General updates | Introduce Diego KCJ – Diego will be the new project manager. Will handle more of the day-to-day management and setting of goals. I’m handing off my credentials/logins to him. This will probably come with some different hierarchy of meetings/work, will evolve over the next few months as Diego gets up to speed. DN – KCJ mentioned below that she used the initial years learning lessons about how this project could work, and you’ve done a great job of passing on this information to me. From my perspective as a new member I’m really impressed at everything that’s been done - Congratulations. My background is as a physicist and having worked in molecular biophysics. I’m also earning an MBA, so I may be fairly technical in how the project should be carried out. At the same time, I’d like to learn the way the project is working and figure out how to incorporate more formal project management without causing any earthquakes. I’m excited to use OpenFF as a doorway back into science. JW – We have some closed channels for internal communication to make certain conversations easier, but please feel free to ask a question at the most public level you feel comfortable asking. We don’t expect anybody to be an expert in OpenFF matter, it takes a long time to pick up all skills relevant for the project. JW – Diego will be 50/50 with us and Open Free Energy, and he will keep an eye open for opportunties to collaborate on common issues. DN – Planning to have a framework that will allow the teams to work separately, but together.
KCJ farewell KCJ – I’m leaving OpenFF to work for OMSF - I’ll be handling more paperwork and high level stuff, will be less involved in the specific goals of OpenFF. I’ll miss being involved in the details of OpenFF, am excited to work at the larger scale of OMSF. I learned a lot working as the initial project manager. One big takeaway is that we should become firmer about rules regarding how we set goals and make decisions. I may have been too nice in not firmly requesting things of others and not to picking up the slack. DM – The big thing here is the decisionmaking process, and ensuring that we know when a decision WILL be made, and when it HAS been made. KCJ – Agree, we’ll need to deal with the complexity of knowing who should be involved, which decisions affect other decisions, and ensuring that decisions are actually reflected in the work we’re doing. Overall I think things have gone well, OpenFF has paved the way for a whole new way of doing science. We’ve been approached by a lot of people asking how they could set up something similar. It’s easy to not realize how successful this has been when we’re focused on our individual tasks, but this really has been a unique success. In the future I think we should prioritize celebrating our successes and meeting up or doing more team-focused activities.
Pavan is taking over QCA dataset prioritization/approval. Dotson will still manage QC compute on Lilac and PRP, and will continue working with MolSSI on development. JW will spend more time on planning/speccing - Be prepared to get labeled as a “primary driver”/“driver” or “approver”/“stakeholder” on tasks that you’re involved in JW – I will start going through the roadmap and add solid specs to vague items, say what’s an MVP and what would be nice on top of the MVP. I’ll also start adding drivers and stakeholders to each item – at least one driver and one approver, and as many stakeholders as needed. The approver will need to approve plans, decisions and review any proposed changes suggested by the (primary) driver. This aims to remove any ambiguities for decision making processes and persons responsible for them. Discussing, planning and decision making may take place in meetings, on Confluence, etc, wherever it’s suitable for the project and team in question. JW – As I’m updating the roadmap, you may expect that I will ping you in the process if I think you are the best person to drive the project or act as an approver.
Toolkit 0.10.2 and plans for 0.11.0 Interchange adoption JW – How to use Interchange in production? We want to use Interchange to output the system from the toolkit in the future. We are struggling with finding the best way to get feedback on Interchange. Simon had some thorough comments and Matt and I are meeting later on to discuss it. This may or may not be included in 0.11.0, depending on how we decide to proceed.
DM – Lots of interest/use of bespokefit that isn’t being talked about on public channels. DM – I’m teaching a class that touches on CADD, we’re using lots of the OpenFF stack for it, it’s working well on Google Collab (except some OpenMM issues) JW – OE CUP in March JW – OE CUP goes as planned in March, not sure how travel will look like, but it might be a good opportunity to meet in person. Let me know if you plan to attend, I have no intentions at the moment, but I would reconsider it.
DM – We may want to try record some meetings for Lily, especially those involved with higher level planning so she can stay in the loop. She returned to Australia to finish her PhD and there’s a time zone issue. DN – It’ll be infeasible for me to keep up with all the deep science AND infrastructure of two projects, especially initially. So I’d like to define a cutoff where I am not expected to be involved all the way down to the fundamentals, but where the people who ARE involved that deeply are in contact with me to ensure I have a high-level understanding that’s sufficient to add value to the project.
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