Hello everyone,
I am trying to run the py file given in the tutorials for solvation energy in 2023 version [(
https://docs.quantumatk.com/manual/Types/SolvationEnergy/SolvationEnergy.html#NL.Analysis.SolvationEnergy.SolvationEnergy ) and I am getting name error. So What I do to solve the error?
# Set minimal log verbosity
setVerbosity(MinimalLog)
# Define elements
elements = [Nitrogen, Hydrogen, Hydrogen, Hydrogen]
# Define coordinates
cartesian_coordinates = [[ 0. , 0. , 0. ],
[ 1.06999992324 , 0. , 0. ],
[-0.35666664108 , 0. , -1.008805602123],
[-0.35666664108 , -0.873651278919, 0.504402801062]]*Angstrom
# Set up configuration
configuration = MoleculeConfiguration(
elements=elements,
cartesian_coordinates=cartesian_coordinates
)
#----------------------------------------
# Basis Set
#----------------------------------------
basis_set = [
BasisGGAPseudoDojo.Hydrogen_High,
BasisGGAPseudoDojo.Nitrogen_High,
]
solvation_parameters = CosmoSolvationParameters(
solvent_dielectric_constant=2.3741,
solvent_surface_tension=27.9*dyne/cm
)
calculator = LCAOCalculator(
basis_set=basis_set,
solvation_parameters=solvation_parameters
)
# Set the calculator
configuration.setCalculator(calculator)
configuration.update()
nlsave('ammonia_toluene.hdf5', configuration)
# Optimize the geometry
optimized_configuration = OptimizeGeometry(
configuration=configuration,
trajectory_filename='ammonia_toluene.hdf5'
)
nlsave('ammonia_toluene.hdf5', optimized_configuration)
# Calculate the solvation energy
solvation_energy = SolvationEnergy(
configuration=optimized_configuration
)
nlsave('ammonia_toluene.hdf5', solvation_energy)
------------------------------------------------------
+------------------------------------------------------------------------------+
| |
| QuantumATK® |
| |
| Version: T-2022.03 for Windows and Linux [Build 17f5b1eb610] |
| |
| Copyright © 2004-2023 Synopsys, Inc. |
| |
| This software and all associated documentation are proprietary to |
| Synopsys, Inc. This software may only be used pursuant to the |
| terms and conditions of a written license agreement with Synopsys, |
| Inc. All other use, reproduction, modification, or distribution of |
| this software is strictly prohibited. |
| |
+------------------------------------------------------------------------------+
Traceback (most recent call last):
File "/opt/home/Akash/Zigzag/dd_chk/dd_chk.py", line 27, in <module>
solvation_parameters = CosmoSolvationParameters(
NameError: name 'CosmoSolvationParameters' is not defined
Traceback (most recent call last):
File "/opt/home/Akash/Zigzag/dd_chk/dd_chk.py", line 27, in <module>
solvation_parameters = CosmoSolvationParameters(
NameError: name 'CosmoSolvationParameters' is not defined
Traceback (most recent call last):
File "/opt/home/Akash/Zigzag/dd_chk/dd_chk.py", line 27, in <module>
solvation_parameters = CosmoSolvationParameters(
NameError: name 'CosmoSolvationParameters' is not defined
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6
