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