Bugfix for Vasprun reading with POTCAR for chemical shift calculations - #3204

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MichaelWolloch wants to merge 7 commits into

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MichaelWolloch:master

Commits on Jan 9, 2023

Added a missing multi element POTCAR file and reverted the file loading change in commit
MichaelWolloch
committed
fd99292

Commits on Aug 1, 2023

Commits on Aug 2, 2023

updated update_charge_from_potcar method of the Vasprun class to correctly handl the edge case of a chemical shift calculation with an associated POTCAR in the same directory. Also added a test for…
MichaelWolloch
committed
cbafeba
small improvement of unit test and added the test files to the repo.
MichaelWolloch
committed
10ba570
fixed an indentation issue in the re-activated unit test.
MichaelWolloch
committed
77d4d47

Commits on Aug 8, 2023

updated BorgQueenTest.test_get_data to account for the new test folder I added.
MichaelWolloch
committed
68580df