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pyproject.toml
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pyproject.toml
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[build-system]
requires = ["setuptools", "wheel"]
build-backend = "setuptools.build_meta"
[project]
name = "ECToolkits"
version = "0.2.6"
authors = [
{name = "Yong-Bin Zhuang", email = "robinzhuang@outlook.com"}
]
license = {file = "LICENSE"}
readme = "README.md"
description = "ElectroChemical Toolkit(ECToolkit), the package to calculate electrochemical results from atomistic simulations."
classifiers = [
"Programming Language :: Python :: 3.8",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"License :: OSI Approved :: GNU Library or Lesser General Public License (LGPL)"
]
requires-python = ">=3.8"
dependencies = [
"numpy <= 1.24.4",
# the gsd > 3.2.1 use numpy 2.0.0 .. that is not support python 3.8
"gsd <= 3.2.1",
"matplotlib >= 3.3.2",
"ase >= 3.20.1",
"cp2kdata >= 0.6.1",
"pandas",
"MDAnalysis >= 2.1.0",
"dpdispatcher",
"cp2k-input-tools",
"pyyaml"
]
[tool.setuptools.packages.find]
include = ["ectoolkits*"]
[tool.setuptools.package-data]
ectoolkits = ["matplotlibstyle/*.mplstyle"]
[project.entry-points.console_scripts]
eckits = "ectoolkits.cli.cmd:cli"