pwtools icon indicating copy to clipboard operation
pwtools copied to clipboard

Published 20 hours ago • verified publisher icon elcorto
→

Metadata

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 so...

Results 1 pwtools issues
Sort by recently updated
recently updated
newest added

`test/utils/rpdf_ref.py` uses old `rpdf` API

The line ```py crys.rpdf(coords, rmax=5.0, cell=cell, ...) ``` uses and older API that is no longer supported. It needs to be converted to using a `Structure` as input, where we...

elcorto avatar elcorto

← Metadata

60
Stars
11
Forks
Watchers

Owner

verified publisher icon elcorto

Metadata

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 so...

Back