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pyqha is a Python package to perform quasi-harmonic and related calculations for total energies at 0 K, elastic constants at 0 K and phonon densities of states. The package provides Python functions to postprocess the results of your favourite DFT code, such as Quantum Espresso or VASP, to obtain quasi-harmonic properties. It is meant to be imported in your own code or used to produce quasi-harmonic results (see the Tutorial part of the documentation). It is also meant for people who want to tinker with the code and asapt it to their own needs. Finally note that you may couple the package with some other available calculation python tools, such as ASE or AiiDA. The package is based on numpy, scipy and matplotlib libraries.

For more info see the full documentation in html or pdf