========= 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. .. _Unreleased: https://github.com/mretegan/crispy/compare/v2026.0...HEAD .. _2026.0: https://github.com/mretegan/crispy/compare/v0.8.0...v2026.0 .. _0.8.0: https://github.com/mretegan/crispy/compare/v0.7.4...v0.8.0 .. _0.7.4: https://github.com/mretegan/crispy/compare/v0.7.3...v0.7.4 .. _0.7.3: https://github.com/mretegan/crispy/compare/v0.7.2...v0.7.3 .. _0.7.2: https://github.com/mretegan/crispy/compare/v0.7.1...v0.7.2 .. _0.7.1: https://github.com/mretegan/crispy/compare/v0.7.0...v0.7.1 .. _0.7.0: https://github.com/mretegan/crispy/compare/v0.6.3...v0.7.0 .. _0.6.3: https://github.com/mretegan/crispy/compare/v0.6.2...v0.6.3 .. _0.6.2: https://github.com/mretegan/crispy/compare/v0.6.1...v0.6.2 .. _0.6.1: https://github.com/mretegan/crispy/compare/v0.6.0...v0.6.1 .. _0.6.0: https://github.com/mretegan/crispy/compare/v0.5.0...v0.6.0 .. _0.5.0: https://github.com/mretegan/crispy/compare/v0.4.2...v0.5.0 .. _0.4.2: https://github.com/mretegan/crispy/compare/v0.4.0...v0.4.2 .. _0.4.0: https://github.com/mretegan/crispy/compare/v0.3.0...v0.4.0 .. _0.3.0: https://github.com/mretegan/crispy/compare/v0.2.0...v0.3.0 .. _0.2.0: https://github.com/mretegan/crispy/compare/v0.1.0...v0.2.0 .. _0.1.0: https://github.com/mretegan/crispy/releases/tag/v0.1.0