Avoid using number of processes in confermers job#693
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NellyMitnik wants to merge 1 commit intomainfrom
Open
Avoid using number of processes in confermers job#693NellyMitnik wants to merge 1 commit intomainfrom
NellyMitnik wants to merge 1 commit intomainfrom
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While working on 2-nbutylfuran:
CCCCC1=CC=CO1for a BDE job, some Gaussian jobs weren't computed (such as SP jobs) due to using a pipe.An example line:
Running local job array (**pipe**) conformer18 (a3503) using gaussian for nbutylfuran_BDE_8_21_A.At the same time, furfuryl:
OCC1=CC=CO1, converged and the pipe wasn't used.An input file in txt format is attached in order to reproduce this issue.
input.txt
To overcome this, in job/adapter.py, the number of conformers before increasing the number of processes, was increased from 10 to 100.