David L. Dotson
David L. Dotson
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.
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...
**Credit to @jthorton for bringing this up and offering this solution!** The QCArchive queue is FIFO, so when failed optimizations are error cycled, older submissions jump to the front of...
Once we've merged #176, we'll need to fix our GHA modules `validation.py` and `lifecycle.py` to use `openff.qcsubmit` instead of just `qcsubmit.
Currently, the dataset index page is static and requires manual updates. As part of the STANDARDSv3 implementation, we would like this page's updates to be updated in an automated fashion...
Before merging changes to prod envs, we would like to have a Github Action that installs each prod env and performs a number of basic checks to ensure the components...
We could use [Github Pages](https://pages.github.com/) for this repository as a reporting mechanism for throughput (optimizations completed, which compute resource, etc.). This could get updated at some frequency (daily, twice-weekly, weekly,...