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lukaselflein / charge_optimization_folderstructure

Create a consistent, documented pipline and folder structure for self-consistent MD charge optimization.
MIT License
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Bader analysis breaks for nonzero charge #20

Closed lukaselflein closed 5 years ago

lukaselflein commented 5 years ago

This is probably due to a faulty implicit-H definition file, cannot be easily fixed by framework.