Hostname: page-component-8448b6f56d-mp689 Total loading time: 0 Render date: 2024-04-24T00:43:15.846Z Has data issue: false hasContentIssue false
  • English
  • Français

Materials for learning use of GSAS-II

Published online by Cambridge University Press:  11 July 2019

K. M. Ginell Open the ORCID record for K. M. Ginell [Opens in a new window] ,
C. Horn ,
R. B. Von Dreele  and
B. H. Toby Open the ORCID record for B. H. Toby [Opens in a new window]
K. M. Ginell
Affiliation:
Advanced Photon Source, Argonne National Laboratory, Lemont, Illinois 60439 Vassar College, Poughkeepsie, New York 12604
C. Horn
Affiliation:
Advanced Photon Source, Argonne National Laboratory, Lemont, Illinois 60439 Washington University, St. Louis, Missouri 63130
R. B. Von Dreele
Affiliation:
Advanced Photon Source, Argonne National Laboratory, Lemont, Illinois 60439
B. H. Toby*
Affiliation:
Advanced Photon Source, Argonne National Laboratory, Lemont, Illinois 60439
*
a)Author to whom correspondence should be addressed. Electronic mail: toby@anl.gov
Get access Rights & Permissions [Opens in a new window]

Abstract

The General Structure Analysis System (GSAS-II) package provides materials and crystallographic analysis for all types of diffraction data. It was initially made available with very limited capabilities, but over much of the last decade the features have been expanded, so that GSAS-II is now a comprehensive tool for nearly all types of structural and materials characterization studies. The need to provide materials to teach use of GSAS-II, while the software has been undergoing constant revision and expansion, has required new approaches for documentation. This has included providing tutorials, as each major new capability has been added, and context-sensitive help for each section of the program. Comments in the code are also expanded into a software reference guide. Most recently, video versions of more than half of the tutorials were created and others were provided with animated graphics. All GSAS-II documentation is web-based.

Keywords

powder diffractioncrystallographyneutron diffractionsynchrotron diffractionmaterials characterizationsoftware documentationPython
Type
Crystallography Education Article
Information
Powder Diffraction , Volume 34 , Issue 2 , June 2019 , pp. 184 - 188
Copyright
Copyright © UChicago Argonne, LLC 2019 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Footnotes

The submitted manuscript has been created by UChicago Argonne, LLC as Operator of Argonne National Laboratory (“Argonne”) under Contract No. DE-AC02-06CH11357 with the US Department of Energy. The US Government retains for itself, and others acting on its behalf, a paid-up, non-exclusive, irrevocable worldwide license in said article to reproduce, prepare derivative works, distribute copies to the public, and perform publicly and display publicly, by or on behalf of the Government. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan.

References

Hester, J. (2006). “A validating CIF parser: PyCIFRW,” J. Appl. Crystallogr. 39, 621–625.Google Scholar
Kousha, K., Thelwall, M., and Abdoli, M. (2012). “The role of online videos in research communication: a content analysis of YouTube videos cited in academic publications,” J. Am. Soc. Inf. Sci. Technol. 63, 1710–1727.Google Scholar
Lake, C. H. and Toby, B. H. (2011). “Recent developments targeting new and experienced users in EXPGUI, an open source Rietveld analysis interface,” Z. Kristallog. 226, 892–897.Google Scholar
Larson, A. C. and Von Dreele, R. B. (2004). Report LAUR 86-748. Los Alamos National Laboratory.Google Scholar
O'Donnell, J. H., Dreele, R. B. V., Chan, M. K. Y., and Toby, B. H. (2018). “A scripting interface for GSAS-II,” J. Appl. Crystallogr. 51, 1244–1250.Google Scholar
Pasquali, M. (2007). “Video in science. Protocol videos: the implications for research and society,” EEMBO Rep. 8, 712–716.Google Scholar
Perez-Mato, J. M., Gallego, S. V., Elcoro, L., Tasci, E., and Aroyo, M. I. (2016). “Symmetry conditions for type II multiferroicity in commensurate magnetic structures,” J. Phys.: Condens. Matter 28, 286001.Google Scholar
Toby, B. H. (2001). “EXPGUI, a graphical user interface for GSAS,” J. Appl. Crystallogr. 34, 210.Google Scholar
Toby, B. H. (2005). International tables for crystallography, in Volume G: Definition and Exchange of Crystallographic Information, edited by Hall, S. R. and McMahon, B. (Springer, Dordrecht), pp. 258–269.Google Scholar
Toby, B. H. (2007). “A new approach for instruction in powder crystallography,” Powder Diffr. 22, 83–84.Google Scholar
Toby, B. H. (2010). “Observations on online educational materials for powder diffraction crystallography software,” J. Appl. Crystallogr. 43, 1271–1275.Google Scholar
Toby, B. H. and Von Dreele, R. B. (2013). “GSAS-II: the genesis of a modern open-source all-purpose crystallography software package,” J. Appl. Crystallogr. 46, 544–549.Google Scholar
Von Dreele, R. B. (2014). “Small angle scattering data analysis in GSAS-II,” J. Appl. Crystallogr. 47, 1784–1789.Google Scholar