https://github.com/sametd/contcar_parser

CONTCAR parser
https://github.com/sametd/contcar_parser

Last synced: about 2 months ago
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CONTCAR parser

• Host: GitHub
• URL: https://github.com/sametd/contcar_parser
• Owner: sametd
• License: gpl-3.0
• Created: 2022-06-06T13:15:44.000Z (over 2 years ago)
• Default Branch: main
• Last Pushed: 2022-06-06T13:20:38.000Z (over 2 years ago)
• Last Synced: 2023-08-20T23:43:00.845Z (over 1 year ago)
• Language: Python
• Size: 16.6 KB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# CONTCAR parser for VASP

Don't use this for parsing POSCAR file as scaling and cartesian is not implemented. This is a very very simple class that can output CONTCAR to xyz, created for testing some tiny stuff, use with caution.  

It is very straight forward just supply the CONTCAR file location in the script.

Example output:

    $ python3 read_contcar.py

    AtomCount = 192  

    Symbols = ['La', 'Li', 'O', 'Zr']  

    Counts = [24, 56, 96, 16]  

    Cell =  

    [[13.021933 0. 0. ]  

    [ 0. 13.021933 0. ]  

    [ 0. 0. 13.021933]]