• License: BSD-3-Clause
• Home: http://elcorto.github.io/pwtools
• Development: https://github.com/elcorto/pwtools
• Documentation: http://elcorto.github.io/pwtools
• 105481 total downloads
• Last upload: 4 months and 26 days ago

Description

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.