`readPOSCAR` does not handle Cartesian POSCARS

brainandforce / Electrum.jl

A Julian toolkit for solid-state chemical theory.

MIT License

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`readPOSCAR` does not handle Cartesian POSCARS #183

Closed xamberl closed 1 year ago

xamberl commented 1 year ago

https://github.com/brainandforce/Electrum.jl/blob/43062b9faee97ca9a83c5850815d84a153b0c043/src/software/vasp.jl#L60C50-L60C50

It appears that only POSCARs with Fractional coordinates are supported. Handling of Cartesian coordinates (or at least a warning) would expand functionality.