pwtools (conda): 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.
Keywords: ase|cp2k|cpmd|kernel-regression|kernel-ridge-regression|lammps|molecular-dynamics|multivariate-regression|parameter-sweep|polynomial-regression|postprocessing|preprocessing|python|quantum-espresso|quasi-harmonic-approximation|radial-basis-function|radial-distribution-function|radial-pair-correlation-function|sqlite