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torchani-step

2024.10.15

torchani_step-2024.10.15-py2.py3-none-any.whl

Wheel Details

Project:	torchani-step
Version:	2024.10.15
Filename:	torchani_step-2024.10.15-py2.py3-none-any.whl
Download:	[link]
Size:	38596
MD5:	`7167fe670b59e2bb80fdcc00d7fbce80`
SHA256:	`a89a0aa9dba8ef97545834552ac424117c4d1cb2e9a09bb32e76a476cce45ff0`
Uploaded:	2024-10-15 21:22:28 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt · entry_points.txt · zip-safe

METADATA

Metadata-Version:	2.1
Name:	torchani_step
Version:	2024.10.15
Summary:	A SEAMM plug-in for TorchANI
Author:	Paul Saxe
Author-Email:	psaxe[at]molssi.org
Home-Page:	https://github.com/molssi-seamm/torchani_step
License:	BSD-3-Clause
Keywords:	SEAMM,SEAMMplugin,flowchart
Classifier:	Environment :: Plugins
Classifier:	Development Status :: 2 - Pre-Alpha
Classifier:	Intended Audience :: Science/Research
Classifier:	Topic :: Scientific/Engineering :: Chemistry
Classifier:	Topic :: Scientific/Engineering :: Physics
Classifier:	License :: OSI Approved :: BSD License
Classifier:	Natural Language :: English
Classifier:	Programming Language :: Python :: 3 :: Only
Classifier:	Programming Language :: Python :: 3.8
Classifier:	Programming Language :: Python :: 3.9
Platform:	Linux
Platform:	Mac OS-X
Platform:	Unix
Platform:	Windows
Requires-Dist:	seamm
Requires-Dist:	seamm-util
Requires-Dist:	seamm-widgets
Requires-Dist:	tabulate
Description-Content-Type:	text/x-rst
License-File:	LICENSE
License-File:	AUTHORS.rst

[Description omitted; length: 2731 characters]

WHEEL

Wheel-Version:	1.0
Generator:	setuptools (75.1.0)
Root-Is-Purelib:	true
Tag:	py2-none-any
Tag:	py3-none-any

RECORD

Path	Digest	Size
torchani_step/__init__.py	sha256=F_ZrFq1ph4up2X3xOfm-udFsa7issVN_9oCVVyVzZQ8	1142
torchani_step/__main__.py	sha256=Z3MQjN9tIUijyNn9jAVKPrBXRgm4G50CwjVd5q5A_O8	449
torchani_step/_version.py	sha256=HObYKu7v5SGHJ82CktCAAvJlnhzL5t-9LWDLup55tA0	502
torchani_step/energy.py	sha256=bNG3qpUb0zvq5vg4fgyypdcMwCQqwprwCsVmbxwS8RI	10337
torchani_step/energy_parameters.py	sha256=Zw_Z0T0zcbSBW-ad7gc17wu0YozjSRQnrQL9O2yAvK0	4597
torchani_step/energy_step.py	sha256=tjeEADvkyUiVt0QI72mweNL5TlSEWhLgLvJwWTG_wvM	3015
torchani_step/installer.py	sha256=T75614JILHSoW4aa5pwftl8cEMijwhzclF_MIPlcJF8	3756
torchani_step/metadata.py	sha256=L4efRTAOceXuOJDyUg8nXv1jtp5Wgb5Akpatma6J7Qs	5925
torchani_step/optimization.py	sha256=yxE4Tsm3h-8t1KVdpZAobjvgBCpbWeyZ6MRhzSeKmXo	11334
torchani_step/optimization_parameters.py	sha256=p8Lmz1RCfA2_l0T8Qz0ih67rR7cT6vSoN4QDjvE30fY	5431
torchani_step/optimization_step.py	sha256=KDsAOPrw0LcTLe9HJAweEdOKyXHOMEBXaPzXUqlj5Xg	3069
torchani_step/tk_energy.py	sha256=sYTX1L0ofPy2lHf5j407qtptb3fYiD6FhHT333BkFk4	4020
torchani_step/tk_optimization.py	sha256=NE1yh0SgZpqU-FFFAnkZR5YQIzKdwa0aoCUSxQWXBig	5613
torchani_step/tk_torchani.py	sha256=sCzbQe1zinyTLwYy3-AE8NLUD5tYtfup-PnyQHoLOus	3756
torchani_step/torchani.py	sha256=BRQ-SJMR80kGaPJCOz9yyacB-7sbkBOjB6tvGc85J4U	12441
torchani_step/torchani_parameters.py	sha256=PY-BPiOIEGnJ3M1x6govUDNRB4j8-s7vUunpBa5o008	3767
torchani_step/torchani_step.py	sha256=4eBc3Li-HsosONaMru8SbpXrvlJNS5j2k5RL_577e2M	3032
torchani_step/data/configuration.txt	sha256=HxGa9UDmf6YUwG07fJ5pzPjaZM-VjhLXnUBLpC7y5WU	600
torchani_step/data/properties.csv	sha256=DMnxxOxAGYtsodkeRygF-O0uKmWSZ-ZwbLgKdOoiomE	116
torchani_step/data/references.bib	sha256=jlQYrZTjAdVlGpCbmqXxq_DxyE4cbFR6JCppa-laG0E	6364
torchani_step/data/seamm-torchani.yml	sha256=exXL-cIo_Euu3ne5PH9Ff8sxg31ccatWCaRqW_cJ7KQ	93
torchani_step/data/torchani.ini	sha256=sacIrdXQ-pB1lqzKCT8L-G1NmB3976W3yI12U-1vy3w	2540
torchani_step-2024.10.15.dist-info/AUTHORS.rst	sha256=HKy1QAUcENUPZZIAeLClJTLLQ0m438MWROo7bvLs41Q	126
torchani_step-2024.10.15.dist-info/LICENSE	sha256=rqT5rYaXVBcrsorOT61AaE8Aj3-gGnqf5vHslZSk9EE	1519
torchani_step-2024.10.15.dist-info/METADATA	sha256=MC5zvKLOWxiUwavDzNKql8BtxpBOzCWDbgPDCv_6eHs	3743
torchani_step-2024.10.15.dist-info/WHEEL	sha256=AHX6tWk3qWuce7vKLrj7lnulVHEdWoltgauo8bgCXgU	109
torchani_step-2024.10.15.dist-info/entry_points.txt	sha256=KmCfFUf_ItTU2Szml1mThQSo-eeFxFpKqNYFeJ5pKZE	411
torchani_step-2024.10.15.dist-info/top_level.txt	sha256=htBtrCyPeO5DXY-j5-kgF4SSEZjop83v_STXwarXbW0	14
torchani_step-2024.10.15.dist-info/zip-safe	sha256=AbpHGcgLb-kRsJGnwFEktk7uzpZOCcBY74-YBdrKVGs	1
torchani_step-2024.10.15.dist-info/RECORD	—	—

top_level.txt

torchani_step

entry_points.txt

[console_scripts]

torchani-step-installer = torchani_step.__main__:run

[org.molssi.seamm]

TorchANI = torchani_step:TorchANIStep

[org.molssi.seamm.tk]

TorchANI = torchani_step:TorchANIStep

[org.molssi.seamm.torchani]

Energy = torchani_step:EnergyStep

Optimization = torchani_step:OptimizationStep

[org.molssi.seamm.torchani.tk]

Energy = torchani_step:EnergyStep

Optimization = torchani_step:OptimizationStep