Tags: OndrejMarsalek/molmod
Tags
* various bug fixes * molmod.randomize: tools for making random molecular geometries * coincide in molmod.transformations: a function that finds the optimal overlap between two molecular structures with the same topology and a similar geometry. * extra file formats: CubeReader (gaussian), HistoryReader (dl_poly), OutputReader (dl_poly), DumpReader (lammps), * a few extra units (conversion factors in molmod.units)