Wheelodex » Projects » Cp2kData

Cp2kData

View on PyPI — Reverse Dependencies (2)

0.6.9 Cp2kData-0.6.9-py3-none-any.whl

Wheel Details

Project: Cp2kData
Version: 0.6.9
Filename: Cp2kData-0.6.9-py3-none-any.whl
Download: [link]
Size: 48680
MD5: 217b5a5b6145cfa322764dad528ce5e4
SHA256: 9d0c3ffb4eee15435d6918c103eaf69a6072c88fcbab24cd0e771565744205f2
Uploaded: 2024-04-14 15:55:14 +0000

dist-info

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

METADATA

Metadata-Version: 2.1
Name: Cp2kData
Version: 0.6.9
Summary: A Small Package to Postprocess Cp2k Output
Author-Email: Yongbin 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. You may convey a Combined Work under terms of your choice that, taken together, effectively do not restrict modification of the portions of the Library contained in the Combined Work and reverse engineering for debugging such modifications, if you also do each of the following: a) Give prominent notice with each copy of the Combined Work that the Library is used in it and that the Library and its use are covered by this License. b) Accompany the Combined Work with a copy of the GNU GPL and this license document. c) For a Combined Work that displays copyright notices during execution, include the copyright notice for the Library among these notices, as well as a reference directing the user to the copies of the GNU GPL and this license document. d) Do one of the following: 0) Convey the Minimal Corresponding Source under the terms of this License, and the Corresponding Application Code in a form suitable for, and under terms that permit, the user to recombine or relink the Application with a modified version of the Linked Version to produce a modified Combined Work, in the manner specified by section 6 of the GNU GPL for conveying Corresponding Source. 1) Use a suitable shared library mechanism for linking with the Library. A suitable mechanism is one that (a) uses at run time a copy of the Library already present on the user's computer system, and (b) will operate properly with a modified version of the Library that is interface-compatible with the Linked Version. e) Provide Installation Information, but only if you would otherwise be required to provide such information under section 6 of the GNU GPL, and only to the extent that such information is necessary to install and execute a modified version of the Combined Work produced by recombining or relinking the Application with a modified version of the Linked Version. (If you use option 4d0, the Installation Information must accompany the Minimal Corresponding Source and Corresponding Application Code. If you use option 4d1, you must provide the Installation Information in the manner specified by section 6 of the GNU GPL for conveying Corresponding Source.) 5. Combined Libraries. You may place library facilities that are a work based on the Library side by side in a single library together with other library facilities that are not Applications and are not covered by this License, and convey such a combined library under terms of your choice, if you do both of the following: a) Accompany the combined library with a copy of the same work based on the Library, uncombined with any other library facilities, conveyed under the terms of this License. b) Give prominent notice with the combined library that part of it is a work based on the Library, and explaining where to find the accompanying uncombined form of the same work. 6. Revised Versions of the GNU Lesser General Public License. The Free Software Foundation may publish revised and/or new versions of the GNU Lesser General Public License from time to time. Such new versions will be similar in spirit to the present version, but may differ in detail to address new problems or concerns. Each version is given a distinguishing version number. If the Library as you received it specifies that a certain numbered version of the GNU Lesser General Public License "or any later version" applies to it, you have the option of following the terms and conditions either of that published version or of any later version published by the Free Software Foundation. If the Library as you received it does not specify a version number of the GNU Lesser General Public License, you may choose any version of the GNU Lesser General Public License ever published by the Free Software Foundation. If the Library as you received it specifies that a proxy can decide whether future versions of the GNU Lesser General Public License shall apply, that proxy's public statement of acceptance of any version is permanent authorization for you to choose that version for the Library.
