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.

Publications

pwtools was used in these works:

• S. Schmerler, J. Kortus, "Ab initio study of AlN: Anisotropic thermal expansion, phase diagram, and high-temperature rocksalt to wurtzite phase transition", PRB 89, 064109, 2014