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QChASM / Aaron

AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.
GNU General Public License v3.0
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Geometry::_rearrange_con_sub() undefined #20

Closed vingman closed 6 years ago

vingman commented 6 years ago

This method is called in the implementation of the Geometry::_substitute() method. However, it is not defined anywhere.

yanfeiguan commented 6 years ago

The substitute function used by AARON is the one in the Catalysis class. This substitute function in the Geometry class is for a more general use. And I didn't test this function before.