2 skills found
elcorto / Pwtoolspwtools 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.
aberut / Paircorrelation2dPython function to compute g(r) the 2D pair correlation function (or radial distribution function) of a set of points.
