Possible bug in ccs_export_sktable - Githubissues

Teoroo-CMC / CCS

Curvature Constrained Splines

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Possible bug in ccs_export_sktable #24

Closed vanderhe closed 1 year ago

vanderhe commented 1 year ago

I think there is a superfluous conversion from Angström to Bohr in the routine that prints the spline-table for DFTB runs:

https://github.com/Teoroo-CMC/CCS/blob/00a5244877d949ea93922d0d51506826bfcf7043/src/ccs_fit/scripts/ccs_export_sktable.py#L29

https://github.com/Teoroo-CMC/CCS/blob/00a5244877d949ea93922d0d51506826bfcf7043/src/ccs_fit/scripts/ccs_export_sktable.py#L43

vanderhe commented 1 year ago

Closed, as fixed by a829f9c8cf8e9075c28c92475de4098255ae7405.