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rohskopf / modecode

Massively parallel vibrational mode calculator.
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Add tolerance to ifc2mcc tasks. #5

Open rohskopf opened 3 years ago

rohskopf commented 3 years ago

The calculation and extraction tasks have tolerances which shouldn't be there.

rohskopf commented 3 years ago

Did this for if2mcc->go(), need to do for other functions.