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cloudlab-cmu / cloudcompchem

Cloud Comp Chem
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Develop geom opt output payload #11

Closed tommyh-ECL closed 5 months ago

yiwenwang47 commented 5 months ago

Current output payload converts the optimized molecule into the same json format as the input molecule.

yiwenwang47 commented 5 months ago

In the output, test Molecule.as_dict().