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Published October 3, 2023 | Version 0.9.72
Software Open

xraypy/xraylarch: 0.9.72

Authors/Creators

  • 1. University of Chicago
  • 2. CNRS - OSUG - FAME CRG
  • 3. Lawrence University
  • 4. Stonybrook University
  • 5. ESRF
  • 6. Institut de physique du globe de Paris
  • 7. Brookhaven National Laboratory
  • 8. University of Duisburg-Essen
  • 9. Argonne National Laboratory
  • 10. Lawrence Berkeley Lab
  • 11. Northeastern University
  • 12. University of Limerick

Description

A few new features, and several bug fixes and improvements:

[Added or changed features]

  • XAS Viewer (a naming demonstrating that Matt is poor at naming things) has been renamed "Larix".
  • Structure information (from CIFs or data from the Materials Project) can now be converted to inputs for FDMNES. (PR #458). See the Jupyter Notebook example at https://github.com/xraypy/xraylarch/blob/master/examples/Jupyter/struct2xas_examples.ipynb. This should be viewed as ongoing work, but real progress has been made here, thanks to @beatrizfoschi @maurov @Ameyanagi @mretegan
  • Binary Installers have been updated for all platforms, and are now based on Python 3.11.5.
  • Significant improvements to Larch_XRD1D to read calibration files, integrate XRD images, display 1D XRD patterns, save XY outputs, and compare XRD patterns to crystal structures from the AMCSD database.
  • Improvements in handling Bliss data, especially from ESRF BM16.
  • Some improvements in Plotly plotting.
  • Several cleanups and purging of the legacy _larch argument for many python functions.
  • Some cleanups of XRF fitting results and generating XRF fitting scripts.
  • Feffit reports now use floating-point formatting with strings of length 10 (was 11, led to many 1-digit diffs in outputs).

[Bug Fixes, Code improvements]

  • fix for setting e0 with very badly formatted data.
  • layout tweaks for Larix/XAS Viewer, especially for Linux/Gtk3.
  • better checking of formula parsing for CIF formulas
  • more gracefully closing AMCSD sqlite, avoiding crashes.
  • more fixes to energy calibration.
  • better defaults for normalization parameters when reading in data.
  • several fixes in reading and working with Session Files and saved Feff calculations and Feffit results.
  • better detection of non-default values for kstep in EXAFS routines.
  • more uniform use of a single mkdir function.

Files

xraypy/xraylarch-0.9.72.zip

Files (78.5 MB)

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Additional details

Related works

Is supplement to
https://github.com/xraypy/xraylarch/tree/0.9.72 (URL)