All notable changes to this project will be documented in this file.
The format is based on Keep a Changelog.
- Reading files from FDMNES.
- XAS Viewer allows reading in a reference spectrum from the same file as a spectrum.
- XAS_Viewer better supports each spectrum having an "energy reference spectrum". This can be set on reading spectra, or afterwards. Recalibratng energies can propogate calibrations to spectra that share a reference.
- XAS Viewer better supports an "energy shift" for each spectrum -- this can be copied to other spectra or "undone" to go back to the original (as read-in) data.
- XAS Viewer: data can be deglitched while plotting in "k" space"
- XAS Viewer: "flattened" spectra can be used for linear analysis in more places.
- Example using Jupyter and Fe pre-edge peaks.
- XAS Viewer: the action of the "pin icon" for selecting points from a plot has now changed. Previously hitting the pin icon meant "use most recently clicked point on plot". Now, hitting the pin icon starts a timer which will look for mouse clicks after hitting the pin icon: a) if there are new mouse clicks on the plot, wait at least 3 seconds, and return the most recent position. b) if there are no mouse clicks after 15 seconds, return the most recent position (even before clicking on the pin)
- Reading columns names from one line header, and for files that announce as XDI but break XDI specs (say, by having >128 columns).
- Better handling of CIFs with partial occupancy when generating feff.inp.
- NLEG is set to 6 by default when generating feff.inp.
- By default, hydrogen atoms are removed when generating feff.inp (XAS Viewer and cif2feff)
- Athena project files with very long journals are better supported.
- Some permission problems for installation of Applicatons on MacOS have been avoided.
- "get current working directory" is now tested uniformly for permission errors.
- MapViewer: more robust and flexible search for tomographic rotation axis.
- Fix for spec/HDF5 files with broken "scan" link.
- XRF Display spectral fiitting: faster, better guesss for parameter scales, and show filled eigenvectors (wxmplot 0.9.49)
- MapViewer / XRF Display: much improved ADD ROIs, including pushing XRF ROIs added in XRF Display back to the list in Mapviewer.
- MapViewer: The order of ROIs added is now preserved, including for work arrays and Abundances from XRF analysis.
- Plugins are now completely removed
- 32-bit Windows is no longer supported: libraries and executables have been removed.
- Cromer-Libermann is more deprecated and hidden (but not completely gone, yet)
- [xas_viewer] add '-' operator in file reader
- bug in
larch.io.specfile_readerwith the upgrade tosilx==1.0.0(#332) - bug with loading deprecated
numpyfunctions (#335) - installation instructions in documentation (#333)
- deprecated plugins mechanism
- Read RIXS files from BM16 at ESRF.
- Option
--develinGetLarch.shto install from source. - xas_viewer
File->Save as
- Module
rixsdatamoved fromlarch.qtrixstolarch.io - Force UTF8 encoding in
read_ascii - xas_viewer
File->Saveoverwrites by default.- Better deglitching dialog, including viewing data as chi(E).
- Loading a Peak Model is now allowed at any time.
- Default Project filenames are taken from timestamp.
- Problem with yaml load in
GetLarch.sh - Problem in interpolation with nearly repeated x values
- Messages reporting progress when processing XRF Maps
- Reading Athena Project files with non-ASCII characters
- Larch's GUI applications on non-US Windows 10 machines.
- There was a serious bug (possibly since Larch 0.9.52) for using wxPython applications with Python>=3.8 and wxPython>=4.1.0.
- Fixes for turning CIF structures into Feff inputs and running Feff:
- more external CIF files from Crystallography Open Database and Materials Project can be converted to Feff.inp.
- external Feff.inp files can be loaded and run.
- the name of the folder created for any Feff calculation can be renamed before running Feff.
- Fixed a bug on the EXAFS / background subtraction panel on "copied groups" to ensure that processing parameters (kweight, rbkg, etc) are kept separate.
- the plot selection choice in the XAS normalization panel for "one group" and "selected groups" are no longer reset each time a data set is selected.
- A reference spectrum can now be set for any XAFS spectrum.
- For linear combination fitting, a single energy shift can be varied during the fit, shifting the unknown data to match the combination of a (presumably aligned) set of standards.
- For pre-edge peak fitting and Feff Path fitting, entries in the "fit history" can have user-specified labels which can be more meaningful than the default "Fit #1", "Fit #2", etc.
- testing is now done only with Github Actions, not with the appveyor service.
- XAS viewer
- fixed various bugs in Spec/BLISS files importer -- silx version 0.15.2 is now required.
- "GetLarch.sh" and "GetLarch.bat" scripts now use "miniforge", should provide faster downloads and installs.
- fixed (hopefully) random Text controls events on startup on Windows.
- several small improvement feffpath and feffit functions for better managing Path Parameters with lmfit
- XAS viewer
- Add GUI Browser for CIF Files from American Mineralogist Crystal Structure Database
- Code for converting CIF files to feff6/8 input files, GUI form to run Feff, organize results in users .larch/feff folder
- Feff Path Browser for import Feff.dat files from .larch/feff
- Feffit Tab added to XAS Viewer for (1 data set) Feff Fitting, with history of fits, saving of fit script.
- EXAFS Panel can show chi(q) data.
- XAS viewer
- support for ESRF BLISS HDF5 files
- XAS viewer
- Parameters saved in an Athena Project File are now correctly saved and read into XAS Viewer (thanks Tyler Valentine!)
- XAS viewer
- "Apply to all marked groups" feature for pre-edge peak fitting.
- import multiple scans from a Spec file.
- There are binary installers for Windows, MacOSX, and Linux.
- "GetLarch.sh" and "GetLarch.bat" scripts.