brainandforce / Electrum.jl

A Julian toolkit for solid-state chemical theory.
MIT License
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Reading everything in a VASP calculation at once #126

Closed brainandforce closed 1 year ago

brainandforce commented 2 years ago

VASP isn't really great at segmenting its data into easily consumable units for developers, so I figured it might not be a bad idea to have function that looks inside a VASP calculation directory for all of the files it contains, and loads all of the data into a single CrystalWithDatasets{3,String,Any}.

This will require us to be able to read some other files VASP generates (CHGCAR, for instance).

brainandforce commented 1 year ago

In retrospect, I think this functionality might not be all that useful, so I'm closing this issue. Perhaps other tools can implement their own methods for extracting relevant data from a VASP calculation as its own data structure.