Closed corinwagen closed 9 months ago
Hi @corinwagen . Fixed with #53.
The issue was that the geometry in the example takes more than 3 iterations to converge, so the error was resulting. I updated the example script to use a geometry that optimizes faster and bumped maxiter
from 3 -> 25. The underlying issue is in qcop
where an exception from geometric
is not properly caught and turned into a qcop
exception class. I'll fix that later this week.
Curious if you're using these tools at Rowan? :)
Also, FYI the 500 is the server error because the exception is not properly handled, the 410 means that the result you are looking for no longer exists on the server, i.e., you have already retrieved it.
Ok, gotcha, makes sense. I was surprised that 3 iterations was going to be enough.... I'll figure out what I'm doing wrong w.r.t. 410
We're using our own engine right now, but I'm looking into it - Todd suggested that we try running TCC as a Rowan backend. I've been experimenting with writing code to interface chemcloud/qcop with our data format, stjames, but I got distracted (we had our private alpha kick off yesterday).
Happy to chat more in a different venue if you want - corin@rowansci.com
Will follow up via email!
I'm trying to run the "basic working example" from here, but I'm not having very good luck. Here's my code (I get 500 with subprogram as both "terachem" and "psi4"):
And here's what I get:
Regular, non-geometry optimizations seem to work fine for me, FWIW. I've tried other scripts and I get 410 error there:
(I'm using
dotenv
to handle ChemCloud auth)