Changelog

v0.8.0 (2024-09-26)

  • A complete rewrite to use a more flexible and modular architecture.

  • Fixed all the bugs and issues that were present in the previous versions.

v0.7.4 (2023-03-30)

  • A bug-fixing release to address the PyPI installation issue

v0.7.3 (2019-06-26)

  • This is a bug fixing release.

v0.7.2 (2019-02-01)

  • Added XES calculations for 3d transition metals.

  • Updated the Quanty version in the package installers.

v0.7.1 (2018-10-07)

  • Added ligand field calculations for the lanthanides and actinides.

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

v0.7.0 (2018-09-26)

  • Added a dialog to display details about the results.

  • Added the D3h symmetry.

  • The package installers now contain the 2018 Autumn version of Quanty.

v0.6.3 (2018-06-11)

  • The documentation was improved.

  • Removed all loops from RIXS calculations.

  • Added back the ligand-field term for Td symmetry.

v0.6.2 (2018-06-08)

  • The package installers now contain the 2018 Summer version of Quanty.

  • Speedup of the RIXS calculations.

v0.6.1 (2018-06-05)

  • This is a bug fix release.

v0.6.0 (2018-06-03)

  • Added XPS calculations.

  • Updates are now automatically checked.

  • The Quanty templates have been updated.

v0.5.0 (2018-03-26)

  • Made the calculations labels editable.

  • Added legend on the plot canvas.

  • Added preferences and about dialogs.

  • Simplified context menu for the results tab.

  • Added a new set of icons.

  • Added support for the first half of the 5f elements.

v0.4.2 (2018-02-02)

  • This is a bug fix release.

v0.4.0 (2018-01-28)

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

  • Added support for XMCD and X(M)LD calculations.

  • Added support for polarization dependence.

  • Spectra are shifted by the experimental edge energy.

  • Updated core-hole lifetimes.

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

v0.3.0 (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.

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

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

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

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

  • The Quanty module was refactored.

v0.2.0 (2017-04-25)

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

  • Added a logging console displaying the output of the calculation.

  • Added context menu for the calculations panel.

  • The calculations can now be serialized.

v0.1.0 (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

  • Added interactive plotting of the results.

  • Added an abstract list model and tree model to display/modify the input parameters.