pymatnest documentation

The pymatnest package is a software library written by Noam Bernstein in Fortran 95/python for the purpose of carrying out nested sampling calculations.

Long term support of the package is ensured by:
  • Noam Bernstein (Naval Research Laboratory)
  • Gabor Csanyi (University of Cambridge)
  • Rob Baldock (University of Cambridge)
  • Livia Bartok-Partay (University of Reading)

Copyright 2015-2016.

Most of the publicly available version is in the public domain. If you use this code please cite the following article: R.J.N. Baldock, N. Bernstein, K. M. Salerno, L.B. Partay, G. Csanyi, Constant-pressure nested sampling with atomistic dynamics, Phys. Rev. E (2017), 96, 043311, http://link.aps.org/doi/10.1103/PhysRevE.96.043311

Features

  • both constant volume and constant pressure calculations (variable cell shapes)

  • single and multicomponent systems

  • Monte Carlo and Molecular Dynamics exploration

  • can be used with

    • the supplied fortran models
    • LAMMPS
    • QUIP

Indices and tables