Hi,
I am trying to run a DE GSM using Orca as the calculator, but running into an error about 'multiplicity not defined'.
I am using SGE as my scheduler and have edited orca.py appropriately. When I run the submit script (attached) and ostart (attached), I get the following error (error file attached):
File "/cluster/home/tanoury/.local/lib/python3.7/site-packages/pyGSM-0.1-py3.7.egg/pygsm/level_of_theories/orca.py", line 34, in write_input_file
inpstring += '\n*xyz {} {}\n'.format(self.charge, multiplicity)
NameError: name 'multiplicity' is not defined
Hi, I am trying to run a DE GSM using Orca as the calculator, but running into an error about 'multiplicity not defined'.
I am using SGE as my scheduler and have edited orca.py appropriately. When I run the submit script (attached) and ostart (attached), I get the following error (error file attached):
File "/cluster/home/tanoury/.local/lib/python3.7/site-packages/pyGSM-0.1-py3.7.egg/pygsm/level_of_theories/orca.py", line 34, in write_input_file inpstring += '\n*xyz {} {}\n'.format(self.charge, multiplicity) NameError: name 'multiplicity' is not defined
Jerry error_file.22575138.txt ostart.txt pygsmDE-submit.sh.txt