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XCrySDenStructureFormat.jl

This package provides read / write functionality for XCrySDen XSF atomic structure files.

It is strongly recommended not to use this package directly, but rather through AtomsIO.jl, which provides a uniform interface (based on AtomsBase) for reading and writing a large range of atomistic structure files.

Feature support

Currently supports

• r/w of molecular structures (ATOMS)
• r/w of periodic structures (POLYMER 1D, SLAB 2D, CRYSTAL 3D)
• r/w of molecular/periodic trajectories (.axsf / ANIMSTEPS)
• r/w of forces, using the data key :force in parsed AtomsBase.Atom instances

Currently does not support

• Data grids (2D and 3D)
• Band grids (.bxsf)

Installation

This package is registered in the General registry, so installation of the latest stable release is as simple as pressing ] to enter pkg> mode in the Julia REPL, and then entering:

pkg> add XCrySDenStructureFormat

or for the development version:

pkg> dev https://github.com/azadoks/XCrySDenStructureFormat.jl