atomate

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1.1.0 atomate-1.1.0-py3-none-any.whl

Wheel Details

Project: atomate
Version: 1.1.0
Filename: atomate-1.1.0-py3-none-any.whl
Download: [link]
Size: 277409
MD5: 6cc7783c311b7e026ab0f268f606c2e9
SHA256: 23eb13610e43047a017b59227dc571b6447156c8290fe8cb371603d380d465b0
Uploaded: 2023-08-25 22:07:34 +0000

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METADATA

Metadata-Version: 2.1
Name: atomate
Version: 1.1.0
Summary: atomate has implementations of FireWorks workflows for Materials Science
Author: Anubhav Jain, Kiran Mathew
Author-Email: anubhavster[at]gmail.com, kmathew[at]lbl.gov
Home-Page: https://github.com/hackingmaterials/atomate
License: modified BSD
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: Intended Audience :: System Administrators
Classifier: Intended Audience :: Information Technology
Classifier: Operating System :: OS Independent
Classifier: Topic :: Other/Nonlisted Topic
Classifier: Topic :: Scientific/Engineering
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Provides-Extra: complete
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Provides-Extra: phonons
Provides-Extra: plotting
Provides-Extra: qchem
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 1513 characters]

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atomate