mapp4py 0.0.5.2

MIT Atomistic Parallel Package

MAPP is a parallel atomistic simulation package written entirely in C++, it is presented in form of a [python](http://www.python.org) package in order to facilitate usage. Some of the main features of MAPP are:

• Molecular Dynamics (MD)

• Diffusive Molecular Dynamics ([DMD](https://doi.org/10.1103/PhysRevB.84.054103)) canonical ensemble

• DMD isothermoal-isostress ensemble

• Sophisticated energy minimization (CG and l-BFGS) and line search (brent, golden section and back track) algorithms

• Parallel Grand Canonical Monte Carlo (pGCMC) for pair and many body potentials such as EAM

For documentation and usage please visit http://www.mit.edu/~sinam/mapp