Discrete_potential

[vkrajnak]

As demonstrated in the notebook, fit_surface returns a fitted surface and it works well. It is not the prettiest implementation, so every suggestion is welcome.

[broncio123]

Hey, @vkrajnak I have a few suggestions for the Examples NB:

• Move lines to generate discrete Henon-Heiles PES to a script living under some folder, for example testing_scripts within pylds
• Decide on a format to store PES data - perhaps CSV, and save in a folder that can be dedicated to saving sample PES data, for example, HenonHeiles_pes_data.csv.
• Then, add code lines to load PES data from a file to be passed to fit_surface.

I make these suggestions in the spirit that the Examples NB must be exclusive to show users how to use the various methods on the package, it shouldn't contain testing lines.

Also, some alternative variable names for readability

• pot -> pes_data
• fit_surface -> fit_pes

I still need to test for boundary effects on the output of the spline functions if taking a value far away from the domain. I'll do that in another comment later on.

[broncio123]

As demonstrated in the notebook, fit_surface returns a fitted surface and it works well. It is not the prettiest implementation, so every suggestion is welcome.

See comments, please :)

[vkrajnak]

Done. Any more suggestions?

[broncio123]

Done. Any more suggestions?

Hi @vkrajnak everything fine. I just made a few minor modifications. Please go ahead with the pull-request.

[vkrajnak]

@broncio123 I'll need your help here

[broncio123]

@broncio123 I'll need your help here

Sure, I can help with this one.

[vkrajnak]

Thank you very much!