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).

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.

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.

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.

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.

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 v0.4.2...v0.5.0 for a complete list of changes.

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 v0.4.2...v0.5.0rc1 for a complete list of changes.

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.

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.

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.