Software

Boost

Boost is a set of C++ libraries that provide helpful data structures and numerous support functions in a wide range of aspects of programming, such as, image processing, gpu programming, concurrent programming, along with many algorithms.  Boost is portable and performs well on a wide variety of platforms.

Molpro

Introduction

Molpro is a complete system of ab initio programs for molecular electronic structure calculations.  The emphasis is on highly accurate computations, with computationally efficient and extensive treatments of electron correlation. The Molpro program offers multiconfiguration SCF, multireference CI, coupled-cluster routines, local electron correlation methods, and a wide range of supporting features. Additional information can be found at the Molpro website.

SIESTA

SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. More information can be found from here.

Statewide Software Licensing

OSC has received funding from the Ohio Board of Regents to acquire statewide licenses for software tools that will facilitate research. We are pleased to announce the availability of the products below. There are a limited number of licenses for each product. The licensing program initially will be available to current OSC users and then will be expanded to a wider audience. Please remember that this is an experiment for Ohio and the vendors. As such, we will need to hear any concerns or problems you encounter.

User-Defined Material for LS-DYNA

This page describes how to specify user defined material to use within LS-DYNA.  The user-defined subroutines in LS-DYNA allow the program to be customized for particular applications.  In order to define user material, LS-DYNA must be recompiled.

Availability

LS-DYNA with user defined material models are only available on the Glenn Cluster.

Version

The following versions on Glenn are available for use with user defined material models:

ParaView

ParaView is an open-source, multi-platform application designed to visualize data sets of size varying from small to very large. ParaView was developed to support distributed computational models for processing large data sets and to create an open, flexible user interface.

Cambridge Structural Database

Introduction

The Cambridge Structural Database (CSD) contains complete structure information on hundreds of thousands of small molecule crystals. The Cambridge Crystallographic Data Centre (CCDC) is a suite of programs for CSD search and analysis. The Cambridge Crystallographic Data Centre Home Page has additional information.

Version

Several versions of the software package are available at OSC. Search for csd in this list:

module avail csd

Turbomole

TURBOMOLE is an ab initio computational chemistry program that implements various quantum chemistry algorithms. It is developed at the group of Prof. Reinhart Ahlrichs at the University of Karlsruhe.

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