MOPAC

Semi-empirical software package.

DL_POLY

General purpose classical molecular dynamics (MD) simulation software 

PyFrag

Explorations and analyses of potential energy surfaces with the ADFpackage

Qt

Cross-platform application and GUI framework

NumPy

NumPy for scientific computing with Python

Mpi4py

MPI for Python

CGAL

Computational Geometry Algorithms Library

BLAS

Basic Linear Algebra Subprograms

Abaqus

Finite Element Analyzer 

OpenFOAM

Open Field Operation and Manipulation: CFD Toolbox