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QMCPACK / pseudopotentiallibrary

Repository for PseudopotentialLibrary.org website and database
https://pseudopotentiallibrary.org
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Fix Bi 5Z and 6Z basis sets #96

Closed aannabe closed 7 months ago

aannabe commented 7 months ago

There was a series of "Bi -> Te" typos in Bi 5Z and 6Z files. These originated from the converter script, which erroneously had Te as the element name. I checked the exponents and coefficients, and they are all correct. So, only the element name was incorrectly given.

prckent commented 7 months ago

Hopefully the converter script is now updated?

aannabe commented 7 months ago

Yes, I implemented a safeguard to prevent this in the future.

prckent commented 7 months ago

Note that it may take a day for the website to be updated due to some ongoing changes.