mretegan/crispy: v2026.0

This is a major release - the first since 0.8.0 (September 2024) and the largest update so far. It adds several new spectroscopy calculations, redesigns the user interface, introduces HDF5 save and load of the results, adds a parameter scan tool, and brings many fixes and improvements.

Added

• New calculations:
  • XPS for the M4,5 (3d) and N4,5 (4d) edges of the 4d and 5d transition metals, with the corresponding XAS edges.
  • XES with a relaxed intermediate state for the Kα (1s2p) and Kβ (1s3p) edges.
  • 3d4f RIXS for the lanthanides and 3d5f RIXS for the actinides.
  • Isotropic RIXS, with an Analyze Polarization option that resolves or averages the outgoing polarization.
• New crystal-field symmetries: D3d for the transition metals, and the full set (D4h, Td, C3v, D3h, D3d) for the lanthanides and actinides.
• Support for berkelium (Bk) and californium (Cf).
• Parameter scan widget for stepping one or more parameters over a range.
• Save and load calculations, results and external data as HDF5 files.
• Default scattering geometry for RIXS calculations.
• Hamiltonian tab in the details dialog.
• Configuration-average energy difference between the dipole and quadrupole channels of the p-d hybridization.
• cowan-parameters command-line entry point.

Changed

• Migrated the interface from PyQt to PySide6.
• Overhauled the user interface and replaced the SVG icons with qtawesome.
• Reworked the p-d hybridization to compute its parameters with the Cowan programs, limited to the 3d transition metals.
• Polarization is now a single vector, projected onto the plane perpendicular to the wave vector.
• Running calculations can now be stopped.
• More parameters are preserved when changing the setup.
• Check for new releases against the PyPI JSON API.
• Overhauled the build and packaging pipeline; require Python 3.10 or newer.
• Adopted CalVer for the version scheme.
• Added a pytest suite and adopted ruff for linting and formatting.

Fixed

• Infinite recursion when plotting interdependent results.
• Crash after an unsuccessful calculation.
• Reading and writing of settings.
• Placement of the calculation progress dialog.