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Cp2kData

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0.7.1 Cp2kData-0.7.1-py3-none-any.whl

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Project: Cp2kData
Version: 0.7.1
Filename: Cp2kData-0.7.1-py3-none-any.whl
Download: [link]
Size: 51381
MD5: 614e9d3e9fc30859f403ba4a871142c9
SHA256: d294d25884fe3bc0f3c3df808436a8a5955766cb2f6b81017c268d496d9d4a61
Uploaded: 2024-08-26 12:03:10 +0000

dist-info

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

METADATA

Metadata-Version: 2.1
Name: Cp2kData
Version: 0.7.1
Summary: A Small Package to Postprocess Cp2k Output
Author-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. Defining a subclass of a class defined by the Library is deemed a mode of using an interface provided by the Library. A "Combined Work" is a work produced by combining or linking an Application with the Library. The particular version of the Library with which the Combined Work was made is also called the "Linked Version". The "Minimal Corresponding Source" for a Combined Work means the Corresponding Source for the Combined Work, excluding any source code for portions of the Combined Work that, considered in isolation, are based on the Application, and not on the Linked Version. The "Corresponding Application Code" for a Combined Work means the object code and/or source code for the Application, including any data and utility programs needed for reproducing the Combined Work from the Application, but excluding the System Libraries of the Combined Work. 1. Exception to Section 3 of the GNU GPL. 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: 1360 characters]

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Cp2kData-0.7.1.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