Lori A. Burns
Lori A. Burns
Thanks very much for the py3 merge. I’d like to see releases packaged for conda, as well as pypi. Do you have any objections? I’m away from a computer just...
## Description This is the make-dfocc-work-reliably and bring-dfocc-testing-to-normal-level step of mega-dfocc-remp. All the former by @behnle. ~**REVIEW COMMIT 3 ONLY** I'll get the first two merged and out of the...
## Description Another in the tidy-and-document-and-rationalize the driver series. ## Todos - [x] adds more `__all__`s and a few more docstrings - [x] necessitates some explicit imports (e.g., `import math`)...
## Description Not for review. This in contents is much a duplicate of #2354, except that was (18 months ago master + SB commits + UB commits + SB commits,...
## Description follows from #2653 . NOT FOR REVIEW ## Todos - [ ] Feature1 - [ ] Feature2 ## Questions - [ ] Question1 ## Checklist - [ ]...
## Description As it says on the tin. **ONLY REVIEW SECOND COMMIT** Rebase req'd after PR No. 3 merged and before this merge. This is PR No. 4 in the...
## Description Ben Pritchard has been extensively revamping QCFractal/QCArchive. It has reached the point that the QCFractal `master` branch (latest release v0.15.8) will get no more support, and the `next`...
## Description Partial fix to #2634. thanks, @TiborGY, for that report. The mrcc interface beyond single-points was another casualty of distributed driver. The Allen test needs a further fix that...
It was revealed that single point can behave a little differently between `set basis bas; energy(mtd)` and `energy(mtd/bas)` calls. (copied from #2575) https://github.com/psi4/psi4/pull/2575#discussion_r876092414 Pre-ddd, CBS wrapper issues a `clean()` btwn...
after #1351, should do some cleanup. here's a tracker: - [ ] creation of `QMMMbohr` object happens in driver.py for plain calcs, in proc.py for fisapt, and in a nbody...