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pwtools

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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.

Installation

To install this package, run one of the following:

Conda
$conda install hcc::pwtools

Usage Tracking

1.2.2
1 / 8 versions selected
Downloads (Last 6 months): 0

Description

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.

About

Summary

pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS.

Last Updated

Oct 7, 2021 at 00:34

License

BSD-3-Clause

Total Downloads

93

Supported Platforms

linux-64