D16ERG
commented
3 years ago The error seems Dear Bryan,
The above error has been resolved. When the current parameterization finishes; I will closed this issue.
Kind regards,
Didier
Closed D16ERG closed 3 years ago
D16ERG
commented
3 years ago The error seems Dear Bryan,
The above error has been resolved. When the current parameterization finishes; I will closed this issue.
Kind regards,
Didier
misterbrandonwalker
commented
3 years ago No need to close, I have not finished final tests. I believe it is fixed, but waiting for QM to finish so I can double check everything :)
On Fri, Sep 17, 2021 at 9:22 AM D16ERG @.***> wrote:
The error seems Dear Bryan,
The above error has been resolved. When the current parameterization finishes; I will closed this issue.
Kind regards,
Didier
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misterbrandonwalker
commented
3 years ago Fixed
misterbrandonwalker
commented
3 years ago Please pull latest version
Dear Bryan,
While parameterizing hexamethylated maltose; Poltype encountered an error during the creation of fragmented jobs. The IndexError is somehow related to the setup of torsions. The exact output of this error is not visible in the logs but instead visible in the terminal:
Traceback (most recent call last): File "/home/didier/poltype/PoltypeModules/poltype.py", line 1937, in RunPoltype poltype.main() File "/home/didier/poltype/PoltypeModules/poltype.py", line 1154, in main params= self.GenerateParameters() File "/home/didier/poltype/PoltypeModules/poltype.py", line 1789, in GenerateParameters equivalentrotbndindexarrays,rotbndindextoringtor=frag.SpawnPoltypeJobsForFragments(self,rotbndindextoparentindextofragindex,rotbndindextofragment,rotbndindextofragmentfilepath,equivalentrotbndindexarrays,rotbndindextoringtor,equivalentrotbndindexmaps) File "/home/didier/poltype/PoltypeModules/fragmenter.py", line 676, in SpawnPoltypeJobsForFragments equivclasskey=torgen.get_class_key(poltype,equivparenttor[0],equivparenttor[1],equivparenttor[2],equivparenttor[3]) IndexError: list index out of range
The relevant poltype job has been compressed and uploaded to wetransfer. It is temporarily available at: https://we.tl/t-DeUR4GIGZh Can you make sense out of it?
Kind regards,
Didier