Pavan Behara
QCArchive bot on qcportal github repo doesn't tag the new releases with `release` tag and the landing page still shows v0.15.6 as the latest release,  although the `Tags` tab...
**Describe the bug** I was looking into the [Gen3 torsions set](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2021-04-09-OpenFF-Gen3-Torsion-Set-v1.0), and there seems to be some chemical perception issue with Nitrogens in resonance cases, or "[#7X3+1]=" type. Here is...
Hi, MBIS calculation fails for iodine containing molecules with DZVP basis set using `psi4 1.4.1` and `psi4 1.6.1`. Here is a minimal reproducible example: ``` molecule dummyol { 0 1...
Hi, nothing urgent about this but I noticed that single parameter optimization runs with workers fail with this error even before sending work to the worker jobs ``` Traceback (most...
Hi, The new version of qcportal 0.50 is incompatible with the current espaloma package, may have to pin down to 0.15.8 or other in that line. It throws this error:...
Right now we are rerunning all failed jobs which would be a burden on compute if we keep on resubmitting SCF failures every day. May be we can selectively resubmit...
A user recently pointed out on bespokefit tracker about the speed-up of xtb with intel mkl libraries, I think we can update our worker envs for xtb with mkl since...