Software

Software

Repository»

The group maintains a repository of code. A public view of it is available on external link: GitHub. Amongst others, the following software is available in it:

libAtoms+QUIP»

libAtoms is a software library package written in Fortran 95+ for the purposes of carrying out molecular dynamics simulations. QUIP is a package built on top of libAtoms that implements many types of interatomic potentials and several parametrisations of tight binding models. It also provides file-based calling methods for CASTEP, CP2K and other heavy-weight quantum mechanical modelling packages. Most of it is licensed under GPLv2 with some other parts in the public domain.

There is an external view at external link: libatoms.org.

external link: Quippy»

Quippy is a Python environment, which provides wrapped version of many QUIP routines, as well as visualisation routines via AtomEye. It also has excellent documentation which contains all of the libatoms+QUIP documentation as well.

NetCDF Binary File Format»

libAtoms how has support for reading and writing NetCDF binary trajectories.

AtomEye»

Many of us use AtomEye to view atomic configurations, and James Kermode has customized and extended it considerably. The modified version of AtomEye can read NetCDF and XYZ files, with binaries for Linux and Mac OS X Leopard, and also copes with small unit cells.

GAP»

Gaussian Approximation Potentials (GAPs) are a new generation of interatomic potentials that interpolate the potential energy surface of atomistic systems in the high dimensional space of atomic configurations. Software to predict the potential energy using GAPs is available as an add-on to QUIP under an separate academic-only license. Contact Gabor Csanyi for details.