0.0"
description = "Geom2Vec (geometry-to-vector) provides pretrained geometric representations for molecular simulations."
readme = "README.md"
authors = [
    { name = "Zihan Pengmei", email = "zpengmei@uchicago.edu" },
    { name = "Spencer Guo", email = "scguo@uchicago.edu" },
    { name = "Chatipat Lorpaiboon", email = "chatipat@uchicago.edu" },
]
requires-python = ">=3.10"
dependencies = [
    "numpy",
    "scipy",
    "MDAnalysis",
    "mdtraj",
    "einops",
    "tqdm",
]

[project.optional-dependencies]
torch = ["torch"]
pyg = ["torch-geometric", "torch-scatter", "torch-cluster"]
optim = ["grokfast_pytorch", "adam-atan2-pytorch"]
pretrain = [
    "ase",
    "tensorboard",
    "pytorch_lightning",
    "torch",
    "torch-geometric",
    "torch-scatter",
    "torch-cluster",
]
viz = ["matplotlib"]

[project.urls]
Homepage = "https://github.com/zpengmei/geom2vec"
Issues = "https://github.com/zpengmei/geom2vec/issues"