I have been trying the calculate esp on a user defined grid via Psi4. I tried running the sample job listed in samples/props4/ directory. But I am facing the following error :
Traceback (most recent call last):
AttributeError: ‘builtin_function_or_method’ object has no attribute ‘Vvals’
Can anyone let me know where is it is going wrong?
Thank you!!!
What version of Psi4 are you using? It should say at the top of the output file. I tried running the input.dat in that folder with the 1.3.2 release, and it worked fine for me.
And because there are multiple files in that folder, did you run input.dat or test.in?
I am using the version 1.1. So is it the version problem? I ran both input.dat and test.in. Other sample jobs such as optimization and single point calculations work fine for me.
Electrostatic potential computed on the grid and written to grid_esp.dat
**** tstop() called on owens-login03.hpc.osc.edu at Tue Jun 18 19:58:48 2019*
Module time:
user time = 0.86 seconds = 0.01 minutes*
system time = 0.05 seconds = 0.00 minutes*
total time = 1 seconds = 0.02 minutes*
Total time:
user time = 0.86 seconds = 0.01 minutes*
system time = 0.05 seconds = 0.00 minutes*
total time = 1 seconds = 0.02 minutes*
Traceback (most recent call last):
AttributeError: ‘builtin_function_or_method’ object has no attribute ‘Vvals’
**** Psi4 encountered an error. Buy a developer more coffee!*
**** Resources and help at github.com/psi4/psi4.*
I have checked grid_esp.dat, the calculations stops midway!!!
Thanks.
Yes, the problem is probably the version. Upgrade your version of Psi. Since you’re using the conda package, upgrading is as easy as conda install psi4.
If the computation still doesn’t work, let us know.
I appreciate the suggestion.
However, I have updated my version, yet end up getting the same error. Is there some kind of mistake I might be making (I am just trying to run the very job in /props4)? what is the meaning of the line " AttributeError: ‘builtin_function_or_method’ object has no attribute ‘Vvals’" and how do I prevent it?
However the grid.dat and the grid_esp.dat is forming completely, but output.dat keeps ending up with that erroneous line.
Thanks once again.
If your version of Psi is correct, samples should run without modification or needing to “prevent” anything.
Below is some more detailed analysis of your error message. The short version is that I strongly suspect you are using an outdated version of Psi. If you are using an outdated version, use an updated version. If you are not using an outdated version, show me the first five line of your output file and the debug information at the end of your output file.
Technical Details:
As for your error message. “has no attribute Vvals” means that the sample is trying to access the Vvals method of an object that doesn’t have a Vvals method. But wfn.oeprop has a Vvals method in the latest version of Psi, and I would assume that is the Vvals call that’s generating the error. So as long as you’re using the latest version of Psi, we have a paradox.
That said, I’m still not sure you are using the latest version of Psi. The first clue is in the error message itself. Your error message is about “builtin_function_or_method”. If you have the latest version of Psi and the bad Vvals call is in the input file itself, the error message would read “psi4.core.OEProp”.
Assume that the bad Vvals call is somewhere else in the code. I need to figure out where the bad call is. The first step in doing that is for me to have a complete copy of the error message. In recent versions of Psi, right after the error message, there is some additional debug information that would help me. It starts “Printing out the relevant lines from the Psithon --> Python processed input file:”. If you see this information, please give it to me. If you do not see this information, you are not using the correct version of Psi.