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radial-distribution-function

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pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.

  • Updated Jul 30, 2024
  • Python

Program to perform a liquid simulation in order to obtain the radial distribution function using a Monte Carlo approach. The program can use two different potential types, Lennard-Jones and Stillinger potentials.

  • Updated Feb 6, 2023
  • Fortran

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