Benjamin Pritchard

I'm also getting this failure with `-O1`. I'll echo the sentiment that it doesn't make sense that this path is being executed. If my interpretation of gdb during my run...

I've been thinking about this. I'm not sure the additional keywords actually belongs in the TDKeywords. The additional keywords should just be folded into the optimization keywords, right? I know...

This is a timely discussion, as I have been thinking about this QCFractal side for a while. I think conceptually what you have under the "Describe alternatives you've considered" might...

Interesting points! > Question: Would one ever define a computation without defining the molecule on which to perform the computation? Yes and no. As far as QCEngine is concerned, no...

I am now getting to this part in my modifications to QCFractal. It's been a few months, and I'm wondering if you have any other thoughts? I do have some,...

Ok now that makes sense. This error doesn't come from QCFractal, but from nginx (and now I see it in the nginx error log). For a short term fix, I...

Those all seem complete on on the backend. Those just the gradient calculations, though. I have raised the limit on the nginx server. Hopefully that clears up the stale jobs,...

That stuff is all looking pretty normal. I don't think I will be able to absolutely figure out why these are so big without more instrumentation that catches large pushes...

ok that's actually what I was thinking. If you can check the size of the serialized payload and if greater than 50MB or so, dump the unserialized data to a...

I tried to reproduce this but couldn't. Do you have a self-contained script that can show this?