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CQCL / pyscf-ac0

PySCF extension implementing CAS-AC0
GNU General Public License v3.0
3 stars 1 forks source link

Trying scikit build core #14

Closed harrkee closed 3 months ago

mkrompiec commented 3 months ago

Great to see the test on linux passes!

mkrompiec commented 3 months ago

related to https://github.com/ghdl/ghdl/issues/949 ?

harrkee commented 3 months ago

Okay, both runners now install pyscf-ac0 correctly with some compiler massaging. But the test itself appears to fail for macos... @mkrompiec the answers appear to agree up to 6 decimal places. Is this something to be concerned about? Or can we soften the test tolerance?

mkrompiec commented 3 months ago

I suggest softening the test tolerance. 1 microhartree is acceptable numerical noise IMHO

mkrompiec commented 3 months ago

awesome

harrkee commented 3 months ago

This'll do for now