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
- Enabling automatic execution and operation of Multiwfn, as in a scripting context.
- 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.