pyproject.toml

[build-system]
requires = ["setuptools", "wheel", "setuptools_scm[toml]", "Cython", "numpy"]
build-backend = "setuptools.build_meta"

[project]
name = "excipy"
dynamic = ["version"]
dependencies = [
    "pytraj",
    "numpy",
    "scipy",
    "tqdm",
    "cython",
]
requires-python = ">= 3.7"
authors = [
    {name = "Edoardo Cignoni", email = "edoardo.cignoni96@gmail.com"},
    {name = "Elena Betti", email = "elena15.be@gmail.com"},
    {name = "Chris John"},
    {name = "Lorenzo Cupellini", email = "lorenzo.cupellini@unipi.it"},
    {name = "Benedetta Mennucci", email = "benedetta.mennucci@unipi.it"},
]
maintainers = [
    {name = "Edoardo Cignoni"},
    {name = "Elena Betti"},
    {name = "Chris John"},
]
description = "Machine learning models for a fast estimation of excitonic Hamiltonians"
readme = {file = "README.md", content-type = "text/markdown"}
license = {file = "LICENSE"}
keywords = ["Machine Learning", "Chlorophylls", "Excitonic", "Light-Harvesting"]

[project.urls]
Repository = "https://github.com/Molecolab-Pisa/excipy"

# [project.entry_points]
# excipy = "excipy.cli:main"
# excipy2exat = "excipy.cli:excipy2exat"
# excipy-scan = "excipy.cli:excipy_scan"

[project.scripts]
excipy = "excipy.cli:main"
excipy2exat = "excipy.cli:excipy2exat"
excipy-scan = "excipy.cli:excipy_scan"

[tool.setuptools_scm]
write_to = "excipy/_version.py"

[tool.setuptools]
packages = ["excipy", "excipy.clib", "excipy.models"]

[tool.setuptools.package-data]
excipy = [
    "database/atom_names/*.json",
    "database/parameters/*/*.json",
    "database/rescalings/*/*.json",
    "database/models/*/*/*.npz",
]