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@newville newville released this 22 Mar 03:39
· 354 commits to master since this release
0.9.75
537aeae

General

  • using miniforge3 and mamba as "normal" installer.
  • bash installer properly installs "xraylarch[larix]".
  • 1D XRD viewer can use, set, unset mask when reading XRD TIFF images.
  • cleanup "plugins", "modules", other out-dated code.
  • work towards "XasDataSource" to generalize the API for reading XAS data.
  • better reading of ESRF Bliss data.

Jupyter Notebook examples:

  • better handling of plotting with plotly_xafsplots now having many more working functions
  • add example of plotting XAFS data with wxPython/wxmplot/larch plotting calls
  • add Feffit example with Jupyter and plotly.
  • update repr_html for Larch group to better display in Jupyter.
  • update ReadAthena example.
  • add example of reading data and writing Athena Projet files.
  • add PCA exmple.
  • add example to read Larix Session

XAFS processing improvements:

  • improve removing of duplicate energies
  • more careful setting of smoothing to fine E0.
  • E0 and edge are guessed earlier in the "data installation" phase.
  • better remember element/edge from configuration.
  • use interpolated univariate spline for cubic spline in interp()
  • speed up autobk, delay and separate calculation of delta_chi
  • feffit will call autobk_delta_chi() if needed when initializing feffit dataset
  • add refine_bkg option to feffit_dataset to allow refining background during fit
  • update feffit examples
  • add feffit_conf_maps() for making confidence/parameter ellipse maps.
  • tweaks to feffit report.
  • updates for using lmfit's conf_interval2d()
  • continued migration from larch ParameterGroup to lmfit Parameters object.
  • hash dataset, use in Path parameter names to make finding expressions more robust
  • CIF to Feff: allow seeding RNG to make results with partial occupancy reproducible.
  • fixes for use of deprecated scikit-learn function arguments.

Larix Bug Fixes:

  • improvements in save/restore of Larix sessions.
  • better(?) showing of selection on checkbox select of file.
  • more consistent button labels
  • deglitching dialog fixes, and now show points that will be removed.
  • column_file_reader: add plot selected columns to multicolumn selected on columnfile importer
  • normalization_panel: correctly force 'norm' for plots.
  • normalization_panel: "auto" normalization polynomial now sets and shows its automated choice.
  • normalization_panel: improvements to using "last arguments" used to call XAFS functions to set normalization config
  • exafs_panel: fix error with "Copy to Selected"
  • exafs_panel: fix error with processing all groups on Select All.
  • exafs_panel: add "name and save these plotting options"
  • exafs_panel: plot bkg(E) can now show location of E_k0.
  • feffit_panel: avoid very slow loading.
  • feffit_panel: add warning when rmin goes below rbkg
  • feffit_panel: allow specifyitng kweight used for plots.
  • feffit_panel: add refine background checkbox, allow plotting of bkg-refined data.
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