Filename clarification with erroneously named opt-ddec6-magmoms.xlsx

Andrew-S-Rosen / QMOF

The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.

MIT License

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Filename clarification with erroneously named opt-ddec6-magmoms.xlsx #5

Closed Andrew-S-Rosen closed 3 years ago

Andrew-S-Rosen commented 3 years ago

Recently, a file optimized_strctures/opt-ddec6-magmoms.xlsx was added in v2 of the QMOF database. This should instead be named opt-magmoms.xlsx (these are the magnetic moments from VASP, not from DDEC6).

Andrew-S-Rosen commented 3 years ago

Fixed in upcoming v3.