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mopac-step

2024.3.17

mopac_step-2024.3.17-py2.py3-none-any.whl

Wheel Details

Project:	mopac-step
Version:	2024.3.17
Filename:	mopac_step-2024.3.17-py2.py3-none-any.whl
Download:	[link]
Size:	84518
MD5:	`21e4f9e6435c7349d65217879b9d3d53`
SHA256:	`676c008c694815b11ae2c38b07309cac96d6aee4e78b1c5d754e42e1d8d74dc6`
Uploaded:	2024-03-17 10:06:46 +0000

dist-info

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

METADATA

Metadata-Version:	2.1
Name:	mopac_step
Version:	2024.3.17
Summary:	A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC
Author:	Paul Saxe
Author-Email:	psaxe[at]molssi.org
Home-Page:	https://github.com/molssi-seam/mopac_step
License:	BSD-3-Clause
Keywords:	SEAMM,plug-in,flowchart,forcefield,MOPAC,semiempirical,orbitals
Classifier:	Development Status :: 5 - Production/Stable
Classifier:	Intended Audience :: Science/Research
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:	molsystem
Requires-Dist:	requests
Requires-Dist:	seamm
Requires-Dist:	tabulate
Description-Content-Type:	text/x-rst
License-File:	LICENSE
License-File:	AUTHORS.rst

[Description omitted; length: 8520 characters]

WHEEL

Wheel-Version:	1.0
Generator:	bdist_wheel (0.43.0)
Root-Is-Purelib:	true
Tag:	py2-none-any
Tag:	py3-none-any

