hackingmaterials / atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.
https://hackingmaterials.github.io/atomate
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Add Firework for Multiwfn/QTAIM analysis of wavefunctions from Q-Chem #791

Open espottesmith opened 4 months ago

espottesmith commented 4 months ago

Summary

Pretty small addition, but a necessary one for an upcoming effort to incorporate QTAIM electronic structure information into the MPcules collection on MP (with @santi921).