PiTS3/pyproject.toml at main · CrespiLab/PiTS3 · GitHub

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[build-system]
requires = ["setuptools>=64", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "TS_pipeline"
version = "0.9.0"
description = "(Semi)automatic pipeline for TS search in molecular photoswitches"
license = "GPL-3.0-or-later"
readme = "README.md"
requires-python = ">=3.10.8"

authors = [
  { name = "Roman Peshkov", email = "roman.peshkov@kemi.uu.se" },
  { name = "Jorn Steen", email = "jorn.steen@kemi.uu.se" }
]


dependencies = [
  "rdkit==2024.9.6",
  "pysisyphus==0.7.6.post2",
  "numpy==1.26.4"
]

keywords = [
  "science",
  "transition state",
  "computational"
]

classifiers = [
  "Programming Language :: Python :: 3",
  "Operating System :: Linux",
  "Intended Audience :: Science/Research",
  "Topic :: Scientific/Engineering :: Physics",
  "Topic :: Scientific/Engineering :: Chemistry",
  "Topic :: Scientific/Engineering :: Computational Chemistry",
  "Topic :: Software Development :: Libraries :: Python Modules"
]

[project.urls]
Homepage = "https://github.com/CrespiLab/TS_pipeline"

[project.scripts]
tspipe = "ts_pipeline.cli:main"
ts_data_collector = "ts_pipeline.core.data_collector:main"
fragments_combiner = "ts_pipeline.utils.fragments_combiner:main"
cdxml_to_xyz = "ts_pipeline.utils.cdxml_to_xyz:main"

[tool.setuptools]
packages = ["ts_pipeline"]