2020-07-01 `openff-evaluator` Meeting notes

Big picture issues

Simon

• Data model for output data probably the messiest place right now; hard to standardize these yet

  • performance a problem as well, since many objects get shuttled around and replicated on dask workers

  • serialization/deserialization across network a bottleneck

  • provenance info duplicated and shuttled around too, adding to problem

  • we want to figure out a satisfying solution for provenance that meets our performance needs

pAPRika

Simon

• Issue on TSCC with filesystem writes (#224)

  • Could address with retry wrapping around components at each layer (protocol, individual dask steps, etc.)

  • we already do aggressive checkpointing, so this shouldn’t be a huge waste as a compensation for filesystem issues

    • need to verify coverage of checkpointing
      

• The pAPRika PR is getting unwieldy, and currently have to manually keep it in sync with mainline branch

  • may help to split paprika components out as a separate repo that isn’t highly coupled to evaluator

  • David Dotson will touch base with Jeffry Setiadi on whether this solution works for him next

Development workflow

Simon

• Numpy docstrings

• black / flake8 for formatting / linting

• Try to keep PRs under 500 lines of changes; not always possible

Good first issue

Simon

• AttrsXXX (#226) should go all in on pydantic. Issue should be adjusted accordingly