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pyiron / atomistics

Interfaces for atomistic simulation codes and workflows
https://atomistics.readthedocs.io/
BSD 3-Clause "New" or "Revised" License
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[QHA] Calculate all properties #130

Closed jan-janssen closed 10 months ago

jan-janssen commented 11 months ago

Currently, the quasi-harmonic approximation is only applied to calculate the volume expansion, still it would be great to extend this to all thermodynamic properties. In addition, just like it is done for LAMMPS, it would be great to return the properties as a dictionary and give the user the choice to select which properties to return.

samwaseda commented 11 months ago

It's related to my previous PR. I'll take a look over Christmas