Welcome to mwfn-fu’s documentation!

mwfn-fu is intended to provide two-fold assistance when working with Multiwfn, “A Multifunctional Wavefunction Analyzer.” Interaction with Multiwfn is primarily conducted through a command-line interface, and many of the generated results are reported only as text printed to stdout. The goals of this package are

  1. Enabling automatic execution and operation of Multiwfn, as in a scripting context.
  2. Implementing a command-line ‘wrapper’ around Multiwfn that permits more convenient extraction of its computational outputs into a numerically manipulable form.

mwfn-fu is in a preliminary stage of development, and so far only a basic driver class for Multiwfn has been implemented, which provides an initial implementation of #1 above.

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