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openforcefield / openff-bespokefit

Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
https://docs.openforcefield.org/bespokefit
MIT License
59 stars 9 forks source link

Make the generating bespoke QC data more verbose #165

Open xiki-tempula opened 2 years ago

xiki-tempula commented 2 years ago

For the case of using DFT for openff-bespokefit the step of enerating bespoke QC data is quite slow and I think this could be more verbose. I would imagine that this step is doing dihedral scan, so the program could echo that it is now doing dihedral 1 and 5 dihedrals left to be done.

jthorton commented 2 years ago

Hi @xiki-tempula yes when using QM via psi4 it can be very slow! and we do log what each worker is doing in a celery-log which might help you see whats going on, if you use the openff-bespoke executor run command you can add --directory bespoke-executor to it which will make Bespokefit run in the chosen directory rather then a temporary folder which will allow you to monitor the log files. I think it could be a good idea to add a progress bar to the run entry point though I will look into this.