Changes between Version 63 and Version 64 of WikiStart


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Timestamp:
Oct 4, 2018 1:14:40 PM (3 years ago)
Author:
toby
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  • WikiStart

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    11= GSAS-II Home =
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    3   '''News''': ''The American Crystallographic Association has announced that Robert Von Dreele and Brian Toby will share the [http://www.amercrystalassn.org/content/pages/main-award-descriptions 2019 Trueblood Award] for their work on GSAS-II and other crystallographic software.''
     3  '''News''': ''The American Crystallographic Association has announced that Robert Von Dreele and Brian Toby will share the [http://www.amercrystalassn.org/content/pages/main-award-descriptions 2019 Trueblood Award] in part for their work on GSAS-II.''
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    6 GSAS-II is a unique open source Python project for determination of crystal structures and diffraction-based materials characterization for crystalline solids on all scales, from perovskites through proteins, using both powder and single-crystal diffraction and with both x-ray and neutron probes. Refinements can combine measurements from laboratory and  synchrotron x-rays as well as constant wavelength or time-of-flight[#TOF *] neutron sources. It provides structure solution and refinement as well as extensive visualization capabilities. For powder diffraction, GSAS-II also provides preliminary stages of data reduction and analysis, including area detector calibration and integration, pattern indexing, !LeBail and Pawley intensity extraction and peak fitting. Instrumental profile parameters can be fit to data from standards or derived from fundamental parameters; sample profile effects (crystallite size and microstrain) are treated independently from the instrument. When large numbers of patterns are measured with parametric changes in measurement settings, GSAS-II provides a novel capability to fit all patterns in a single sequential refinement with subsequent parametric fitting. GSAS-II also provides small-angle scattering and reflectometry fitting.
     6GSAS-II is a unique and comprehensive open source Python project for determination of crystal structures and diffraction-based materials characterization for crystalline solids on all scales, from perovskites through proteins, using both powder and single-crystal diffraction and with both x-ray and neutron probes. Refinements can combine measurements from laboratory and  synchrotron x-rays as well as constant wavelength or time-of-flight[#TOF *] neutron sources. It provides structure solution and refinement as well as extensive visualization capabilities.
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     8Many capabilities of GSAS-II are unique to GSAS-II or are only found in software with very limited scope. For magnetic scattering, all possible color subgroups can be derived and explored. With powder diffraction, GSAS-II supports all stages of data reduction and analysis, including area detector calibration and integration, pattern indexing, !LeBail and Pawley intensity extraction and peak fitting. Pair distribution functions can be computed from high-energy x-ray diffraction. Instrumental profile parameters can be fit to data from standards or derived from fundamental parameters; sample profile effects (crystallite size and microstrain) are treated independently from the instrument. When large numbers of patterns are measured with parametric changes in measurement settings, GSAS-II provides a novel capability to fit all patterns in a single sequential refinement with subsequent parametric fitting.
     9GSAS-II also provides small-angle scattering and reflectometry fitting and simulation of the effects of stacking faults.
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    811GSAS-II is made available for free use ([https://subversion.xray.aps.anl.gov/pyGSAS/trunk/license2013.txt see license]) with open access to