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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 atomic 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.

tools/pwtools.txt · Last modified: 2016/03/15 15:22 by 46.189.32.222