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What's new in GSAS-II

Published online by Cambridge University Press:  20 October 2014

Brian H. Toby
Affiliation:
Advanced Photon Source, Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, Illinois 60439-4814
Robert B. Von Dreele
Affiliation:
Advanced Photon Source, Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, Illinois 60439-4814
Corresponding
E-mail address:

Abstract

The General Structure and Analysis Software II (GSAS-II) package is an all-new crystallographic analysis package written to replace and extend the capabilities of the universal and widely used GSAS and EXPGUI packages. GSAS-II was described in a 2013 article, but considerable work has been completed since then. This paper describes the advances, which include: rigid body fitting and structure solution modules; improved treatment for parametric refinements and equation of state fitting; and small-angle scattering data reduction and analysis. GSAS-II offers versatile and extensible modules for import and export of data and results. Capabilities are provided for users to select any version of the code. Code documentation has reached 150 pages and 17 web-tutorials are offered.

Type
Technical Articles
Copyright
Copyright © International Centre for Diffraction Data 2014 

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References

Berman, H. M., Westbrook, J., Feng, Z., Gilliland, G., Bhat, T. N., Weissig, H., Shindyalov, I. N., and Bourne, P. E. (2000). “The protein data bank,” Nucleic Acids Res. 28, 235242.CrossRefGoogle ScholarPubMed
Bhat, T. N. (1988). “Calculation of an OMIT map,” J. Appl. Crystallogr. 21, 279281.CrossRefGoogle Scholar
Brandl, G. (2010). Sphinx: python documentation generator. Available at sphinx-doc.org.Google Scholar
Brown, I. D., and McMahon, B. (2002). “CIF: the computer language of crystallography,” Acta Crystallogr. B 58, 317.CrossRefGoogle ScholarPubMed
Campbell, B. J., Stokes, H. T., Tanner, D. E., and Hatch, D. M. (2006). “ISODISPLACE: a web-based tool for exploring structural distortions,” J. Appl. Crystallogr. 39, 607614.CrossRefGoogle Scholar
David, W. I. F., Shankland, K., van de Streek, J., Pidcock, E., Motherwell, W. D. S., and Cole, J. C. (2006). “DASH: a program for crystal structure determination from powder diffraction data,” J. Appl. Crystallogr. 39, 910915.CrossRefGoogle Scholar
Dmowski, W., Toby, B. H., Egami, T., Subramanian, M. A., Gopalakrishnan, J., and Sleight, A. W. (1988). “Short-range ordering due to displacements of thallium and oxygen atoms in superconducting Tl2Ba2CaCu2O8 observed by pulsed-neutron scattering,” Phys. Rev. Lett. 61, 26082611.Google ScholarPubMed
Emsley, P., Lohkamp, B., Scott, W. G., and Cowtan, K. (2010). “Features and development of Coot,” Acta Crystallogr. D 66, 486501.Google Scholar
Favre-Nicolin, V., and Cerny, R. (2002). “FOX, ‘free objects for crystallography’: a modular approach to ab initio structure determination from powder diffraction,” J. Appl. Crystallogr. 35, 734743.CrossRefGoogle Scholar
Hall, S. R., Allen, F. H., and Brown, I. D. (1991). “The crystallographic information file (CIF): a new standard archive file for crystallography,” Acta Crystallogr. A 47, 655.CrossRefGoogle Scholar
Ilavsky, J., and Jemian, P. R. (2009). “Irena: tool suite for modeling and analysis of small-angle scattering,” J. Appl. Crystallogr. 42, 347353.CrossRefGoogle Scholar
Larson, A. C., and Von Dreele, R. B. (2004). Report LAUR 86-748. Los Alamos National Laboratory.Google Scholar
Pawley, G. S. (1981). “Unit-cell refinement from powder diffraction scans,” J. Appl. Crystallogr. 14, 357361.CrossRefGoogle Scholar
Pilato, C. M., Collins-Sussman, B., and Fitzpatrick, B. W. (2008). Version Control with Subversion (O'Reilly Media, Inc., Sebastopol, CA).Google Scholar
Rietveld, H. M. (1969). “A profile refinement method for nuclear and magnetic structures,” J. Appl. Crystallogr. 2, 6571.CrossRefGoogle Scholar
Stephens, P. W., and Huq, A. (2002). “PSSP: an open source powder structure solution program for direct space simulated annealing,” Trans. Am. Crystallogr. Assoc. 37, 125142.Google Scholar
Toby, B. H. (2001). “EXPGUI, a graphical user interface for GSAS,” J. Appl. Crystallogr. 34, 210213.CrossRefGoogle Scholar
Toby, B. H., and Von Dreele, R. B. (2007). Report from the GSAS-II Workshop: 10–11 May 2007, IUCr Computational Commission Newsletter, edited by Cranswick, L..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, 544549.CrossRefGoogle Scholar
Von Dreele, R. B. (in press). “Small angle scattering data analysis in GSAS-II,” J. Appl. Crystallogr.Google Scholar
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