CRYSTALpytools: A Python infrastructure for the Crystal code

CRYSTALpytools is an open source Python project available on GitHub that implements a user-friendly interface to the Crystal code for quantum-mechanical condensed matter simulations. CRYSTALpytools provides functionalities to: i) write and read Crystal input and output files for a range of calculati...

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Bibliographic Details

Published in:	Computer physics communications Vol. 292; p. 108853
Main Authors:	Camino, Bruno, Zhou, Huanyu, Ascrizzi, Eleonora, Boccuni, Alberto, Bodo, Filippo, Cossard, Alessandro, Mitoli, Davide, Ferrari, Anna Maria, Erba, Alessandro, Harrison, Nicholas M.
Format:	Journal Article
Language:	English
Published:	Elsevier B.V 01.11.2023
Subjects:	ASE Computational materials science workflows Crystal Jupyter Notebooks Pymatgen Python Jupyter Notebooks Computational materials science workflows ASE Pymatgen Crystal Python
ISSN:	0010-4655, 1879-2944
Online Access:	Get full text
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