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materialsproject / pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
https://pymatgen.org
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Adapt LobsterSets to latest potcars #3840

Open JaGeo opened 1 month ago

JaGeo commented 1 month ago

Feature Requested

Make the LobsterSets available to the latest Potcars

Proposed Solution

Adapt the Lobstersets and create a new yaml file for optimal bas functions.

Relevant Information

None

hongyi-zhao commented 6 days ago

I think only the incremental set needs to be generated and provided.

JaGeo commented 6 days ago

If you want to do it, you are surely invited to do so. I am happy to check.

hongyi-zhao commented 5 days ago

I need to study the logic behind your script before it's possible to extend it to these latest standard versions of POTCAR or GW potentials.