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Cp2kData

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0.7.2 Cp2kData-0.7.2-py3-none-any.whl

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Project: Cp2kData
Version: 0.7.2
Filename: Cp2kData-0.7.2-py3-none-any.whl
Download: [link]
Size: 52273
MD5: 6ed2b5efdcad1cc4702c0e820e3d6f46
SHA256: 1fe01357f8002bc3343d59fe9b11c8bf2dd165495c9a5d72e03c77fe1e80dc0b
Uploaded: 2024-12-14 12:17:24 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt · entry_points.txt

METADATA

Metadata-Version: 2.1
Name: Cp2kData
Version: 0.7.2
Summary: A Small Package to Postprocess Cp2k Output
Author-Email: Yong-Bin Zhuang <robinzhuang[at]outlook.com>
Maintainer-Email: Yong-Bin Zhuang <robinzhuang[at]outlook.com>
Project-Url: homepage, https://github.com/robinzyb/cp2kdata
Project-Url: repository, https://github.com/robinzyb/cp2kdata
License: GNU LESSER GENERAL PUBLIC LICENSE Version 3, 29 June 2007 Copyright (C) 2007 Free Software Foundation, Inc. <https://fsf.org/> Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. This version of the GNU Lesser General Public License incorporates the terms and conditions of version 3 of the GNU General Public License, supplemented by the additional permissions listed below. 0. Additional Definitions. As used herein, "this License" refers to version 3 of the GNU Lesser General Public License, and the "GNU GPL" refers to version 3 of the GNU General Public License. "The Library" refers to a covered work governed by this License, other than an Application or a Combined Work as defined below. An "Application" is any work that makes use of an interface provided by the Library, but which is not otherwise based on the Library. 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You may convey a covered work under sections 3 and 4 of this License without being bound by section 3 of the GNU GPL. 2. Conveying Modified Versions. If you modify a copy of the Library, and, in your modifications, a facility refers to a function or data to be supplied by an Application that uses the facility (other than as an argument passed when the facility is invoked), then you may convey a copy of the modified version: a) under this License, provided that you make a good faith effort to ensure that, in the event an Application does not supply the function or data, the facility still operates, and performs whatever part of its purpose remains meaningful, or b) under the GNU GPL, with none of the additional permissions of this License applicable to that copy. 3. Object Code Incorporating Material from Library Header Files. The object code form of an Application may incorporate material from a header file that is part of the Library. You may convey such object code under terms of your choice, provided that, if the incorporated material is not limited to numerical parameters, data structure layouts and accessors, or small macros, inline functions and templates (ten or fewer lines in length), you do both of the following: a) Give prominent notice with each copy of the object code that the Library is used in it and that the Library and its use are covered by this License. b) Accompany the object code with a copy of the GNU GPL and this license document. 4. Combined Works. 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Keywords: cp2k,cp2kdata
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: License :: OSI Approved :: GNU Library or Lesser General Public License (LGPL)
Requires-Python: >=3.8
Requires-Dist: numpy (>=1.21.6)
Requires-Dist: scipy (>=1.5.4)
Requires-Dist: matplotlib (>=3.3.2)
Requires-Dist: ase (>=3.20.1)
Requires-Dist: cp2k-input-tools
Requires-Dist: dpdata
Requires-Dist: click
Requires-Dist: regex
Requires-Dist: monty
Requires-Dist: pyyaml
Requires-Dist: pycp2k
Requires-Dist: asciichartpy
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 1365 characters]

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Cp2kData-0.7.2.dist-info/RECORD — —

top_level.txt

cp2kdata

entry_points.txt

[console_scripts]
cp2kdata = cp2kdata.cli.cmd:cli
[dpdata.plugins]
cp2kdata/e_f = cp2kdata.dpdata_plugin:CP2KEnergyForceFormat
cp2kdata/md = cp2kdata.dpdata_plugin:CP2KMDFormat