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auto-qchem

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1.3.5 auto_qchem-1.3.5-py3-none-any.whl

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Project: auto-qchem
Version: 1.3.5
Filename: auto_qchem-1.3.5-py3-none-any.whl
Download: [link]
Size: 53333
MD5: a51912efe5b45c323c5182592b36eb04
SHA256: 706a75f3d10e330f501cf9e14ccf287b3e97914122a5f6439b7907a72c23d22f
Uploaded: 2023-11-16 01:07:01 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt

METADATA

Metadata-Version: 2.1
Name: auto-qchem
Version: 1.3.5
Summary: auto-qchem
Author: Andrzej Zuranski, Benjamin Shields, Jason Wang, Winston Gee
Home-Page: https://github.com/doyle-lab-ucla/auto-qchem
License: GPL
Requires-Python: >=3.8
Requires-Dist: numpy (>=1.22)
Requires-Dist: pandas (>=1.3)
Requires-Dist: pyyaml (>=6.0)
Requires-Dist: scipy (>=1.7)
Requires-Dist: fabric (>=2.6)
Requires-Dist: paramiko (>=3.1)
Requires-Dist: pymongo (>=3.10)
Requires-Dist: appdirs (>=1.4)
Requires-Dist: ipywidgets (>=8.0)
Requires-Dist: py3Dmol (>=1.8)
Requires-Dist: jupyterlab (>=3.4)
Requires-Dist: notebook (>=6.4)
Requires-Dist: xlrd (>=2.0)
Requires-Dist: openpyxl (>=3.0)
Requires-Dist: rdkit
Requires-Dist: matplotlib (>=3.5)
License-File: LICENSE.md
[Description omitted; length: 46 characters]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.37.1)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

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autoqchem/db_functions.py sha256=4Tj8EdmsR3tmh48flxvR88WUvw35wiWAVaXPqJGnKC0 24645
autoqchem/descriptor_functions.py sha256=-2bBVQvaThDjkQNdUOkGeWM7idouisQU6SnxuXyxvV0 2587
autoqchem/draw_utils.py sha256=mKnLnH3EclvKGMeDJ7FXny-4Oq2j8XVg0JiN3Bap-jY 981
autoqchem/gaussian_input_generator.py sha256=68hod8d37aY23EjUyCzH8lKC8-MbREuXnGZZ69HsDC4 6445
autoqchem/gaussian_log_extractor.py sha256=YRJmQP7dsVJPJLD72ho6emZ00EjqPmM1oHA8sUj7pmc 19324
autoqchem/helper_classes.py sha256=A4hvCA3ejefdekJCY1sY3x2yl3ThLgIvQbiv1IlWAsM 5232
autoqchem/helper_functions.py sha256=F1sP-sfW0iBJSc_VqdX0J3kCfgoEb_4ACEZsfNCL918 4234
autoqchem/molecule.py sha256=NGI-bIQ-2kMOWb-aOouLvnGwpYuIfFOb1aclZKEBbVY 2700
autoqchem/openbabel_utils.py sha256=h4vXa8K07ANKZT1zZkXzAqergQVZIMW7giDtywQhHZg 2274
autoqchem/rdkit_utils.py sha256=dpzA9xXH0wfvOTfo-eoMNEJOPl1YdILNtka3iskvNKA 11508
autoqchem/sge_manager.py sha256=0gvOFuWYqAbvfuFxeDDYEZcmK8pmTQYwXejMvzSpuXg 28471
autoqchem/slurm_manager.py sha256=UnkV7H03HrwwLgbo2rVHDdahNQ1IdZcMoOhkhwHbZx0 26054
autoqchem/test.py sha256=ZaHgF2PRHCAhIPMWcW4mlJ4QJZdyn6PlClrBYU2UUgY 1374
auto_qchem-1.3.5.dist-info/LICENSE.md sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY 35149
auto_qchem-1.3.5.dist-info/METADATA sha256=NWcra0ZtNeGPAh2Yxx2HQmuEb2DU1xl3lNlNER0nbV8 796
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auto_qchem-1.3.5.dist-info/RECORD — —

top_level.txt

autoqchem