RECORD

Path	Digest	Size
mopac_step/__init__.py	sha256=-MG8PAmY_crRapcuG4L1A97CfVHWCalPEWz5BuTDPzA	2036
mopac_step/__main__.py	sha256=Z4K7OLscUH3nrxIvSs7RvAciDW0d-vubIV_cEVwwsUk	431
mopac_step/_version.py	sha256=xUa5cqb3evFS6Mz1ShHpiG1neigG3bbvhI9ZV7OzFSc	501
mopac_step/energy.py	sha256=-_7DFJh_GDniEj-1cVJi_cl6zygVPJZrYPnhc_peyK4	43074
mopac_step/energy_parameters.py	sha256=DSGjLA14GcHkOeOSXiJg8pJ9EWKYSuFsHB5xkeaHv-k	10377
mopac_step/energy_step.py	sha256=csNJ3HM7sGA0OkKUDkMsa-qjPXfpGb34SYXBfkWfo84	941
mopac_step/forceconstants.py	sha256=6HJl0c6_0qYwcPb_-paDUj9L1cHU-BCQAmAdjPmieJo	19658
mopac_step/forceconstants_parameters.py	sha256=J7Lxg1RNCvdWhHAocuSwoA2M8MfC0QmeZZrvI25o1xw	3463
mopac_step/forceconstants_step.py	sha256=JZrF7-F6WWpuv8f-ZdEvSrwZOptMroAbgFH6lV6H_KA	989
mopac_step/installer.py	sha256=fRZqW3yEbCAEFVhU-qgz0ySyB2ymc-FByp93Nb0o2l8	8638
mopac_step/ir.py	sha256=h5jsqAjXJx0HMZFQadKlOhnwa_z4px_-2BTr0Haczhs	9817
mopac_step/ir_parameters.py	sha256=Gq47pBLlHHMSO2Mey9TOTSDsOhm_7qgQXJfj6-EwV0w	1481
mopac_step/ir_step.py	sha256=YL4IbrXMVzcTOsiCPkgE-CcvQnWChTPHBeUj1N2C9Ew	928
mopac_step/lewis_structure.py	sha256=YS1K2iRXW3jEFyAd7Z4mIpQIatT8QrM8i4ZkEsGZuJw	19533
mopac_step/lewis_structure_parameters.py	sha256=kTc7qHENGisw4Hc4mkcwDDNfpbVefF3-2PQgsNvoLek	2593
mopac_step/lewis_structure_step.py	sha256=NiAmz3NsXPBdtkdPsOFsEkWOXgiWkVgruDgoQ_85SOA	987
mopac_step/metadata.py	sha256=mPJpxglL8nGoQHqP1_-7HLXj1g_Vs2eLQ8xwuYb1qpE	64181
mopac_step/mopac.py	sha256=sUEY9L7wvjXBSaNlAaDfNM4oD8-9dIZxLnd1wIg7uDk	16498
mopac_step/mopac_base.py	sha256=3WYNGWjuktPEqbGysq1y5wQ80FbdNPcJ1z0Q80B3HKw	10627
mopac_step/mopac_step.py	sha256=m7I9PlBpYhYDfx61KJgADZLIFYFPC9ds1EOvqKOgbng	928
mopac_step/optimization.py	sha256=f9gez53hO5PdEjLEDN--Qq8hMgTzZ7JdYArGJfOw1CM	17857
mopac_step/optimization_parameters.py	sha256=0pEka-B9pEOs-Cy7PppGVivtbOW47g-6mmbKFCwSPZc	5012
mopac_step/optimization_step.py	sha256=JnkYPkJsNAlpqf85i1acVIy3zNDAXNJFF6X92fsDnak	966
mopac_step/thermodynamics.py	sha256=wOdBBx6R_k8AotxyUC1q7WE0aX4Ld7kIrmrVNusQFIU	11953
mopac_step/thermodynamics_parameters.py	sha256=b94saDfZ-ILosaohTQdMJaoKzMIudmNDfJEDzkR7PCo	2639
mopac_step/thermodynamics_step.py	sha256=sHHGpZofxa_IJXGDq4k9f-oLXEYNaNMEoxIzr0WDxOw	1009
mopac_step/tk_energy.py	sha256=ZsQuVEPjIsfmUjSnVRzP6fN7atkZGwwerUOdFNFNMRQ	5262
mopac_step/tk_forceconstants.py	sha256=W-S3r_uEkj0ABPcn4V1aVRy6slmnDyKgo7iQ4f15P_M	1706
mopac_step/tk_ir.py	sha256=VYZatiTuDY40d8IgHKzJbNfM_mrilTDCNe1pIL_yhyc	2325
mopac_step/tk_lewis_structure.py	sha256=3vMr9sOmtVBWV3aRG2mGYeklFz_W9PTmCPbcWgEZiWo	1790
mopac_step/tk_mopac.py	sha256=VnJ3-UbDnVET6Q9UL0OffKzNkDJkqYr35YQvuRjsQjY	2111
mopac_step/tk_optimization.py	sha256=xDLSkXpHISMh9KV_nBNibWElK2VT79rGr24sEipCDoo	4239
mopac_step/tk_thermodynamics.py	sha256=MQoIQWHzq5vSXo5jQXFZsPJaakN_4monx8C8UMFLaAU	2352
mopac_step/data/configuration.txt	sha256=1sd-cRHLOaf5UBxYvIvujNY8cCyLJelNKA6PyfZkh_U	77
mopac_step/data/mopac.ini	sha256=wrp1WUQCmR9vbG18tFhjMlSoOeX6YVSDAh4856wiQ1Y	2489
mopac_step/data/properties.csv	sha256=TsJ4mAcoHvAe5PmtVnq2xiEjaRUFj78a2wqxe_RR4QE	1667
mopac_step/data/references.bib	sha256=IQlJrIRM8swUAbRFWIhY7r48PoTayBXc6bWfq8NUQH4	24413
mopac_step/data/seamm-mopac.yml	sha256=kZkdgF1qL1rJm8TDDPN6iFF_JELX4rnE-49FQJNZ6cs	79
mopac_step-2024.3.17.dist-info/AUTHORS.rst	sha256=HKy1QAUcENUPZZIAeLClJTLLQ0m438MWROo7bvLs41Q	126
mopac_step-2024.3.17.dist-info/LICENSE	sha256=QXQ5GPzXg-8OZ_sumdjjTQN04XC48bpOBqoyRd3k8Zo	1509
mopac_step-2024.3.17.dist-info/METADATA	sha256=l5HIEwJrVUSayyR8oVvnBNupJ1828XQra_zRX-ri-R8	9466
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mopac_step-2024.3.17.dist-info/entry_points.txt	sha256=kCj6plJKCNu5qez9ydhTC1IXsc4UumC-3Z2m6vAtGO4	717
mopac_step-2024.3.17.dist-info/top_level.txt	sha256=iXTcEQaARailwSNoZRcCnU8TLVpw3f3PB4g3bjgxtlo	11
mopac_step-2024.3.17.dist-info/zip-safe	sha256=AbpHGcgLb-kRsJGnwFEktk7uzpZOCcBY74-YBdrKVGs	1
mopac_step-2024.3.17.dist-info/RECORD	—	—

top_level.txt

mopac_step

entry_points.txt

[console_scripts]

mopac-step-installer = mopac_step.__main__:run

[org.molssi.seamm]

Lewis Structure = mopac_step:LewisStructureStep

MOPAC = mopac_step:MOPACStep

[org.molssi.seamm.mopac]

Energy = mopac_step:EnergyStep

Forceconstants = mopac_step:ForceconstantsStep

IR Spectrum = mopac_step:IRStep

Optimization = mopac_step:OptimizationStep

Thermodynamics = mopac_step:ThermodynamicsStep

[org.molssi.seamm.mopac.tk]