diffsims - v0.6.1

diffsims 0.6.1 is a patch release of diffsims, an open source Python library focussed on the simulation of diffraction patterns.

See below, the changelog or the GitHub changelog for all updates from the previous release.

Fixed

Numpy 2.0.0 compatibility in (#228).

- Python
Published by CSSFrancis over 1 year ago

diffsims - diffsims v0.6.0

diffsims 0.6.0 is a minor release of diffsims, an open source Python library focussed on the simulation of diffraction patterns.

See below, the changelog or the GitHub changelog for all updates from the previous release.

Added

Explicit support for Python 3.11.
pre-commit for code formatting.
Deprecation tools for deprecating functions, parameters, methods, and properties.

Changed

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

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

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.

- Python
Published by hakonanes over 1 year ago

diffsims - diffsims v0.6rc1

diffsims 0.6rc1 is a minor release of diffsims, an open source Python library focussed on the simulation of diffraction patterns.

See below, the changelog or the GitHub changelog for all updates from the previous release.

Added

Explicit support for Python 3.11.
pre-commit for code formatting.
Deprecation tools for deprecating functions, parameters, methods, and properties.

Changed

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

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

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.

- Python
Published by hakonanes almost 2 years ago

diffsims - diffsims 0.5.2

diffsims 0.5.2 is a patch release of diffsims, an open source Python library focussed on the simulation of diffraction patterns.

See below, the changelog or the GitHub changelog for all updates from the previous release.

Fixed

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

- Python
Published by hakonanes almost 3 years ago

diffsims - diffsims 0.5.1

diffsims 0.5.1 is a patch release of diffsims, an open source Python library focussed on the simulation of diffraction patterns.

This release fixes a bug in calculation of allowed ReciprocalLatticeVector and deprecates support for Python 3.6.

See below, the changelog or the GitHub changelog for all updates from the previous release.

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.

- Python
Published by hakonanes about 3 years ago

diffsims - diffsims 0.5.0

diffsims 0.5.0 is a minor release of diffsims, an open source Python library focussed on the simulation of diffraction patterns.

This release adds and changes a few things from the previous release, one of them a big change: * A new class ReciprocalLatticeVector for generation, handling and plotting of sets of reciprocal lattice vectors. This class replaces ReciprocalLatticePoint, which is deprecated and will be removed in version 0.6. * Drawing Miller indices in plots of diffraction patterns * Possibility to ignore atomic scattering when simulating spot patterns * Change of the hexagonal fundamental sector on the unit sphere from 6/m to 6/mmm when generating rotation lists

See the changelog or https://github.com/pyxem/diffsims/compare/v0.4.2...v0.5.0 for a complete list of changes.

- Python
Published by hakonanes over 3 years ago

diffsims - diffsims 0.5.0rc1

diffsims 0.5.0 is a minor release of diffsims, an open source Python library focussed on the simulation of diffraction patterns.

This release adds and changes only a few things from the previous release: * Drawing Miller indices in plots of diffraction patterns * Possibility to ignore atomic scattering when simulating spot patterns * Change of the hexagonal fundamental sector on the unit sphere from 6/m to 6/mmm when generating rotation lists

See the changelog or https://github.com/pyxem/diffsims/compare/v0.4.2...v0.5.0rc1 for a complete list of changes.

- Python
Published by hakonanes over 3 years ago

diffsims - diffsims 0.4.2

diffsims is an open source library focussed on the simulation of diffraction patterns.

This patch release fixes bugs with the simulation of precession electron diffraction patterns and tests the code against python version 3.9. For further details, see the CHANGELOG.

It is safe to upgrade from other versions in the 0.4.x series to this version as all of the changes implemented are non-breaking.

- Python
Published by pc494 almost 5 years ago

diffsims - diffsims 0.4.1

diffsims is an open source library focussed on the simulation of diffraction patterns. This patch release fixes a bug with the generation of meshes, you can find details in the CHANGELOG. Please be aware that it is safe to upgrade from version 0.4.0 to this version as all of the changes are non-breaking.

- Python
Published by pc494 almost 5 years ago

diffsims - 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.

- Python
Published by pc494 about 5 years ago

diffsims - 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

- Python
Published by pc494 about 5 years ago

diffsims - 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

- Python
Published by pc494 about 5 years ago

diffsims - 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)

- Python
Published by pc494 over 5 years ago

diffsims - 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)

- Python
Published by pc494 almost 6 years ago

diffsims - 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

- Python
Published by pc494 about 6 years ago

diffsims - 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

- Python
Published by pc494 about 6 years ago

diffsims - 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)

- Python
Published by pc494 about 6 years ago

diffsims - 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.