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 (>=1.24.3)
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: 1289 characters]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.43.0)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
cp2kdata/__init__.py sha256=BQ7MIUAdrXgfTGrZGkOm_M6lZvNTW6M_w3kJLi_vPiU 119
cp2kdata/cell.py sha256=smjMgWMefMMS7UA5rKRsN_hlZmSWjHmQ2wgUP8NHaFo 3647
cp2kdata/dpdata_plugin.py sha256=SspHTOkLIOA8ram-_-QWy9tbD6kQMbBV6OGW_QmAJtg 9451
cp2kdata/output.py sha256=4beiVdr3pRnBGRQeeBqtwLV0LBvKDK17jpdGjYfbDXE 20624
cp2kdata/test_input.py sha256=PjqCw9kqJBf7pJDqdwxVSzhNNaCMp09pYr9uy-bEcHw 8448
cp2kdata/units.py sha256=aamdCW_fVeWN9j7vObei-SiKbmCvfNnAi_CZuP71WoU 845
cp2kdata/utils.py sha256=zqOv_pGHjInxD4jxv9YCGJzfUKat_tQx4nkk5qdiXgE 3564
cp2kdata/block_parser/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
cp2kdata/block_parser/atomic_kind.py sha256=4K1L2-fn1xFgV7PdYN7WhbmpOi1yjabjvmjBa5iABQk 919
cp2kdata/block_parser/cells.py sha256=i53jipmUjewsOD8H9Im-rX1zDKQPbB0XwYXQwPyx9Ls 4546
cp2kdata/block_parser/converge.py sha256=Gt5tVjFOQbh5wQuUUCreaFtCu4W4xXtSyB8xO9EaDI0 1074
cp2kdata/block_parser/coordinates.py sha256=T0_JJ8wNRYBwFoyjvfnKBMB6HWYXOMsVKcbo178pbFY 1140
cp2kdata/block_parser/dft_plus_u.py sha256=s_p-HXTZNOeQYeZJei2r9lrwM3PeLy-M_ayenm_10jo 1385
cp2kdata/block_parser/dipole.py sha256=y-H1XIqZq4sZz7SLVX8jKSldb71cX88Aj8nVYQK2JG8 1296
cp2kdata/block_parser/energies.py sha256=6D11w5GoKusWYvLrHKkn1x3WnATfZ_MXIK2o1IL4pQ4 456
cp2kdata/block_parser/errors_handle.py sha256=EzctXxvSAzRM_bm3ax_gTr6m1aJbFMp3GdyT7YnBgnQ 448
cp2kdata/block_parser/fep.py sha256=DsZ2wkrvi1Mu1GxFOqho9eEWK5inpyAPVg_yhXO2Crw 231
cp2kdata/block_parser/forces.py sha256=wwE97t0hR_5uDdPWBXuHe6lbubKACh0kqTYC7E5Zn1M 789
cp2kdata/block_parser/geo_opt.py sha256=P7unWn0osZHj6jGC5ga1-F0HxJsfowgoNbKnMNqJzOE 3196
cp2kdata/block_parser/header_info.py sha256=4vOYE805FyLIuZMRkHd-kGLC6-pg9Ea9IK_qCpj_SH4 3277
cp2kdata/block_parser/hirshfeld.py sha256=M4f4SMnGS4PtSn-zYx2vQOu_OBi2K3MC2cD-GL6FGqk 1201
cp2kdata/block_parser/md_xyz.py sha256=mx7x6W0u5o4KR07g0ukloGGeEm1-y5HnQSZuueDxxxc 3614
cp2kdata/block_parser/mulliken.py sha256=pdZXEV60q0Pxnu05d9_ZpXkbTNFTODJby6vM1fSRe0I 2409
cp2kdata/block_parser/stress.py sha256=fyEpb8zKn2X079eGs_hmzFYbYT6AFAShYPPpUQlEe3I 1494
cp2kdata/cli/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
cp2kdata/cli/cmd.py sha256=LjfO-Fp7JwnI9e9IxTEa35AQYVzS95lTQ3urKeOHMp0 5721
cp2kdata/cli/funcs.py sha256=mRug7h7FfbpeAHuO4RnQInGVQR4qGWacbobskun6EDQ 294
cp2kdata/cube/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
cp2kdata/cube/cube.py sha256=I0-nc5RHrQnxZL7HAKKGLwVaJ0cwZ6VNIFkOYnpw-JQ 16640
cp2kdata/matplotlibstyle/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
cp2kdata/matplotlibstyle/jcp.mplstyle sha256=_DTJAF8-8Ku02543nu4u3ThJ6UoilVNOg6L--scXsV8 617
cp2kdata/pdos/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
cp2kdata/pdos/pdos.py sha256=LfnoCTheqzWxQtTu0Lhax6DgqdVz1ltVsjDggBHW3zI 15645
cp2kdata/plots/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
cp2kdata/plots/fep_plot.py sha256=prtvsOYXjfOgZsst0P7m0OY3kOOG4_A_iSwKFrbIFtY 3448
cp2kdata/plots/geo_opt_plot.py sha256=8doTNzxrhzkAyTH_43hGE4hKk3kpXMnquGk3lyu_jjk 2918
cp2kdata/plots/test_plot.py sha256=2401_RsZcLeTaK7mWoBeWg9xtrRf0sOWYVr_dJR_xD8 13829
Cp2kData-0.6.9.dist-info/LICENSE sha256=46mU2C5kSwOnkqkw9XQAJlhBL2JAf1_uCD8lVcXyMRg 7652
Cp2kData-0.6.9.dist-info/METADATA sha256=EVgpPC6O48_UUHzWVS3sEm4CfA-eqgrJVUOxiVxKH3Y 11195
Cp2kData-0.6.9.dist-info/WHEEL sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ 92
Cp2kData-0.6.9.dist-info/entry_points.txt sha256=jgOsqh6ZUdJy7_hfmO1E83wJ67CeWz1MQfjjv8zBY1o 178
Cp2kData-0.6.9.dist-info/top_level.txt sha256=DZ-oMMZKf9SXoDqdiS_CZ9m6Gz8PBcQZQXuZZ9MNN78 9
Cp2kData-0.6.9.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