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pyproject.toml
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pyproject.toml
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[project]
name = "rholearn"
version = "0.1.0"
description = "Metatensor-torch framework for learning electronic densities decomposed on a basis"
authors = [
{name = "Joseph W. Abbott", email = "joseph.william.abbott@gmail.com"},
{name = "Guillaume Fraux", email = "guillaume.fraux@epfl.ch"},
]
dependencies = [
"ase",
"numpy",
"pyyaml",
"py3dmol",
"tox",
# Dependencies from the COSMO (+ friends) stack
"chemfiles",
"chemiscope",
"metatensor[torch]",
"rascaline-torch @ git+https://github.com/luthaf/rascaline@0311925f9aba803a0744a48d448567a9b65316e1#subdirectory=python/rascaline-torch",
"vesin",
# Extra dependencies
"cube_toolz @ git+https://github.com/funkymunkycool/Cube-Toolz",
]
keywords = ["machine learning", "electronic densities"]
[project.urls]
repository = "https://github.com/lab-cosmo/rholearn"
author = "https://github.com/jwa7"
[build-system]
requires = ["rust", "cmake", "setuptools>=40.8.0", "wheel"]
build-backend = "setuptools.build_meta"
[tool.setuptools]
packages = [
"rholearn",
"rholearn.aims_interface",
"rholearn.options",
"rholearn.utils",
]
package-data = {"rholearn" = ["rholearn/options/*.yaml"]}
[project.scripts]
rholearn_run_scf = "rholearn.aims_interface.scf:run_scf"
rholearn_process_scf = "rholearn.aims_interface.scf:process_scf"
rholearn_setup_ri_fit = "rholearn.aims_interface.ri_fit:setup_ri_fit"
rholearn_run_ri_fit = "rholearn.aims_interface.ri_fit:run_ri_fit"
rholearn_process_ri_fit = "rholearn.aims_interface.ri_fit:process_ri_fit"
rholearn_run_ri_rebuild = "rholearn.aims_interface.ri_rebuild:run_ri_rebuild"
rholearn_train = "rholearn.train:train"
rholearn_eval = "rholearn.eval:eval"