0.9.72
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.