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neumannrf / electronic-structure-experiment

Uses the CP2K software package to run DFT simulations on nanoporous materials.
Apache License 2.0
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Save the vibrational modes as cjson #7

Closed lipelopesoliveira closed 9 months ago

lipelopesoliveira commented 9 months ago

This PR adds the capability of saving the vibrational modes as a ChemicalJSON file. This format is maintained by the Open Chemistry Project and is compatible with visualization software's such as Avogadro 2.

The structure, vibrational modes, IV/Raman intensities are stored in a .cjson file that can be easily stored in databases and shared with the community.

For a JSON schema of this format please see https://github.com/OpenChemistry/chemicaljson