touchpoint_02 Feb 2024

Agenda

1. Housekeeping and review TODO (15 mins)
2. Review project board (30 mins)
3. Plan next week (15 mins)

Attendees

1. Mike
2. Stephen
3. Steven
4. Amjad
5. Kaushik
6. Yilin

Meeting notes

• Yilin and Kaushik joined the meeting for the first time. They use Orion for most of their MD workflows. If our package can be compatible with Orion, the work will get more use within BMS. Their main motivation is to integrate the Bespoke capability into the openFE workflow. Kaushik or Yilin will create a user story for this
• We reviewed the progress on the mini MVP. The mini MVP will read a molecule from the CIF file, parametrize the FF, build a system, run MD and do basic analytics. The goal is to have the simplest system which works on different compute environments and has all the safety features like testing etc built in. Mike showed that he added the testing framework which currently just tests the import of the python package. Next week he will be adding in the cif reader and test cases for it. BMS will have to test the code on their compute infrastructures (clusters in DPD and Discovery, and rescale)

Action Items

1. Accept Github invite - Mike, Ankit
2. Upload two cif files as input for cif reading integration test for fragmentation issues. The two cif files are two representations of the same crystal structure - one with cartesian cordinates and one with unit cell - Cameron
3. Create a new user story for Bespoke FF integration with OpenFE workflow - Yilin, Kaushik