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KinBot

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2.2.3 kinbot-2.2.3-py3-none-any.whl

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Project: KinBot
Version: 2.2.3
Filename: kinbot-2.2.3-py3-none-any.whl
Download: [link]
Size: 348162
MD5: 0fdc412fb985a7042d88b9887d9d01ba
SHA256: 26c9effa8635cc2e4ce8158f870846712214244b714c4e577dc8c9725cda55f1
Uploaded: 2024-11-22 07:00:40 +0000

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METADATA · WHEEL · RECORD · top_level.txt · entry_points.txt

METADATA

Metadata-Version: 2.1
Name: kinbot
Version: 2.2.3
Summary: Automated reaction kinetics for gas-phase species
Author-Email: Judit Zádor <jzador[at]sandia.gov>, Ruben Van de Vijver <ruben.vandevijver[at]ugent.be>, Carles Martí <cmartia[at]sandia.gov>, Clément Soulié <csoulie[at]sandia.gov>, Amanda Dewyer <adewyer[at]sandia.gov>
Maintainer-Email: Judit Zádor <jzador[at]sandia.gov>, Clément Soulié <csoulie[at]sandia.gov>
Project-Url: homepage, https://github.com/zadorlab/KinBot
Project-Url: documentation, https://github.com/zadorlab/KinBot/wiki
License: BSD 3-Clause License Copyright (c) 2018, National Technology & Engineering Solutions of Sandia, LLC (NTESS). Under the terms of Contract DE-NA0003525 with NTESS, the U.S. Government retains certain rights in this software Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: * Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer. * Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. * Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: Natural Language :: English
Classifier: License :: OSI Approved :: BSD License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3.10
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.10
Requires-Dist: numpy (>=1.17.0)
Requires-Dist: ase (>=3.19)
Requires-Dist: networkx
Requires-Dist: rmsd (>=1.5.1)
Requires-Dist: sella
Requires-Dist: matplotlib; extra == "plot"
Requires-Dist: pyvis; extra == "plot"
Requires-Dist: rdkit; extra == "plot"
Provides-Extra: plot
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 11929 characters]

WHEEL

Wheel-Version: 1.0
Generator: setuptools (75.6.0)
Root-Is-Purelib: true
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kinbot-2.2.3.dist-info/RECORD — —

top_level.txt

kinbot
tests

entry_points.txt

[console_scripts]
kinbot = kinbot.kb:main
pes = kinbot.pes:main