Ehanced GUI environment for Pymatgen in material science

Megan La Rue, Chi Shen, Alan Doizer, Mathew Beck

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

1 Scopus citations

Abstract

A graphical user interface has been developed for the Pymatgen middleware which powers The Materials Project. The GUI exploits a subset of the many features Pymatgen has to offer and allows scientists to have easy access to Pymatgen. This interface is also meant to serve as a foundation for future developers to create custom interfaces for their own material computation research software that is supported by Pymatgen. Some key features in this regard include graphical display capabilities for computational data. An example of this in the current configuration is the ability to plot the X-Ray Absorption near Edge Spectroscopy (XANES) cross section from a FEFF9 XMU.dat output file. Other key features include being able to visualize a 3D crystal structure, plotting an LDOS from FEFF9 LDOS00.dat file, being able to display a structure from of your own creation or retrieve and display a structure from the Lawrence Berkeley National Lab Materials Project database, create a feff.inp file from a displayed structure, and being able to parse through the VASP run files that are typically arranged in a one level deep directory tree. My graphical user interface for Pymatgen is accessible to run online and download on www.Materialshub.org.

Original languageEnglish
Title of host publicationProceedings of the IEEE International Conference on Software Engineering and Service Sciences, ICSESS
EditorsM. Surendra Prasad Babu, Li Wenzheng, Eric Tsui
Pages1186-1190
Number of pages5
ISBN (Electronic)9781479932788
DOIs
StatePublished - Oct 21 2014
Event2014 5th IEEE International Conference on Software Engineering and Service Science, ICSESS 2014 - Beijing, China
Duration: Jun 27 2014Jun 29 2014

Publication series

NameProceedings of the IEEE International Conference on Software Engineering and Service Sciences, ICSESS
ISSN (Print)2327-0586
ISSN (Electronic)2327-0594

Conference

Conference2014 5th IEEE International Conference on Software Engineering and Service Science, ICSESS 2014
Country/TerritoryChina
CityBeijing
Period6/27/146/29/14

Bibliographical note

Publisher Copyright:
© 2014 IEEE.

Keywords

  • Material Science
  • Middleware
  • Pymatgen
  • Tkinter(TK) - Python graphical user interface toolkit

ASJC Scopus subject areas

  • Software

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