Metadata-Version: 2.1
Name: ChemTraYzer
Version: 3.0.0b4
Summary: Reaction models from molecular dynamics simulations.
Keywords: molecular dynamics,reaction mechanism,chemistry,reaction mechanism generation,quantum mechanics,automated workflows,reaction network,reaction kinetics
Maintainer-Email: The ChemTraYzer Authors <chemtrayzer@ltt.rwth-aachen.de>
License: MIT
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: POSIX :: Linux
Project-URL: repository, https://git-ce.rwth-aachen.de/ltt/chemtrayzer/
Project-URL: documentation, https://ltt.pages.git-ce.rwth-aachen.de/chemtrayzer/
Requires-Python: >=3.10
Requires-Dist: numpy<3,>=1.20
Requires-Dist: scipy<2,>=1.8
Requires-Dist: networkx<4,>=3.0
Requires-Dist: cclib<2,>=1.7
Requires-Dist: tomli>=2.0.1; python_version < "3.11"
Requires-Dist: plams==1.5.1
Requires-Dist: rdkit>=2022.9.1
Requires-Dist: pydantic>=2.5
Requires-Dist: typing-extensions>=4.12; python_version < "3.13"
Provides-Extra: doc
Requires-Dist: sphinx<7.0; extra == "doc"
Requires-Dist: sphinx-rtd-theme; extra == "doc"
Requires-Dist: myst-parser; extra == "doc"
Requires-Dist: somesy>=0.6.0; extra == "doc"
Provides-Extra: dev-no-plumed
Requires-Dist: pytest<8,>=7.1.2; extra == "dev-no-plumed"
Requires-Dist: somesy>=0.6.0; extra == "dev-no-plumed"
Requires-Dist: chemtrayzer[doc]; extra == "dev-no-plumed"
Requires-Dist: ruff>=0.6.0; extra == "dev-no-plumed"
Provides-Extra: dev
Requires-Dist: chemtrayzer[dev-no-plumed]; extra == "dev"
Description-Content-Type: text/markdown

# ChemTraYzer 3.0 beta

Documentation: https://ltt.pages.git-ce.rwth-aachen.de/chemtrayzer/

Versions 1.X can be found [on sourceforge](https://sourceforge.net/projects/chemtrayzer/) while
version 2 is implemented as [AMS Workflow](https://www.scm.com/doc/Workflows/ChemTraYzer2/ChemTraYzer2.html).

