Architector

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[Minor bug] override_oxo_opt

2

In io_calc.py, there's the code: ``` # Difference of more than 1. Still perform a ff_preoptimization if requested. if (np.abs(self.mol.xtb_charge - self.mol.charge) > 1): if ((not self.override_oxo_opt) or (self.assembly)) and...

espottesmith

How to generate complex with ethylene as ligand

2

Could `Architector` generate the structure of complex with ethylene as ligand?

iuhgnor