Changelog#

All notable changes to this project will be documented in this file. The format is based on Keep a Changelog, and this project tries its best to adhere to Semantic Versioning.

Unreleased#

Added#

  • Support for wider range of CIF atom type symbols, notably element symbol followed by oxidation number as found in CIF files recently pulled from ICSD (#245).

2025-06-02 - version 0.7.0#

Added#

  • Progressbar for SimulationGenerator.calculate_diffraction2d in (#233)

  • Added fast parameter to Simulation2D.get_diffraction_pattern which allows for sub pixel sampling of the diffraction pattern. This is useful for simulating an accurate diffraction pattern. (#235)

Fixed#

  • Fixed bug in masking logic for Simulation2D.polar_flatten in (#238)

  • Fixed a bug in 1D diffraction patterns for non-cubic lattices. (#238)

2024-10-11 - version 0.6.1#

Fixed#

  • Numpy 2.0.0 compatibility in (#228).

2024-06-06 - version 0.6.0#

Added#

  • Explicit support for Python 3.11.

  • pre-commit configuration file for code formatting.

  • Deprecation tools for deprecating functions, parameters, methods, and properties.

Changed#

  • Documentation theme from Furo to the PyData-Sphinx-Theme.

  • Ran black formatting to update the code style.

Deprecated#

  • get_hkl(), get_highest_hkl(), and get_equivalent_hkl() methods in the crystallography module. Please use the following corresponding methods in the ReciprocalLatticeVector class instead: from_highest_hkl(), from_min_dspacing(), and symmetrise().

Removed#

  • Removed support for Python 3.6 and Python 3.7, leaving 3.8 as the oldest supported version.

  • ReciprocalLatticePoint class; Use the ReciprocalLatticeVector class instead, which is an improved replacement.

  • StructureLibrary.from_crystal_systems() class method, which previously raised a NotImplementedError, but now will throw an AttributeError instead.

2023-05-22 - version 0.5.2#

Fixed#

  • Always use no-python mode to silence Numba deprecation warnings.

2023-01-25 - version 0.5.1#

Fixed#

  • ReciprocalLatticeVector.allowed rounds indices (hkl) internally to ensure correct selection of which vectors are allowed or not given a lattice centering. Integer indices are assumed.

Deprecated#

  • Support for Python 3.6 is deprecated and will be removed in v0.6.

2022-06-10 - version 0.5.0#

Added#

  • Extra parameters in diffraction pattern’s plot method for drawing miller index labels next to the diffraction spots.

  • Option to use None for scattering_params which ignores atomic scattering.

  • Python 3.10 support.

  • Class ReciprocalLatticeVector for handling generation, handling and plotting of vectors. This class replaces ReciprocalLatticePoint, which is deprecated.

Changed#

  • Minimal version of dependencies orix >= 0.9, numpy >= 1.17 and tqdm >= 4.9.

  • The Laue group representing the rotation list sampling of “hexagonal” from 6/m to 6/mmm.

  • Loosened the angle tolerance in DiffractionLibrary.get_library_entry() from 1e-5 to 1e-2.

Deprecated#

  • Class ReciprocalLatticePoint is deprecated and will be removed in v0.6. Use ReciprocalLatticeVector instead.

2021-04-16 - version 0.4.2#

Added#

  • Simulations now have a .get_as_mask() method (#154, #158)

  • Python 3.9 testing (#161)

Changed#

  • Simulations now use a fractional (rather than absolute) min_intensity (#161)

Fixed#

  • Precession simulations (#161)

2021-03-15 - version 0.4.1#

Changed#

  • get_grid_beam_directions default meshing changed to “spherified_cube_edge” from “spherified_cube_corner”

Fixed#

  • get_grid_beam_directions now behaves correctly for the triclinic and monoclinic cases

2021-01-11 - version 0.4.0#

Added#

  • API reference documentation via Read The Docs: https://diffsims.readthedocs.io/en/latest/

  • New module: sphere_mesh_generators

  • New module: detector_functions

  • New module: ring_pattern_utils

  • beam precession is now supported in simulating electron diffraction patterns

  • plot method for DiffractionSimulation

  • more shape factor functions have been added

  • This project now keeps a Changelog

Changed#

  • get_grid_beam_directions, now works based off of meshes

  • the arguments in the DiffractionGenerator constructor and the DiffractionLibraryGenerator.get_diffraction_library function have been shuffled so that the former captures arguments related to “the instrument/physics” while the latter captures arguments relevant to “the sample/material”.

  • CI is now provided by github actions

Removed#

  • Python 3.6 testing

Fixed#

  • ReciprocalLatticePoint handles having only one point/vector