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diffsims 0.1.0
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@dnjohnstone dnjohnstone released this 16 Jul 09:59
v0.1.0
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diffsims 0.1.0 is an open-source Python library for diffraction simulations.

The code for diffsims 0.1.0 has been factored out from pyXem 0.8.1.

Features

  • StructureLibraryGenerator - for creating a library of diffpy structures and orientations from which to simulate diffraction.

  • DiffractionGenerator - for simulating kinematical electron diffraction patterns in 2D and 1D.

  • LibraryGenerator - for simulating a library of diffraction patterns for all structures and orientations.

  • StructureLibrary - contains structures and libraries from which diffraction is calculated.

  • VectorLibrary - contains HKLI information for indexation based on finding diffraction vectors.

  • DiffractionLibrary - contains diffraction simulations for various structures and orientations.

  • DiffractionSimulation - object for storing a 2D HKLI diffraction simulation.

  • Various utility functions and a test suite with comprehensive coverage are also included.

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