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tools:pwtools

Pwtools for pre- and postprocessing

The pwtools package, written by Steve Schmerler, is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It has tools extending numpy/scipy and a set of powerful parsers and data types for storing calculation data in a code-agnositc manner, thereby enabling easy comparison and interchange of results from different codes.

The project is hosted at https://github.com/elcorto/pwtools. Documentation can be found at http://elcorto.github.io/pwtools

Example

This is how one can easily read in a dcd trajectory that was written by CP2K:

    $ python
    >>> from pwtools import dcd
    >>> cc,co = dcd.read_dcd_data('cp2k.dcd')

Afterwards cc will contain the unit cell parameters for each step (a,b,c,alpha,beta,gamma), and co will contain the Cartesian coordinates in Angstrom.

The dcd parser code is now part of ASE's dcd reader for CP2K files. Thanks!

tools/pwtools.txt · Last modified: 2019/05/24 11:19 by 178.249.30.50