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ValueError: could not convert string to float: 'Polarization' #298

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heman3333 opened this issue May 31, 2024 · 0 comments
Open

ValueError: could not convert string to float: 'Polarization' #298

heman3333 opened this issue May 31, 2024 · 0 comments

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@heman3333
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Post-processing to get the dipole moments
Traceback (most recent call last):
File "/home/pc2/system/forcebalance/studies/test/example.tmp/Liquid/iter_0000/298.15K-1.0atm/npt.py", line 727, in
main()
File "/home/pc2/system/forcebalance/studies/test/example.tmp/Liquid/iter_0000/298.15K-1.0atm/npt.py", line 428, in main
prop_return = Liquid.molecular_dynamics(**MDOpts["liquid"])
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/pc2/anaconda3/envs/forcebalance/lib/python3.12/site-packages/forcebalance/tinkerio.py", line 1013, in molecular_dynamics
ecomp[key] = [float(s[-2])*4.184]
^^^^^^^^^^^^
ValueError: could not convert string to float: 'Polarization'
I was doing test on the preexisting studies and ended up with this error.

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