pyhon in nwchem

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hi,

I have been trying to write some python code in order to control the nwchem calculations. However, it seems to be rather difficult to debug python code written in the python directive of the nwchem input file.

In the cases where the python program for some reason doesn't work, the only error message I receive is the following:



python failed




current input line:
46: task python



With such a little information, it is very difficult to spot the error in the code.
I wonder if any of you know of some way to increase the "debug level" of the python code in order to receive more error messages and thus more easily spot the mistakes.

Thanks in advance

Sincerely

Torstein

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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I would have expected for you to see error messages from python, I do when I run. Could you try one of the simple test cases in src/python/test to see if those complete properly?

Bert



Quote:Torstefj Jan 13th 4:28 pm
hi,

I have been trying to write some python code in order to control the nwchem calculations. However, it seems to be rather difficult to debug python code written in the python directive of the nwchem input file.

In the cases where the python program for some reason doesn't work, the only error message I receive is the following:



python failed




current input line:
46: task python



With such a little information, it is very difficult to spot the error in the code.
I wonder if any of you know of some way to increase the "debug level" of the python code in order to receive more error messages and thus more easily spot the mistakes.

Thanks in advance

Sincerely

Torstein


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