JaGeo / LobsterPy

Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry

https://jageo.github.io/LobsterPy/

BSD 3-Clause "New" or "Revised" License

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Batch featurizer breaks down when gz file for POSCAR does not exist #229

Closed naik-aakash closed 6 months ago

naik-aakash commented 6 months ago

Better handling of POSCAR files checks needs to implemented. Current implementation just replaces with POSCAR.lobster if POSCAR.gz file does not exist.

Expected behaviour

Ideally it should check if POSCAR file exist before replacing it with POSCAR.lobster in the code