NDLI: Ehanced GUI environment for Pymatgen in material science

Content Provider	IEEE Xplore Digital Library
Author	La Rue, M. Chi Shen Doizer, A. Beck, M.
Copyright Year	2014
Description	Author affiliation: Coll. of Eng., Univ. of Kentucky, Lexington, KY, USA (Doizer, A.; Beck, M.) \|\| Dept. of Comput. Sci., Kentucky State Univ., Frankfort, KY, USA (La Rue, M.; Chi Shen)
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.
Starting Page	1186
Ending Page	1190
File Size	690647
Page Count	5
File Format	PDF
ISBN	9781479932788
ISSN	23270594
e-ISBN	9781479932795
DOI	10.1109/ICSESS.2014.6933778
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	2014-06-27
Publisher Place	China
Access Restriction	Subscribed
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Three-dimensional displays Pymatgen Unified modeling language Tkinter(TK) — Python graphical user interface toolkit Genomics Materials Software Material Science Bioinformatics Middleware Graphical user interfaces
Content Type	Text
Resource Type	Article

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

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