schrodinger.application.jaguar.neural_network_optimizer module¶
functions for energy minimization using a neural network potential energy surface
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exception
schrodinger.application.jaguar.neural_network_optimizer.
UnsupportedElementError
¶ Bases:
ValueError
Unsupported element type
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__init__
¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.neural_network_optimizer.
AniServerError
¶ Bases:
RuntimeError
Server is not responding
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__init__
¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.neural_network_optimizer.
OptimizationFailure
¶ Bases:
schrodinger.application.jaguar.neural_network_optimizer.AniServerError
Optimization failed for an unknown reason
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__init__
¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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schrodinger.application.jaguar.neural_network_optimizer.
nn_optimize
(st, ff_preopt=True)¶