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Custom AutoTS exceptions
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TemplateGuessFailure Templating failed to generate a TS guess. |
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TemplateAtomMapFailure unable to generate atom mapping for input->template |
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CategoryOrderError reaction category order is out of acceptable range |
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UnknownChiralityError Unable to determine chirality of a chiral center. |
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ActiveBondSearchFailure Failure to locate active bonds by simple search. |
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GhostAtomIndexError Ghost/dummy atoms are not at the end of the atom list. |
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UFFFailure Failed to optimize with UFF |
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MCSFailure canvas mcs failed |
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MappingError indicates a mapping between incorrect atom types |
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Sn2Failure failed to do sn2 renumbering |
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IsomerError two structures are not isomers and are being compared |
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ConformerError two structures are not conformers and are being compared. |
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UndefinedBondOperation the bond operation is undefined |
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UnsupportedReaction Reaction type is unsupported for complex formation |
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MMTypingFailure Failure to correctly type the FF |
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InsertionError failed to insert into min_list |
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ConnectionError tried to connect same two structures twice |
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| IRCFailure | |||
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IRCVettingFailure TS failed IRC vetting |
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| TSEnergyError | |||
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TSFrequencyError transition state has wrong number of imaginary frequencies |
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BondError no bonds are broken/formed in relax_ts |
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JobFailure a jaguar job failed |
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OptimizationFailure a jaguar optimization ran out of cycles |
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IRCEndpointError the irc endpoints are the same geometry |
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CriticalPointsFailure generic error in critical_points.py, output summary was printed |
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PathFailure failure in fitting the path |
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SpectatorMoleculeError Spectator molecules are unsupported |
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__package__ = |
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