LAVA 1.0: A general-purpose python toolkit for calculation of material properties with LAMMPS and VASP

We introduce LAVA, a general-purpose python toolkit to provide user-friendly and high throughput calculations for material properties using both LAMMPS and VASP. It contains a set of classes as well as pre-processing and post-processing functions to prepare, execute and extract information from LAMM...

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Vydané v:	Computer physics communications Ročník 286; s. 108667
Hlavní autori:	Dang, Khanh, Chen, Jie, Rodgers, Brian, Fensin, Saryu
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States Elsevier B.V 01.05.2023 Elsevier
Predmet:	LAMMPS LAVA, LAMMPS, VASP Material properties MATERIALS SCIENCE MATHEMATICS AND COMPUTING Python wrapper VASP LAMMPS VASP Python wrapper Material properties
ISSN:	0010-4655, 1879-2944
On-line prístup:	Získať plný text
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