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Describe the bug
I was running CBS-QB3 calculation for some species. The last species that appears in arc.log was this one: [O]C=CC=C=CO : Species C5H5O2[43] is not oriented correctly around pivots [3, 4], searching for a better conformation...
Traceback (most recent call last):
File "/home/nellymitnik/Code/ARC/ARC.py", line 69, in <module>
main()
File "/home/nellymitnik/Code/ARC/ARC.py", line 65, in main
arc_object.execute()
File "/home/nellymitnik/Code/ARC/arc/main.py", line 621, in execute
skip_nmd=self.skip_nmd,
File "/home/nellymitnik/Code/ARC/arc/scheduler.py", line 508, in __init__
self.schedule_jobs()
File "/home/nellymitnik/Code/ARC/arc/scheduler.py", line 670, in schedule_jobs
self.check_scan_job(label=label, job=job)
File "/home/nellymitnik/Code/ARC/arc/scheduler.py", line 2858, in check_scan_job
original_xyz=self.species_dict[label].final_xyz,
File "/home/nellymitnik/Code/ARC/arc/job/trsh.py", line 1509, in scan_quality_check
actions = {'change conformer': conf_xyzs[min_index]}
IndexError: list index out of range
How to reproduce
Try running the following input file using main branch at commit:dfe93ddcb3ac12e5f656b71b8b8397031a9e4913
allow_nonisomorphic_2d: true
job_memory: 50
job_types:
bde: false
conformers: true
fine_grid: true
freq: true
irc: false
opt: true
rotors: true
sp: true
level_of_theory: CBS-QB3
project: xmr_2045_p_NPS_summary
ts_adapters:
- AutoTST
- heuristics
species:
- adjlist: |
multiplicity 2
1 O u0 p2 c0 {5,S} {12,S}
2 O u1 p2 c0 {6,S}
3 C u0 p0 c0 {4,S} {6,D} {8,S}
4 C u0 p0 c0 {3,S} {7,D} {9,S}
5 C u0 p0 c0 {1,S} {7,D} {10,S}
6 C u0 p0 c0 {2,S} {3,D} {11,S}
7 C u0 p0 c0 {4,D} {5,D}
8 H u0 p0 c0 {3,S}
9 H u0 p0 c0 {4,S}
10 H u0 p0 c0 {5,S}
11 H u0 p0 c0 {6,S}
12 H u0 p0 c0 {1,S}
label: C5H5O2(43)
xyx:
C5H5O2[43] optimized at cbs-qb3
O 1.85100000 3.27567300 -1.97364800
O 2.96009800 0.97523700 -0.60482900
C 1.03167200 -0.25672900 0.03651400
C 0.06790000 0.62168800 -0.48165900
C 0.83887700 3.07736700 -1.08949200
C 2.44496000 0.02398400 -0.01787000
C 0.31223100 1.90681000 -0.81496400
H 0.72389500 -1.22877400 0.40681900
H -0.92792700 0.21675300 -0.66267100
H 0.48194500 3.99563700 -0.63128300
H 3.09396300 -0.70067200 0.50878400
H 2.36769900 2.45075600 -1.97319700
Expected behavior
I expect that ARC can catch this type of error and skip the calculation for the problematic species.
The text was updated successfully, but these errors were encountered:
Describe the bug
I was running CBS-QB3 calculation for some species. The last species that appears in
arc.log
was this one:[O]C=CC=C=CO
:Species C5H5O2[43] is not oriented correctly around pivots [3, 4], searching for a better conformation...
How to reproduce
Try running the following input file using main branch at commit:dfe93ddcb3ac12e5f656b71b8b8397031a9e4913
xyx:
Expected behavior
I expect that ARC can catch this type of error and skip the calculation for the problematic species.
The text was updated successfully, but these errors were encountered: