Development Roadmap - xraypy/xraylarch GitHub Wiki

Larch Development Roadmap

Revising the public wiki for development topics. Newer notes first.

2025-March-28 Meetings

Larixite changes: refactored to allow saving a cluster or CIF structure (for FDMNES) separately.

For 2025.2.0: Read without Normalization, for FDMNES and Feff calculations.

For 2025.2.0: New Curve-fitting Panel. But also: can we move the pre-edge baseline out of the pre-edge page, and maybe allow "exclude range" more generally?

Discussed idea of user survey, and poster on Larix for XAFS conference.

2025-March-28 Shelly

Add X-ranges (E and K and R) for EXAFS Plots. Inherit energy choices?

EXAFS: Plotting Selected shows [u(E) + u0(E)], like it did not process correctly.

Allow plotting merged group with std dev

Merge group inheriting reference ??

Spline Eclamp1 too strong

2025-March-20, with Shelly

Auto-align/energy shift: select groups by name pattern auto-align many, make reports, apply a shift to each group toggle to auto-apply energy shift

2025-Feb-28 meeting notes

  1. Larix tasks related to pre-edge/normalization

    • add: plot multiple spectra with energy relative to E0 (#563) [partly done]
    • add: read in data as normalized data, do not re-do normalization
    • add: option to normalize by area, and an option to normalize by "max-min" (#531)

  2. Python/Larix Data Groups (#552)

    • create and use XASGroup that acts more object-like, with "xafs functions" knowing how to treat it (ie, check for XASGroup type, then check for the looser "first argument group")
    • XASGroup needs a MODE (trans, total fluor yield, partial/energy-dispersive fluorescence, HERFD, calculation, etc), settable at read time, or later. The pre-edge/normalization (and maybe other) "XAFS" functions may want to use this to modify defaults or methods used. Notably, the normalization method might depend on MODE.
    • Mode should be available to set on "read column file", but also sett-able from the Normalization page.

  3. Larix Group Browser:

    • consider making this a tree structure
    • explore options for a better wx Shell/Browser interface.

  4. Unzoom bugs:

    • for some dialogs ("rebin"?), unzoom and "unzoom all" seem weird or wrong or something. (#559)

  5. User survey:

    • construct and send a user survey about Larix and usage of Python/Larch. Aim for conference poster.

2025-March-13, meeting with S Kelly

  1. normalization panel: allow selecting a new group to NOT always update the plot to the individual group. (done).
  2. exafs panel: plot un-normalized mu + bkg
  3. copy group should go just below copied group
  4. mback normalization not plotting: copy group, select mback, then plot with the original (polynomial-only) group.

Both swap "plot one" and "plot selected"... allow