kimmdy-grappa/pyproject.toml at main · graeter-group/kimmdy-grappa · GitHub

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[build-system]
requires = ["setuptools>=61.2"]
build-backend = "setuptools.build_meta"

[project]
name = "kimmdy-grappa"
version = "0.4.0"
license = {text = "GPL-3.0"}
description = "Parameterization interface between KIMMDY and GrAPPa"
authors = [{name = "Eric Hartmann", email = "eric.hartmann@h-its.org"}]
classifiers = [
    "Programming Language :: Python :: 3",
    "Operating System :: OS Independent",
]
requires-python = ">= 3.8"
dependencies = [
    "kimmdy",
    "MDAnalysis",
    # "grappa-ff" # --index-url https://download.pytorch.org/whl/cpu
]

# [tool.uv.sources]
# torch = [{ index = "pytorch-cpu" }]
# torchvision = [{ index = "pytorch-cpu" }]

[[tool.uv.index]]
name = "pytorch-cpu"
url = "https://download.pytorch.org/whl/cpu"
explicit = true

[project.readme]
file = "README.md"
content-type = "text/markdown"

[project.optional-dependencies]
dev = [
    "pytest",
    "tox",
    "black",
    "hypothesis",
    "jupyter",
    "griffe >= 0.33, < 1.0.0",
    "quartodoc",
]

[project.entry-points."kimmdy.parameterization_plugins"]
grappa = "kimmdy_grappa.grappa_interface:GrappaInterface"

[tool.setuptools]
package-dir = {"" = "src"}
include-package-data = true

[tool.setuptools.packages.find]
where = ["src"]
namespaces = false