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Andrew-S-Rosen / QMOF

The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
MIT License
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CHGCAR filenames #21

Closed Andrew-S-Rosen closed 3 years ago

Andrew-S-Rosen commented 3 years ago

There are a few CHGCARs whose names don't perfectly match up with the corresponding MOFs (e.g. a period "." is present instead of an underscore "_"). There also may be a few (e.g. a dozen) CHGCARs whose structures have since been removed from the QMOF Database. Both of these issues will be fixed when the next batch of CHGCARs is uploaded.

Andrew-S-Rosen commented 3 years ago

Fixed in upload scheduled for tomorrow.