SCM-NV / PLAMS

Python Library for Automating Molecular Simulations
https://www.scm.com/doc/plams
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Feature improvement: get_energy_landscape to retrieve state vibrational frequencies #124

Closed lopeztarifa closed 2 months ago

lopeztarifa commented 1 year ago

Dear SCM developers,

I was wondering if the function get_energy_landscape could be improved so there is an easy (method state.frequencies?) to access the vibrational frequencies of each state.

So far I managed to get them by looping the get_frequencies function on the states, but it is annoying as I have to select the right file name for the engine argument. I hope you can improve it.

Thanks,

nfaguirrec commented 1 year ago

Dear @lopeztarifa,

I'll take a look at it!

Best, Nestor