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Getting rid of phonon_static_energy_maker, combining Relaxation steps from phonon and rattling part #191

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JaGeo opened this issue Nov 4, 2024 · 0 comments
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JaGeo commented Nov 4, 2024

phonon_static_energy_maker is not required in the phonon workflow. We could set it to None by default. Only when free energies plus total DFT energies are compared, the phonon_static_energy_maker might be useful.

Addtionally, there are two optimization steps if rattled and single-displaced data generation is switched on. This might be combined in cases when both options are used.

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