Created script for rerunning bad calculations #91
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This script is for rerunning the calculations from SPICE 1.0 that converged incorrectly due to psi4 bugs. See #60 for details. It takes the name of a dataset as an argument. It scans the dataset to find any records that should be recalculated. If it finds any, it creates a new dataset by cloning the old one while incrementing the version number. It removes all the suspect records and submits them to be run again.
I decided to use a conservative approach for deciding which records to rerun. It takes any record that either was run with the incorrect version of psi4 or that contains any force over 1.0. Most of the records it identifies are actually fine, but I think it's better to err on the side of rerunning too many calculations than too few.