Dalton forum

My current build of Dalton 2018.2 fails the rsp_cpph ctest with what I suspect is a numeric error. Running "sh rsp_cpph.check rsp_cpph.log" gives the output:

PHOSPHORESCENCE NOT CORRECT ( test = 23; control = 24 );
THERE IS A PROBLEM

I'd hoped it might be easy to tease apart the $GREP / eval structure in that script to locate the problem line, but echoing the eval results to screen shows me that the $GREP commands don't always give a simple 0 or 1:

0 + 1 + 1 + 1 + 0 + 1 + 0 + 1 + 1 + 0 + 0 + 0 + 1 + 0 + 0 + 1 + 1 + 1 + 1 + 0 + 1 + 0 + 9 + 2

Can someone advise how I trace which line(s) in the log are causing the failure?

You can try to compare the output from the testrun with the reference output in DALTON/test/trueresult/rsp_cpph.ref. If still in doubt, you can attach the output here and let someone else inspect it.

Thanks. Running a diff shows a lot of output, but of of the numerics seems to differ at or past the 10th sig fig. I'm attaching the log file.

Ok, I just checked against an output where the test passes and the differences are negligible.

Thanks for checking. I'll make that install live and let the researchers test it out.