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[QHA] Calculate all properties #130

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jan-janssen opened this issue Dec 12, 2023 · 1 comment · Fixed by #133
Closed

[QHA] Calculate all properties #130

jan-janssen opened this issue Dec 12, 2023 · 1 comment · Fixed by #133
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@samwaseda

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@jan-janssen
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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 samwaseda self-assigned this Dec 12, 2023
@samwaseda
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It's related to my previous PR. I'll take a look over Christmas

@jan-janssen jan-janssen linked a pull request Dec 13, 2023 that will close this issue
Implement get_thermal_properties() for quasi-harmonic #133
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Implement get_thermal_properties() for quasi-harmonic pyiron/atomistics
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@jan-janssen @samwaseda