Author SimonEnsemble
4 Stars
Updated Last
1 Year Ago
Started In
November 2021


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A repository of Python-dependent tools for working with Xtals.jl

Xtals is a pure-Julia package for reading/writing/editing crystal structures. Some higher-level features were previously dependent on Python packages; those have been moved here.

To obtain the package, simply add it via the REPL package manager (minimum Julia version 1.4):

pkg> add XtalsPyTools

The methods in this package require scipy and/or pymatgen to be installed. To configure these dependencies automatically in a Julia-managed environment, use:

julia quick_setup.jl

See the Xtals.jl docs for further information.

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