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Add Firework for Multiwfn/QTAIM analysis of wavefunctions from Q-Chem

Open espottesmith opened this issue 1 year ago • 0 comments

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).

  • Adds a Firetask for running Multiwfn (only for QTAIM analysis at this point)
  • Adds a Firework using said firetask.
  • Incorporates the parsed QTAIM output into the task documents produced by the Q-Chem drone.

espottesmith avatar Jul 18 '24 19:07 espottesmith