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change setup to include pyproject.toml file
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shinkle-lanl committed Sep 3, 2024
1 parent 4e84c36 commit 1ba9baf
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Showing 2 changed files with 40 additions and 39 deletions.
39 changes: 39 additions & 0 deletions pyproject.toml
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[build-system]
requires=["setuptools>=64", "versioneer"]
build-backend="setuptools.build_meta"

[project]
name="hippynn"
dynamic=["version"]
authors=[{name="Nicholas Lubbers et al",email="hippynn@lanl.gov"}]
description="The hippynn python package - a modular library for atomistic machine learning with pytorch"
requires-python=">=3.9"
license={text="BSD 3-Clause License"}
classifiers=[
"Development Status :: 3 - Alpha",
"Intended Audience :: Science/Research",
"Programming Language :: Python :: 3",
"Topic :: Scientific/Engineering :: Physics",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Software Development :: Libraries",
]
readme="README.rst"
dependencies=[
"numpy",
"torch",
]

[project.optional-dependencies]
docs=[
"sphinx",
"sphinx_rtd_theme",
"ase",
]
full=[
"ase",
"numba",
"matplotlib",
"tqdm",
"graphviz",
"h5py",
]
40 changes: 1 addition & 39 deletions setup.py
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@@ -1,46 +1,8 @@
import setuptools
import versioneer

with open("README.rst", "r") as fh:
long_description = fh.read()

doc_requirements = [
"sphinx",
"sphinx_rtd_theme",
"ase",
]

full_requirements = [
"ase",
"numba",
"matplotlib",
"tqdm",
"graphviz",
"h5py",
]

setuptools.setup(
name="hippynn",
version=versioneer.get_version(),
author="Nicholas Lubbers et al",
author_email="hippynn@lanl.gov",
python_requires=">=3.9",
install_requires=[
"numpy",
"torch",
],
extras_require={"docs": doc_requirements, "full": full_requirements},
license="BSD 3-Clause License",
classifiers=[
"Development Status :: 3 - Alpha",
"Intended Audience :: Science/Research",
"Programming Language :: Python :: 3",
"Topic :: Scientific/Engineering :: Physics",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Software Development :: Libraries",
],
description="The hippynn python package - a modular library for atomistic machine learning with pytorch",
long_description=long_description,
packages=setuptools.find_packages(),
cmdclass=versioneer.get_cmdclass(),
)
)

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