WIP: add script to generate lobster basis information #4262
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I made some minor changes to script that are system specific, and ran it with the v6.4-PAWs. I used different values for the minimal occupation and excluded any GW potential. I have also made some simple comparisons between the different versions and occupational cutoffs to spot any inconsistencies quicker. These comparisons can be found in the diff_1_2.yaml where only basis sets that are different are included. |
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Summary
This is a script to read in POTCARs and generate the required basis set information files for all LOBSTER modules.
As we might want to generate these files for newer versions of POTCARs, I wanted to make them available.
(@Luccerboi for information)