quasi-harmonic-approximation topic

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...

elcorto

A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations

MineralsCloud

Python tools for automating routine tasks encountered when running quantum chemistry computations.

QChASM