Changelog#

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Calendar Versioning.

Unreleased#

2026.0 - 2026-06-21#

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.

0.8.0 - 2024-09-26#

Changed#

  • Complete rewrite to use a more flexible and modular architecture.

Fixed#

  • Bugs and issues present in previous versions.

0.7.4 - 2023-03-30#

Fixed#

  • PyPI installation issue.

0.7.3 - 2019-06-26#

Fixed#

  • Various bug fixes.

0.7.2 - 2019-02-01#

Added#

  • XES calculations for 3d transition metals.

Changed#

  • Updated the bundled Quanty version in the package installers.

0.7.1 - 2018-10-07#

Added#

  • Ligand field calculations for the lanthanides and actinides.

  • MLCT term (in addition to the existing LMCT) for transition metals.

0.7.0 - 2018-09-26#

Added#

  • Dialog to display details about the results.

  • D3h symmetry.

Changed#

  • Package installers now contain the 2018 Autumn version of Quanty.

0.6.3 - 2018-06-11#

Added#

  • Restored the ligand-field term for Td symmetry.

Changed#

  • Improved the documentation.

  • Removed all loops from RIXS calculations.

0.6.2 - 2018-06-08#

Changed#

  • Package installers now contain the 2018 Summer version of Quanty.

  • Faster RIXS calculations.

0.6.1 - 2018-06-05#

Fixed#

  • Various bug fixes.

0.6.0 - 2018-06-03#

Added#

  • XPS calculations.

  • Automatic update checks.

Changed#

  • Updated the Quanty templates.

0.5.0 - 2018-03-26#

Added#

  • Legend on the plot canvas.

  • Preferences and about dialogs.

  • New set of icons.

  • Support for the first half of the 5f elements.

Changed#

  • Calculation labels are now editable.

  • Simplified the context menu for the results tab.

0.4.2 - 2018-02-02#

Fixed#

  • Various bug fixes.

0.4.0 - 2018-01-28#

Added#

  • Support for M4,5 (3d) XAS calculations for 4f elements.

  • Support for XMCD and X(M)LD calculations.

  • Support for polarization dependence.

  • Energy-dependent broadening for L2,3 (2p) and M4,5 (3d) edges.

Changed#

  • Spectra are now shifted by the experimental edge energy.

  • Updated core-hole lifetimes.

0.3.0 - 2017-10-10#

Added#

  • Support for L2,3 (2p) XAS, L2,3-M4,5 (2p3d), and L2,3-N4,5 (2p4d) RIXS calculations for 4f elements.

  • Support for L2,3 (2p) XAS calculations for 4d and 5d elements.

  • Support for K (1s) XAS calculations for C3v and Td symmetries, including 3d-4p hybridization for 3d elements.

  • Interactive Gaussian broadening for 1D and 2D spectra using FFT.

Changed#

  • The number of initial Hamiltonian states is now determined automatically.

  • Refactored the Quanty module.

0.2.0 - 2017-04-25#

Added#

  • Support for K-L2,3 (1s2p) and L2,3-M4,5 (2p3d) RIXS calculations.

  • Logging console displaying the output of the calculation.

  • Context menu for the calculations panel.

  • Calculations can now be serialized.

0.1.0 - 2016-08-21#

The first release of Crispy.

Added#

  • Support for the calculation of core-level spectra using Quanty, including:

    • K (1s), L1 (2s), L2,3 (2p), M1 (3s), M2,3 (3p) XAS for transition metals

    • Oh and D4h symmetries

    • Crystal field and ligand field models

  • Interactive plotting of the results.

  • Abstract list model and tree model to display/modify the input parameters.