Add cohesive energy support #951
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esoteric-ephemera
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tschaume
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Dec 13, 2024
tschaume
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Dec 14, 2024
This was referenced Dec 16, 2024
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Adds in legacy API feature to compute cohesive energies on the fly from tabulated reference atomic energies. Pulls in atomic data that is hosted on MPContribs and cached
This feature has been requested by users on matsci
The legacy API normalized the cohesive energy by formula unit - this is less common than normalizing by atom. By atom normalization is now the default. with an option to instead normalize by formula unit.
To-do's:
- Add SCAN atom calculations (in progress calculating)- Add tests- Publish contribs data