qca-dataset-submission
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openforcefield
Data generation and submission scripts for the QCArchive ecosystem.
Right now we are rerunning all failed jobs which would be a burden on compute if we keep on resubmitting SCF failures every day. May be we can selectively resubmit...
A user recently pointed out on bespokefit tracker about the speed-up of xtb with intel mkl libraries, I think we can update our worker envs for xtb with mkl since...
Dataset tracking and management for: OpenFF Gen 2 Torsion Set 1 Roche 2 OpenFF Gen 2 Torsion Set 2 Coverage 2 OpenFF Gen 2 Torsion Set 3 Pfizer 2 OpenFF...
Dataset tracking and management for: OpenFF Fragmenter Validation 1.0 Status updates and discussion on this dataset will take place here.
Dataset tracking and management for: OpenFF Substituted Phenyl Set 1 (v1.0) Status updates and discussion on this dataset will take place here.
These jobs had errors or were incomplete in the following data sets - **'OpenFF Gen 2 Opt Set 4 eMolecules Discrepancy':** IDs for 5 Errors: 18435692 18436178 18436876 18436926 18437240...
For `OpenFF Gen 2 Torsion Set` series, so far there are 19 error jobs. Here I attach the list of error jobs for further fix. ``` TorsionDriveRecord(id='18045372', status='ERROR') TorsionDriveRecord(id='18045425', status='ERROR')...
## Description Currently if the CI validation logic encounters a molecule it cannot successfully parse it fails ungracefully, see [here](https://github.com/openforcefield/qca-dataset-submission/runs/2386426071) for example. It would be useful if the [try, except...
Proposed by @mkgilson with support from @davidlmobley and @jchodera. A dataset or set of datasets with drug- or lead-like compounds from drug discovery campaigns is of interest for benchmarking studies....
Originally reported and suggested by @jthorton. We currently have no iodines on our basis set benchmarking dataset "OpenFF Theory Benchmarking Set v1.0". It might be preferable to add a few...
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Data generation and submission scripts for the QCArchive ecosystem.