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

• Explicit support for Python 3.11.

• Added Pre-Commit for code formatting.

Changed

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

• Ran black formatting to update the code style.

Deprecated

Removed

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

Fixed

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