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Xtals.jl

A pure-Julia package for representation of porous crystals such as metal-organic frameworks (MOFs).

In development, please contribute, post issues 🐛, and improve!

Installation

  1. Download and install the Julia programming language, v1.3 or higher.

  2. Open the package manager in the Julia REPL (using ]) and enter:

pkg> add Xtals
  1. In Julia, load all functions in Xtals.jl into the namespace:
julia> using Xtals # that's it

Dependencies

Some (non-core) features of Xtals.jl require Python libraries. If these are missing, you may see warnings when the module loads. For users unfamiliar with configuring Python, the quick-setup script will install and build Xtals.jl along with a Python environment and the dependencies. Run it like so:

$ julia quick_setup.jl

Tests

Unit tests for the package are available by doing ] test Xtals in the Julia REPL.