Add new options to the scripts and provide examples

neumannrf / electronic-structure-experiment

Uses the CP2K software package to run DFT simulations on nanoporous materials.

Apache License 2.0

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Closed lipelopesoliveira closed 11 months ago

lipelopesoliveira commented 11 months ago

This PR updates the scripts to add new options of basis set and allow more control over the simulation parameters.