Bug fixes and unittests for kBE.

oimeitei / quemb

QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.

Apache License 2.0

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Bug fixes and unittests for kBE. #47

Closed ShaunWeatherly closed 5 days ago

ShaunWeatherly commented 1 week ago

Fixed extraneous attributes when calling cons_fock from kBE modules
Added unit tests for kBE with chempot and dm
Fixed kbe_polyacetylene.py imports

oimeitei commented 5 days ago

Feel free to merge this - this all looks good to me.

ShaunWeatherly commented 5 days ago

@oimeitei Are you okay with giving me write access so I can merge?