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ASE

Atomic Simulation Environment (ASE) is a stand-alone Optmizing and Molecular Dynamics simulations engine written in Python.  It works with a variety of solid-state and molecular electronic structure codes (in terms of ASE, "calculators"), amongst them ABINIT, SIESTA, GPAW, NWChem, Gaussian and many others.

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System Bugaboo Grex
Version 3.8.1 3.8.1