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PESTO
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Potential Energy Surface Tools (PESTO) - is a python module designed to perform consistant molecular statics calculations across a large range of molecular dynamics packages.

PESTO 0.1 offers compatibility with LAMMPS, LBOMD, DLPOLY and ART_MD.

The simplest way PESTO interacts with MD codes is through command line execution, i.e. PESTO writes an input file, executes the MD binary and parses the output.

PESTO offers a direct interface to LAMMPS via its python interface - this is the cleanest and prefered method of execution.

Functionality
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Minimisers
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PESTO includes several optimizers including the LBFGS,‭ ‬conjugate gradient‭, ‬QuickMin,‭ ‬accelerated steepest descent and limited thermal annealing.

Double Ended Saddle Point Finders
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Nudged Elastic Band‭ ‬-‭ ‬Recommended

String Method‭
The simple string method has been implemented.‭ ‬This variant uses linear interpolation along the string,‭ ‬however still typically yields the correct minimum energy pathway.

Single Ended Saddle Point Finders
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ARTn Method‭
The activation and relaxation noveau method has been implemented.‭ ‬This implementation uses the stepwise constrained LBFGS optimizer coupled with quadratic interpolation.

RAT Method‭ ‬-‭ Preferred 
The relaxation and translation method has been implemented.‭ ‬This variant uses the Lanczos method to invert the saddle,‭ ‬making saddle convergence a minimization problem.


Defect Analysis
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Defect Module

The defect module provides many means of identifying defect atoms that can be subsequently used in a transition search or optimization procedure.‭ 
Defects can be identified through comparison to a reference lattice,‭ ‬examination of uncommon atomic energies,‭ ‬by species,‭ ‬by proximity to a given point and through various other means.

Temperature Accelerated Dynamics‭
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A basic module provides the essentials of TAD.‭ ‬A small improvement on TAD,‭ ‬the modification of high temperature stop time based on the lowest energy barrier,‭ ‬has been incorporated.

Dependencies
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PESTO is dependent on,‭ ‬but not distributed with:

NUMPY‭ ‬-‭ ‬http://numpy.scipy.org/
SCIPY‭ ‬-‭ ‬http://www.scipy.org/
k3match‭ ‬-‭ ‬http://pschella.github.com/k3match/

PESTO by default utilizes a component of the LAPACK library.‭ ‬As the PESTO-LAPACK interface is built on the target machine,‭ ‬a LAPACK source file is distributed.‭ ‬LAPACK uses the BSD license which is included with this document.
The use of LAPACK is not essential to the functionality of PESTO.