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Copy pathpyproject.toml
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68 lines (62 loc) · 1.85 KB
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[build-system]
requires = ["setuptools>=64", "wheel"]
build-backend = "setuptools.build_meta"
[project]
name = "betapy"
version = "1.3.0"
description = "Projected force constant analysis for Phonopy supercells"
readme = "README.md"
requires-python = ">=3.8"
license = { text = "MIT" }
authors = [
{ name = "Jan Hempelmann", email = "jan_hempelmann@web.de" },
]
keywords = [
"phonon",
"force constants",
"projected force constants",
"materials science",
"phonopy",
"lattice dynamics",
"bonding",
"intercalation",
]
classifiers = [
"Development Status :: 4 - Beta",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.8",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12",
"Topic :: Scientific/Engineering :: Physics",
"Topic :: Scientific/Engineering :: Chemistry",
]
dependencies = [
"numpy",
"pandas",
"pyyaml",
"scipy",
"tqdm",
]
[project.urls]
Repository = "https://github.com/JanHempelmann/betapy"
[project.optional-dependencies]
gui = ["matplotlib", "pyqt5", "pyvista", "pyvistaqt", "spglib"]
symmetry = ["spglib"]
full = ["matplotlib", "pyqt5", "pyvista", "pyvistaqt", "spglib"]
test = ["pytest", "matplotlib"]
mcp = ["mcp"]
[project.scripts]
# These become terminal commands after `pip install -e .`
# `betapy` runs the CLI, `betapy-gui` opens the GUI directly
betapy = "betapy.cli:main"
betapy-gui = "betapy._gui_entry:main"
betapy-mcp = "betapy.mcp_server:main"
[tool.setuptools.packages.find]
# Tells setuptools to find all packages inside the betapy/ directory
where = ["."]
[tool.setuptools.package-data]
betapy = ["data/*.png"]