You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
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.
The text was updated successfully, but these errors were encountered:
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.
The text was updated successfully, but these errors were encountered: