Wheelodex » Projects » psi4-step

psi4-step

View on PyPI — Reverse Dependencies (0)

2024.3.17 psi4_step-2024.3.17-py2.py3-none-any.whl

Wheel Details

Project: psi4-step
Version: 2024.3.17
Filename: psi4_step-2024.3.17-py2.py3-none-any.whl
Download: [link]
Size: 78654
MD5: 270098b57f4a60dbd9e97407475573f4
SHA256: f2c6b9977c1f36aacd3b62be712277d620828ee7223032e7ac116e41dd56f0a5
Uploaded: 2024-03-17 21:24:21 +0000

dist-info

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

METADATA

Metadata-Version: 2.1
Name: psi4_step
Version: 2024.3.17
Summary: A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4
Author: Paul Saxe
Author-Email: psaxe[at]molssi.org
Home-Page: https://github.com/molssi-seamm/psi4_step
License: BSD-3-Clause
Keywords: SEAMM,plug-in,flowchart,Psi4,DFT,quantum chemistry,CCSD
Classifier: Development Status :: 5 - Production/Stable
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: numpy
Requires-Dist: scipy
Requires-Dist: seamm
Requires-Dist: tabulate
Description-Content-Type: text/x-rst
License-File: LICENSE
License-File: AUTHORS.rst
[Description omitted; length: 6382 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
psi4_step/__init__.py sha256=bxQ2l7bc2zLu8C8ZbBdj-QPhMrv4ATumYfs1FOMZdLQ 2258
psi4_step/__main__.py sha256=9B-woD2Hhxs_lBdppfEWP07ugWVbbEC0S0G-ECrGmVs 428
psi4_step/_version.py sha256=k3Q0J6vkpPjpmGeKnVRd9_Na4ZKutEOT_L3Dz39YHvc 501
psi4_step/accelerated_optimization.py sha256=GPVMrVr9qFRax68bUS1NUdboF0byib2pmRIvA9M8HrA 52653
psi4_step/accelerated_optimization_parameters.py sha256=vODyj3Daggk7wp9xT6dwIPyY1FrIX3tWucDVfjFd6Vo 3688
psi4_step/accelerated_optimization_step.py sha256=oUhDfuynDzuVGp9GwrCqvsQJK7jHNx62m3VIusEf7l0 1051
psi4_step/energy.py sha256=vgnu-_HiDniZ0qibF4Wd1XO4qNm2Z4bD_PLcspsAjBw 17567
psi4_step/energy_parameters.py sha256=-DgiuwtYNAvxlwXcUH7uFDolsRVERKQAbsRq3lc-_Cs 11317
psi4_step/energy_step.py sha256=hhCvurpDNGljtRINCWJMk6mIABe59mmfiU3Do1Ur3tA 933
psi4_step/initialization.py sha256=oacWyJnU-_nveB3_8Bctntj8ONDOosQeH8tfs5lGvP0 4111
psi4_step/initialization_parameters.py sha256=pHoQXHnoIHWupPBmmFofWtuLTqeVCX1HGONNNkQ7d1o 1782
psi4_step/initialization_step.py sha256=2732M3BxpQKBQaoiDUN_y4aZd6pESTDlCF8F6Nq9Fzg 960
psi4_step/installer.py sha256=Y90e6WklIHPE5aXtsUA-dyWlq99dyVhC9XNZKDFgjuM 8795
psi4_step/optimization.py sha256=n_JH5fA1vdVsMfFq1dPoLvMTt7tTY3G-Ob8yJ3dwSAo 5235
psi4_step/optimization_parameters.py sha256=MNsHT6YF-YqulzVVQqZhLq65_DXcnt7wKOcrhWwCaz0 3108
psi4_step/optimization_step.py sha256=1yIdKo4FZ2hm2sf3tJsgvh3LzzUU2U1RuHY1cCMg3K0 974
psi4_step/optimizer.py sha256=-rjb6yhITS-hlGjSsmkrsz0QZ3-_wKRSmzlaOdVbx68 8145
psi4_step/psi4.py sha256=RAodP6Y_Jgq4VkGZbeHeGLfClg7gHoxEpOFOSgHTjfk 19732
psi4_step/psi4_metadata.py sha256=QcRxZixK5Sy6k68l_eZtar1kzetag9b8uZo9O2uV9rc 90749
psi4_step/psi4_parameters.py sha256=nQh3ZDH9R29f_fncjnHLeZUc1OyTV2Osmwf2MexX5rM 3605
psi4_step/psi4_step.py sha256=nFmA7He7KNZwjwjxhZUcXIqWht78T91CwwiU4ouXlDM 2874
psi4_step/thermochemistry.py sha256=tzuoLlTTjyqNpnz_Z7CgwemQZ6pENQPMde_9w3gPrvo 11922
psi4_step/thermochemistry_parameters.py sha256=y7MNE5a2gDqILwTcV7xKaepyfSdZKyORrm7PPPmT8XI 4545
psi4_step/thermochemistry_step.py sha256=K-mj4ZpWX4oBKQeQjg2961Kl1BVNp0yNDAZ-hH5yd1Q 3097
psi4_step/tk_accelerated_optimization.py sha256=meal-M2OAo0qwS5rgp5M4wr3rKnb0ub-Etd5rOiiJ7I 4984
psi4_step/tk_energy.py sha256=d5itSSRE-xIXKLZtzd24PH-CXgH5H3krz7whUjexeAE 12216
psi4_step/tk_initialization.py sha256=3tCCUqz17qLZb7XGpFBwbVBlTOlJpZflGDnQL2r7jxM 2406
psi4_step/tk_optimization.py sha256=af2V8Pwjs0LciFx69fYip1hDa2BOPOx4iW26wyMJdkU 4978
psi4_step/tk_psi4.py sha256=LI5ojiGRNYuUMK5q_P0L6wuJJpr6sZLG1qxv9lEJHEw 5912
psi4_step/tk_thermochemistry.py sha256=A1KK3diDszynvcsiD8kVgX1r3im9gokftJ7wJaxNsJo 5405
psi4_step/data/MOPAC_PM7_Hessian.flow sha256=9dsWgbHh7Cr_-Z1K24GlXQHXL26g0Bn3hj-WWOtEiT8 12556
psi4_step/data/MOPAC_PM7_SPE.flow sha256=O5xoNbI_-SFn1ul9YQWFsfeFdfuFNVTOUlEhP3DQR1w 11273
psi4_step/data/MOPAC_PM7_surrogate.flow sha256=la59-rW0krU2jjbnBuPJOX6F7SNj3p-a5JCmmiVYhsg 12933
psi4_step/data/configuration.txt sha256=L61wJ4aPWfOQMwdMVBxFS97yVGaVw-4F0EGD1jqQT4w 407
psi4_step/data/opt_log.out sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
psi4_step/data/properties.csv sha256=8LqmXKdEweyfhsSb8PZQsA1YWEE3iiy6o-iKAmHIWho 284
psi4_step/data/psi4.ini sha256=-fh1suHTxYBEVR4zjPooFmoo7NxU5Kv2MZT-fItoV0M 2500
psi4_step/data/references.bib sha256=GrR8pb4TTOzu4O1O8jTWZtiPxULbwrhZxqZVxXCOtWE 1624
psi4_step/data/seamm-psi4.yml sha256=-KJWTbqyFysvGdaanelRna-n41wtpVJBVEEDsURM3as 161
psi4_step-2024.3.17.dist-info/AUTHORS.rst sha256=HKy1QAUcENUPZZIAeLClJTLLQ0m438MWROo7bvLs41Q 126
psi4_step-2024.3.17.dist-info/LICENSE sha256=FomI2exRktC6jkNnnQAYCmb_4v-5uIqtussgEZOHH_E 1547
psi4_step-2024.3.17.dist-info/METADATA sha256=ISxWVv9SBGcq1DApAloRo3_Zuk7gTtTp4IdN7Y9StnE 7428
psi4_step-2024.3.17.dist-info/WHEEL sha256=DZajD4pwLWue70CAfc7YaxT1wLUciNBvN_TTcvXpltE 110
psi4_step-2024.3.17.dist-info/entry_points.txt sha256=RhRlbFO-jxOYXBWIg8p3kqEKOmH-zWrxWW3bDFfh8DQ 543
psi4_step-2024.3.17.dist-info/top_level.txt sha256=nbaHM-FfNttQMWLhnWf0I_2BuPUoXha8P-xKcq-Lb_8 10
psi4_step-2024.3.17.dist-info/zip-safe sha256=AbpHGcgLb-kRsJGnwFEktk7uzpZOCcBY74-YBdrKVGs 1
psi4_step-2024.3.17.dist-info/RECORD — —

top_level.txt

psi4_step

entry_points.txt

[console_scripts]
psi4-step-installer = psi4_step.__main__:run
[org.molssi.seamm]
Psi4 = psi4_step:Psi4Step
[org.molssi.seamm.psi4]
Energy = psi4_step:EnergyStep
Initialization = psi4_step:InitializationStep
Optimization = psi4_step:OptimizationStep
Thermochemistry = psi4_step:ThermochemistryStep
[org.molssi.seamm.psi4.tk]
Energy = psi4_step:EnergyStep
Initialization = psi4_step:InitializationStep
Optimization = psi4_step:OptimizationStep
Thermochemistry = psi4_step:ThermochemistryStep
[org.molssi.seamm.tk]
Psi4 = psi4_step:Psi4Step

zip-safe