xraypy/xraylarch: 2024.12.0

Main changes:

• Saving Athena File from Larch/Larix now gives files that Athena can read
• CIF and XRD and CIF->Feff.inp conversion has been improved and migrated to the separate larixite project.

Bug fixes:

• make sure multi-column imports sets 'mu' array

• multiple improvements to reading data lines, including respecting allow_dates, allowing semicolon- or tab-delimited lines.kk

• avoid system bell on invalid floats for parameter widgets

• add R^2 to fit stats for pre-edge peak fitting

• add spline option for rebinning xafs (now set as default)

• fix bug when saving athena projects that prevented them to be read by athena.

• make athena project writing for consistency with Athena

• reorder pyFAI imports for Windows

• fix pre_edge docstring

• relax requirement for pymatgen for Py3.9

• using utilities from pyshortcuts where possibie

• xrd1d: fix core-dump on exit, add check for currrent CIF before calculating HKLs

• add larixite as dependency, use dbs and code from there

• using larixite as a separate repo for cif2feff and general CIF/XRD data

• use epicsscan to connect to ScanDB

• better retain datatype when reading column frame data

• fixes for Rixs reader

• fix saving feffit result chi in all spaces

• more dependency version updates, drop Python 3.8

• change license to MIT for consistency with other projects, update requirements

• update to BLISS/HDF5 files

• only set shell wx if LarchWxApp is imported, for whatever reaseon

• fix storing of port for larch_server

• Bug fix for using feff6l and feff8l

• update to Struct2xas v2407 (before refactoring)

• better mapping of unique xtal sites to feff input formatting tweaks

• better saving of chi(q) outputs

• feffit_panel: make sure FT params are used on data

• add support for XAFS pre-edge that is a constant value

• remove dups (and nans) when merging groups

• remove duplicate energies when reading athena projects

• some more fixes for CIF processing

• remove pycifrw from dependencies and github workflows

• github actions now use conda, no longer needing mamba