diffsims 0.4.0

diffsims is an open source library focussed on the simulation of diffraction patterns. This minor release adds a range of new features and makes some improvements to the clarity of the API. For a full list of changes please see the CHANGELOG. Please be aware that the code remains in active development and updating to this version may break existing pipelines.

Release Highlights

1 - Improvements to the kinematical simulation of patterns

Diffsims now supports simulating patterns with precession (#137) as well as a variety of shape factors (#137) - including the option for users to define their own. This release also adds both a route to easier plotting of simulations (#150) and a detector module to allow for noise to be included (#143).

2 - Enhancements to the library generation workflow

Generating diffraction libraries (most often used for template matching) has been improved in a number of ways. The API has been reorganised (#137) so that parameters appear in more natural places within a workflow. Diffsims now also provides spherical mesh generation (#130), which produces an efficient sampling of the rotational subspace.

diffsims 0.4.0-rc.3

diffsims is an open-source Python library for diffraction simulations. This release candidate exists/ed to aid the development of pyxem 0.13.0, it contains a plotting function not present in the previous rc

diffsims 0.4.0-rc.2

diffsims is an open-source Python library for diffraction simulations. This release candidate exists/ed to aid the development of pyxem 0.13.0

diffsims 0.3.0

diffsims is an open-source Python library for diffraction simulations. This minor release provides some new features and internal improvements. The code remains in active development and updating to this version may break existing code, despite our efforts to make it clear when diffsims changes in a "breaking" fashion. See the list of closed PR's and issues avaliable here for details.

Overview

A range of internal changes have been made that improve speed, accuracy and readability. These most notably effect the generation of rotation list (which now makes use of the package orix) and the organisation of "geometric" (as opposed to "atomic") kinematical spot pattern simulations.

Breaking changes

Almost all functionality that has been touched in this release may have changed incompatibly with the previous minor version.

New Features

• Kinematical scaling functions can now be specified by the user (#118)
• Simulation code that previously lived in pyxem has been migrated here (#101)
• A new class, ReciprocalLatticePoint for storing a crystal structure has been implemented (#111)

Improvements

• Rotation list grids have been substantially improved by making use of orix (#104 and #115)

Bugfixes

• Multiple bugfixes for ProfileSimulation and associated methods (#102 and #119)

Misc and Dev

• The credits now accurately reflect the contribution of @robtovey (#113)

diffsims 0.2.3

diffsims is an open-source Python library for diffraction simulations. This is a patch release of the code following directly on from v0.2.2

Breaking changes

• Spelling correction: streographic to stereographic (#76)

Bugfixes

• An internal error that led to some duplications in generated rotation lists has been fixed (#82)
• pip installation now installs dependencies for the entire code base (#83)

New Features

• StructureLibrary now has a .size attribute (#77)

diffsims 0.2.2

diffsims is an open-source Python library for diffraction simulations. This is a patch release of the code following a (second) mistake during the processes of uploading to PyPi. It is the final release in which the code is as in v0.2.0

diffsims 0.2.1

diffsims is an open-source Python library for diffraction simulations. This is a patch release of the code following a mistake during the processes of uploading to PyPi. It was promptly superceded by v0.2.2

diffsims 0.2.0

diffsims is an open-source Python library for diffraction simulations. This is a minor release of the code following directly on from v0.1.5 - a full list of the associated develops can be found at:
https://github.com/pyxem/diffsims/milestone/1?closed=1

Breaking Changes

• StructureLibraryGenerator has been removed, use the methods of StructureLibrary instead (#60)
• simulate_rotated_structure has been removed, use the rotation argument of .calculate_ed_data()(#61)

New Features

• A FFT diffraction simulator has been added c/o Rob Tovey (#33)
• Rotation list generation for some common use cases has been provided (#47)
• Streographic rotation_list generation has been refined (#55)
• ZAP maps can now be created (#62)

Minor Changes

• Small speed up for internal function get_points_in_sphere (#37)
• A progress bar has been added to the method .get_vector_library (#45)
• Assorted internal improvements to CI and testing (#40, #41, #48)

diffsims 0.1.5

diffsims 0.1.5 is an open-source Python library for diffraction simulations. This is a patch release that makes minor improvements to the code structure.

New Features

• A new method get_diffraction_pattern() was added to the DiffractionSimulation class to return a numpy array that may be readily plotted.

Generic Code Improvements

• a typo misspelling orthorhombic was corrected
• code for generating a look up table of reciprocal lattice vectors was refactored for readability
• package info was tidied up and corrected.

diffsims 0.1.4

diffsims 0.1.4 is an open-source Python library for diffraction simulations.

This is a patch release to update the readme and fix an issue with appveyor.