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 1 year ago

lipelopesoliveira commented 1 year ago

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