ONETEP: ONETEP (Order-N Electronic Total Energy Package)

Overview of package

Package:	ONETEP
Description:	ONETEP (Order-N Electronic Total Energy Package)
For more information:	http://onetep.org
Categories:	Chemistry
License:	OpenSource (ONETEP Academic License)

General Usage

ONETEP (Order-N Electronic Total Energy Package) is linear-scaling code for quantum mechanical calculations based on density functional theory.

This module will add the onetep and related utilities to your PATH

ONETEP_ROOT: The root of the installation ONETEP_PSEUDO: The path to ONETEP pseudopotential directory

NOTE: This software is proprietarily licensed. Although the authors allow use without charge for academic research for registered PIs and their research teams.

If you are a PI who has registered for ONETEP and wish to access the RSWL installation of ONETEP, please contact hpcc-help@umd.edu to request access. You will be asked to provide proof of registration. A PI who has registered with ONETEP can also email hpcc-help@umd.edu to have their students, etc. granted access to the software.

Available versions by cluster

This section lists the available versions of the package ONETEPon the UMD HPC clusters.

Versions available on the Zaratan cluster

Version	Module tags	CPU(s) optimized for	GPU ready?
7.2	7.2	zen2	Yes