2020-04-29 Wagner Dotson QCFractal Initial Priorities

Date

Apr 29, 2020

Identify discrete steps for Dotson to start learning about QCFractal infrastructure, to get him to gain capabilities to meet project needs.

Item	Notes

Item

Notes

Initial steps

Dotson should:

Attend QCF meetings
Get SSH access to QCA central instance
Learn about how to manage jobs (submission, deletion, reprioritization, updating) from Pritchard/Smith
Talk to Horton about basic quality-control requirements checklist for submitted datasets (CMILES, WBO requesting, etc)
Learn how to modify/submit datasets (though, it sounds like Pritchard does some amount of manual work that may continue requiring his domain expertise)
- Currently done here https://github.com/openforcefield/qca-dataset-submission/
Learn about backend to the extent that you could host compute on new resources if needed
Learn about backend to the extent that you could help separate the Fractal from QCFractal

We will bring up OSG engagement in a few weeks, once we have more time.