Elcorto Pwtools Save
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
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. See
the feature
overview for
more.
The dcd code is now part of ASE's dcd reader for CP2K files. Thanks!
Documentation
Have a look at the docs. Quick start instructions can be found in the tutorial. Many examples, besides the ones in the doc strings are in the tests.
Install
See the install docs.
Open Source Agenda Badge
