Add xTB as a valid functional to the workflow

neumannrf / electronic-structure-experiment

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

Apache License 2.0

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Add xTB as a valid functional to the workflow #2

Closed lipelopesoliveira closed 1 year ago

lipelopesoliveira commented 1 year ago

This PR adds the xTB to the list of available functional to optimize the structure and calculate the vibrational spectra.

lipelopesoliveira commented 1 year ago

Sorry @neumannrf , my mistake. The keywords are not case-sensitive, but but I decide to leave everything capitalized to maintain consistency. I must have hit an extra ctrl + z and ended up undoing the capitalization by mistake.