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A wrapper class being developed to streamline the use of the Turbomole software package on in supercomputing environments

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turboclass

A class being currently developed to streamline the usage of Turbomole particularly for enzyme systems. Short-term goals include ability to perform single point and geometry optimization calculations with automatic troubleshooting, as well as streamlined constrained optimizations with troubleshooting, for more efficient transition state optimizations.

Long-term goals include advanced error troubleshooting and automatic soft-exiting and re-execution when approaching supercomputing time limits.

This class is currently meant to be executed by a supercomputer submission script.

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A wrapper class being developed to streamline the use of the Turbomole software package on in supercomputing environments

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