Journal of Applied Crystallography· 2013Q1
<i>GSAS-II</i>: the genesis of a modern open-source all purpose crystallography software package
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- 2013year
Short summary
GSAS-II is a new, open-source crystallography software package designed for comprehensive data reduction, structure solution, and refinement using various diffraction data types and sources. It aims to replace existing GSAS and EXPGUI packages.
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Key points
- GSAS-II is an open-source, general-purpose crystallography software.
- It supports single-crystal and powder diffraction data from X-ray and neutron sources.
- The software is written in Python, leveraging NumPy and SciPy for computational speed.
- It aims to integrate and replace existing crystallography software like GSAS and EXPGUI.
- GSAS-II offers integrated graphics for user interface and data interpretation.
AI-generated from the title and abstract; the full text is not read.
Abstract
The newly developed GSAS-II software is a general purpose package for data reduction, structure solution and structure refinement that can be used with both single-crystal and powder diffraction data from both neutron and X-ray sources, including laboratory and synchrotron sources, collected on both two- and one-dimensional detectors. It is intended that GSAS-II will eventually replace both the GSAS and the EXPGUI packages, as well as many other utilities. GSAS-II is open source and is written largely in object-oriented Python but offers speeds comparable to compiled code because of its reliance on the Python NumPy and SciPy packages for computation. It runs on all common computer platforms and offers highly integrated graphics, both for a user interface and for interpretation of parameters. The package can be applied to all stages of crystallographic analysis for constant-wavelength X-ray and neutron data. Plans for considerable additional development are discussed.
The authors' abstract, as published at the source. Journal of Applied Crystallography, 2013 · DOI ↗
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Field: Materials Chemistry
Materials ChemistryMaterials Science