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I ran Arkane (through ARC) and got this trace-back:
Traceback (most recent call last):
File "/home/william.d/Code/ARC/ARC.py", line 69, in <module>
main()
File "/home/william.d/Code/ARC/ARC.py", line 65, in main
arc_object.execute()
File "/home/william.d/Code/ARC/arc/main.py", line 664, in execute
skip_nmd=self.skip_nmd,
File "/home/william.d/Code/ARC/arc/processor.py", line 161, in process_arc_project
statmech_adapter.compute_thermo(kinetics_flag=False, e0_only=species.e0_only)
File "/home/william.d/Code/ARC/arc/statmech/arkane.py", line 166, in compute_thermo
plot=False)
File "/home/william.d/Code/ARC/arc/statmech/arkane.py", line 340, in run_statmech
raise e
File "/home/william.d/Code/ARC/arc/statmech/arkane.py", line 332, in run_statmech
statmech_job.execute(output_directory=arkane_output_path, plot=plot)
File "/home/william.d/Code/RMG-Py/arkane/statmech.py", line 291, in execute
self.load(pdep, plot)
File "/home/william.d/Code/RMG-Py/arkane/statmech.py", line 695, in load
optical_isomers_read, symmetry_read, point_group_read = statmech_log.get_symmetry_properties()
File "/home/william.d/Code/RMG-Py/arkane/ess/adapter.py", line 202, in get_symmetry_properties
return optical_isomers, symmetry, pg.point_group
UnboundLocalError: local variable 'optical_isomers' referenced before assignment
On this lineoptical_isomers is only defined if the above condition is true, and is not defined otherwise.
How To Reproduce
This is the input file used for ARC:
project: run2
level_of_theory: CBS-QB3
compute_thermo: true
allow_nonisomorphic_2d: True
species:
- label: 'OH'
smiles: '[OH]'
- label: 'H2O'
smiles: 'O'
- label: 'hexyl'
smiles: '[CH2]CCCCC'
- label: 'hexene'
smiles: 'C=CCCCC'
reactions:
- label: "OH + hexyl <=> H2O + hexene"
ts_xyz_guess:
- |
C -4.63348110 -1.82712873 0.07491964
H -4.63361931 -2.89708527 0.06407507
H -3.94798874 -1.46304379 -0.66159045
H -5.61717432 -1.46808634 -0.14497755
C -4.20408350 -1.32795465 1.46703351
H -3.22039072 -1.68697900 1.68692450
H -4.20395989 -0.25799300 1.47788501
C -5.19068242 -1.85196270 2.52706503
H -5.19076266 -2.92192175 2.51625455
H -6.17437597 -1.49299294 2.30711259
C -4.76140129 -1.35273238 3.91921005
H -4.76134670 -0.28277204 3.93004999
H -3.77769712 -1.71171135 4.13914324
C -5.74804453 -1.87678658 4.97920345
H -5.74804986 -2.94673933 4.96837672
H -6.73174866 -1.51782719 4.75920244
C -5.31887645 -1.37756108 6.37138205
H -4.55004540 0.02347956 6.51980114
H -5.53326765 -1.96473097 7.23979811
O -3.86025180 1.28042445 6.65326912
H -3.66612881 1.44212132 7.57944521
Expected Behavior
We a expected Arkane not to crash.
Installation Information
Describe your installation method and system information.
OS (include version if known): (Linux)
Installation method: (e.g. installation from source, with anaconda)
The text was updated successfully, but these errors were encountered:
I think you might have this output from Arkane in your logs somewhere:
Symmetry algorithm errored when computing point group
for log file located at [...].
Manually provide values in Arkane input.
given that the try command that the line you linked to does not have an except block, I believe this exception being raised is a (rather hamfisted) way of informing you that the call to symmetry failed.
Could you try triggering a similar calculation that would call out to symmetry in pure Arkane?
Bug Description
I ran Arkane (through ARC) and got this trace-back:
On this line
optical_isomers
is only defined if the above condition is true, and is not defined otherwise.How To Reproduce
This is the input file used for ARC:
Expected Behavior
We a expected Arkane not to crash.
Installation Information
Describe your installation method and system information.
The text was updated successfully, but these errors were encountered: