CHANGELOG#

v1.0.0 (2026-03-17)#

Bug Fixes#

  • asf_database: Adjust filepaths and data loading for asf database (81b0925)

  • asf_database: Reduce database size and document code (6527361)

  • asf_viewer.py: Added cases for NEXAFS type checking, and continue conditions to avoid UI crashes (16f5c55)

  • asf_viewer.py: Added data treatment for refractive KK_Datatype option in the GUI, instead of crashing (4afbd99)

  • asp_complex: Ensured common kwargs propogated into asf conversions (45dc1f0)

  • common.py: Make density information more robust to modify (0366931)

  • common.py: Modify propogation and setting of internal variables (8f71b98)

  • db_models.asp_db_complex: Added an override for the asp_complex copy method, to copy the energies and coefficients to generate a new object instead of copying asp_im and asp_re components. This conforms to the asp_db_complex constructor for copying (2f25c45)

  • db_models.py: Add and fix scaling to db classes (f73128f)

  • db_models.py: Changed asp_db_extended constructor so that copy method is compatible withchecking of merge_domain (045ac2d)

  • db_models.py: Documentation and implementation changes (38fd657)

  • db_models.py: Fix copy for asf_db_extended (6d2eacd)

  • db_models.py: Fixed required kwargs bug for initialising energies & coefs for a polynomial class (bb70685)

  • gui: GUI updates and pyproject changes to numpydoc file checking (7f10a53)

  • kkcalc/models/: Changed models to properly reflect refractive naming convention for dispersion ($delta$) and absorption ($beta$) (d3c819c)

  • models: Fixed the order of a few error messages. Also some invalid constructor calling (023b578)

  • models/__init__.py: Add asp_db_abstract class to all map (9990171)

  • polynomials.py: Added fix to creating factors from a complex polynomial that had different coefficient lengths (4242790)

  • polynomials.py: Fixed bug in asp methods where properties_dict wasn’t propogating to new class (5949ddc)

  • polynomials.py: Remove target_energies bug (b8dbad5)

  • polynomials.py: Updated repr and str methods to better reflect debugging and naming object information, respectively (b81d46c)

  • polynomials.py,-factors.py: Propogate atomic_scattering properties (fd81bcb)

  • pyinst.yml: Modify wkflw to gen and upld exe (06ad149)

  • stoich.py: Added support for formula objects and dictionary objects to construct stiochiometry (b8cb7d6)

  • stoich.py: Dependency on periodictable updated iter method, no longer provides neutron mass as first element (f2fc6af)

  • stoich.py: Fixed inclusion of neutron element to ELEMENT table (bd4b05a)

  • stoichiometry: Corrected fractional addition and added additional methods between stochiometry objects (a5078be)

  • util.py: Let doc_copy work with @property decorators (49110da)

Build System#

  • deps: Update numpy requirement from ~=2.3.4 to ~=2.4.0 (5fcb699)

  • deps: Update scipy requirement from ~=1.16.2 to ~=1.17.1 (3647a79)

Documentation#

  • CHANGELOG.rst: Reset listed versions (25c94e6)

  • conf.py: Switch to using pydata-sphinx-theme (2d7ec44)

  • conf.py,-pyproject.toml: Add new configuration for sphinx build (6495ddb)

  • docs: Remove old doc files (f741969)

  • example_functions.ipynb: Added example functions for kk transform, will be worked into tests later (16db890)

  • examples,-kkcalc: Add missing docstrings (229e8d9)

  • factors.py,-conversions.py: Modified the NEXAFS labels to directly reference the photo absorption cross section (211c25a)

  • kk_transforms.py: Added doc changes, and a single extra warning for improve_accuracy functionality (a4f568f)

  • README.md: Added badge for successful/failing workflow usage (c582fe1)

  • README.md: Added shield.io CI mapping, and badges for numpydoc and black (44b4d33)

  • README.md: Updated docs to use dependency groups, moved gui doc image to static folder (ba7ccb5)

  • README.rst: Fix formatting (4284c1a)

  • README.rst: Fix invalid rst for PyPI (ffa1f6e)

  • README.rst: Update pre-commit badge to v2 branch (1f27d82)

  • stoich.py: Re-added GL08 comment for stoich constructor, until numpydoc is updated (34b23e8)

  • stoich.py: Signature changes for the PROPERTIES_DICT TypedDict, documentation changes and alias changes (185dd63)

Features#

  • __main__.py: Added a main entry point for GUI when using python load module (i.e. python -m kkcalc) (5401d52)

  • docs: Sphinx docs infrastructure (bdfe806)

  • factors.py: Added NEXAFS property and methods for asf_complex class (c6ab85a)

  • kkcalcmodels*: Added new methods for converting and evaluating refractive compnents / indexes (8cb4958)

  • polynomials.py: Added critical angle method to asp_complex (2879adb)

  • polynomials.py: Calculation of the attenuation length / penetration depth from the absorption coefficients (e5a0a72)

v0.8.4 (2024-06-19)#

  • Initial Release ported to Xraysoftmat from benajamin.