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QChemDrone: fix Frequency parsing for single atoms #761
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FireWorks > 2 is required for compatibility with the latest pymongo (>4)
OK, on further testing, the fix here allows task docs to be parsed successfully; however it does NOT populate the Below are the relevant sections of two output files at the same level of theory and solvent model - one single point and one frequency calc, both for a K+ ion in water. It isn't clear to me what the Frequency Calc
Single Point
|
Thanks to @espottesmith we have confirmed that Q-Chem 5.4.2 no longer includes |
OK, Q-Chem only prints |
Looks good to me! |
@rkingsbury Thanks for fixing the single atom frequency parse of Q-Chem. It looks nice and I am merging it now. |
Summary
Frequency calculations for single atoms may not have a
frequency_mode_vectors
key in their output, which was causing the Drone to fail parsing these calculations.