pyproject.toml

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

[project]
name = "mctools"
version = "1.1"
authors = [
    {name = "Adam J. Jackson", email = "a.j.jackson@physics.org"},
]
description = "Convenience tools for computational materials chemistry"
keywords =  ["chemistry", "ASE", "DFT"]
license = {text = "GPL v3"}
classifiers=[
    "Development Status :: 4 - Beta",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
    "Natural Language :: English",
    "Programming Language :: Python :: 3",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
]
requires-python = ">=3.9"
dependencies = [
    "asciichartpy",
    "ase",
    "euphonic",
    "spglib",
    "matplotlib",
]

[project.urls]
Repository = "https://github.com/ajjackson/mctools"

[tool.setuptools.dynamic]
readme = {file = ["README.md"]}

[tool.black]
line-length = 79

[project.scripts]
fold-prim = "mctools.generic.fold_prim:main"
get-energy = "mctools.generic.get_energy:main"
get-minimum = "mctools.generic.get_minimum:main"
get-primitive = "mctools.generic.get_primitive:main"
get-spacegroup = "mctools.generic.get_spacegroup:main"
get-vbm = "mctools.vasp.get_vbm:main"
get-volume = "mctools.generic.get_volume:main"
phonon-dispersion-compare = "mctools.phonon.phonon_dispersion_compare:main"
plot-cplap-ternary = "mctools.other.plot_cplap_ternary:main"
sqs-read = "mctools.other.sqs_read:main"
sendto = "mctools.other.sendto:main"
tail-mace-fit = "mctools.mace.tail_mace_fit:main"
vasp-charge = "mctools.vasp.vasp_charge:main"
vectors = "mctools.generic.vectors:main"