/vasp

Material informatics related code.

Primary LanguageJupyter NotebookMIT LicenseMIT

VASP

I'm doing material informatics on my bachelor thesis, here is some code that I write related to VASP mostly, including parser for VASP output file, and machine learning analysis on jupyter notebooks.

Usage

Create a virtual environment and install required dependencies using $ pip install -r requirements.txt and you're good to go.

Parser Usage

Run $ python parser/cmd.py <structure name> on structure directory that contains OUTCAR from VASP calculation.

You'll have atom positions, magnetic moments, energies, and number of electrons on DATA file.

License

Licensed under The MIT License.