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Xtallography

The Xtallography package defines a collection of basic types and functions that support crystallography computations. The functionality provided by this package are not intended to be comprehensive. Rather, functionality is added on an as-needed basis to support research projects.

Currently, Xtallography provides support for:

  • types for defining Bravais lattice types,

  • basic unit cell computations (e.g., basis, volume, surface area),

  • standardization of lattice constants for unit cells,

  • conversions between equivalent unit cells for a lattice.

In addition, Xtallography provides a basic Python interface to support integration with Python codebases.

Getting Started

  • Add the Velexi Julia package registry.

    julia>  # Press ']' to enter the Pkg REPL mode.
pkg> registry add https://github.com/velexi-research/JuliaRegistry.git
    Xtallography is registered with a local Julia package registry

    Xtallography is registered with the Velexi Julia package registry (not the General Julia package registry), so the Pkg REPL will be able to find Xtallography only if the Velexi Julia package registry has been added to your Julia installation. For more information about local registries for Julia packages, LocalRegistry.jl.

    Only needed once

    This step only needs to be performed once per Julia installation.

  • Install the Xtallography package via the Pkg REPL. That's it!

    julia>  # Press ']' to enter the Pkg REPL mode.
pkg> add Xtallography

There are a couple of crystallography packages in the Julia ecosystem that provide support for various crystallography and lattice computations.