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selimsami / qforce

Apache License 2.0
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Depreciate lone pairs and n_bonds #55

Closed selimsami closed 2 years ago

selimsami commented 2 years ago

@xiki-tempula, lone pair and n_bonds depreciation is complete. I also updated xTB and ORCA and their respective tests as well. Could you please have a look at these, since you are the one who implemented them.

xiki-tempula commented 2 years ago

@selimsami Thanks. This xTB looks good to me. I will alter the ORCA such that it would not evoke the NBO routine. Good that you get rid of n_bonds as well.