tools:pwtools
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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 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.
The project is hosted at: https://bitbucket.org/elcorto/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_py('cp2k.dcd')
Afterwards cc
will conatain the unit cell parameters and for each step (a,b,c,alpha,beta,gamma), and co
will contain the Cartesian coordinates in Angstrom.
tools/pwtools.1433248348.txt.gz · Last modified: 2020/08/21 10:15 (external edit)