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pymatgen-lammps

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A LAMMPS wrapper using pymatgen

Installation

To install this package, run one of the following:

Conda
$conda install costrouc::pymatgen-lammps

Usage Tracking

v0.4.4
v0.4.3
2 / 8 versions selected
Downloads (Last 6 months): 0

Description

This is a package that I wrote to write input files for LAMMPS and analyze them because I was not happy with the one built inside of pymatgen. It has built in calculators for running many lammps calculations in parallel (many short small LAMMPS calculations).

Now that I have put some serious effort into my cython wrapper to LAMMPS. I would recommend it instead. You get significantly better performance and LAMMPS is now built into the python process. lammps-cython.

About

Summary

A LAMMPS wrapper using pymatgen

Last Updated

Jul 24, 2018 at 21:41

License

MIT

Total Downloads

135

Supported Platforms

noarch