psi4 / psi4numpy

Combining Psi4 and Numpy for education and development.

BSD 3-Clause "New" or "Revised" License

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remove xfail after psi update #100

Closed loriab closed 4 years ago

loriab commented 4 years ago

Status

[ ] Click when ready for review-and-merge

JonathonMisiewicz commented 4 years ago

Test failure is the result of a genuine bug in my code. You need the integrals.py changes to #99 to get this working. I can make a separate PR out of that if needed.

loriab commented 4 years ago

yeah, I was just trying to figure out that past and future of integrals, integrals_DF, and OEI. easiest I think just to bring in #99, then this one. I have added the fnocc cepa conv-only warning in in my local psi.

loriab commented 4 years ago

first travis-ci lane is psi4 v1.3.2, so the wfn CURRENT CORRELATION ENERGY won't ever be fixed there. I'll switch the conv ref impl to globals for compatibility.

JonathonMisiewicz commented 4 years ago

Sad, but I can live with it.

codecov-commenter commented 4 years ago

Codecov Report

Merging #100 into master will increase coverage by 1.71%. The diff coverage is 100.00%.