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pyproject.toml
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pyproject.toml
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[build-system]
requires = [
"setuptools",
]
build-backend = "setuptools.build_meta"
[project]
name = "qstack"
#version = "0.0.0"
dynamic = ["version"]
description = "Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning"
readme = "README.md"
license = {file = "LICENSE"}
authors = [
{name = "Alberto Fabrizio"}, # orcid = "0000-0002-4440-3149"
{name = "Ksenia Briling", email = "ksenia.briling@epfl.ch"}, # orcid = "0000-0003-2250-9898"
{name = "Yannick Calvino", email = "yannick.calvinoalonso@epfl.ch"}, # orcid = "0009-0008-9573-7772"
{name = "Liam Marsh", email = "liam.marsh@epfl.ch"}, # orcid = "0000-0002-7276-5673"
]
maintainers = [
{name = "Ksenia Briling", email = "ksenia.briling@epfl.ch"}, # orcid = "0000-0003-2250-9898"
{name = "Yannick Calvino", email = "yannick.calvinoalonso@epfl.ch"}, # orcid = "0009-0008-9573-7772"
{name = "Liam Marsh", email = "liam.marsh@epfl.ch"}, # orcid = "0000-0002-7276-5673"
]
classifiers = [
"Programming Language :: Python :: 3",
"Programming Language :: C",
"License :: OSI Approved :: MIT License",
"Development Status :: 3 - Alpha",
"Intended Audience :: Science/Research",
"Programming Language :: Python :: Implementation :: CPython",
]
# note: minimal versions were just copy-pasted from requirements.txt, some earlier versions may also work
# note: maximal versions are just the latest versions to exist when compatibility checks were made, later versions may also work
requires-python = ">=3.9"
dependencies = [
'numpy >= 1.22.3, < 1.27',
'scipy >= 1.1.0, < 1.14',
'pyscf >= 2.0.1, < 2.6',
'tqdm >= 4.66',
]
[project.optional-dependencies]
#qml = ["qstack-qml @ file://qstack/qstack-qml"] # this is managed in setup.py because of course.
regression = ["scikit-learn >= 0.24.2, < 1.6"]
wigner = ["sympy >= 1.5, < 1.13"]
gmol = ["cell2mol @ git+https://github.com/lcmd-epfl/cell2mol.git@22473bbf12a013467137a55a63c88fbbdc95baa2"] # branch: dev, date: 2024-06-06
equio = ["metatensor-core == 0.1.8"]
all = ["qstack[qml,regression,wigner,equio,gmol]"]
[project.urls]
Repository = "https://github.com/lcmd-epfl/Q-stack.git"
"Bug Tracker" = "https://github.com/lcmd-epfl/Q-stack/issues"
[tool.setuptools.packages.find]
where = ["."]
exclude = ["tests","examples"]
namespaces = false
[tool.setuptools.package-data]
"*" = ['regression/lib/manh.c', 'spahm/rho/basis_opt/*.bas']