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.
@mscho527 Unfortunately these tests wouldn't work regardless unless we make the pyscf.dmrgscf module required. Without that, they just would redundantly test other parts of QuEmb.
*EDIT: actually I see what you're saying, I'll fix up the unit tests and add them in a new PR.
ShaunWeatherly
commented
1 month ago
@mscho527 Unfortunately these tests wouldn't work regardless unless we make the
pyscf.dmrgscfmodule required. Without that, they just would redundantly test other parts of QuEmb.*EDIT: actually I see what you're saying, I'll fix up the unit tests and add them in a new PR.
Originally posted by @ShaunWeatherly in https://github.com/oimeitei/quemb/issues/41#issuecomment-2417592653