====== 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:
<code python>
    $ python
    >>> from pwtools import dcd
    >>> cc,co = dcd.read_dcd_data('cp2k.dcd')
</code>
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 [[https://github.com/elcorto/pwtools/blob/master/pwtools/dcd.py|dcd parser code]] is now part of [[https://wiki.fysik.dtu.dk/ase/index.html|ASE]]'s [[https://gitlab.com/ase/ase/blob/master/ase/io/cp2k.py|dcd reader for CP2K
files]]. [[https://gitlab.com/ase/ase/merge_requests/1109|Thanks!]]