MRChemSoft / vampyr

Very Accurate Multiresolution Python Routines
https://vampyr.readthedocs.io
GNU Lesser General Public License v3.0
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Add solvent notebook to docs #86

Closed Gabrielgerez closed 1 year ago

Gabrielgerez commented 1 year ago

In the notebook is an example for a single hydrogen atom, and a "water" molecule consisting of only point charges. There is a bug in the plotting of the simplified water molecule reaction potential. Can be removed without destroying the example. Also, I'm quite sure that this can be readily expanded to a more difficult example, as the reaction potential microiterations do not care for what type of density is fed to them.

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codecov[bot] commented 1 year ago

Codecov Report

Base: 85.73% // Head: 85.73% // No change to project coverage :thumbsup:

Coverage data is based on head (13373d6) compared to base (b2ec716). Patch has no changes to coverable lines.

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