touchpoint_17 Jan 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. Cameron
5. Amjad

Meeting notes

• Matt Thomson suggested we give martini in interchange a try. No theoretical reason not to work.
• Mike is looking into lighter weight cif reader, even though pymatgen is good. He is using gemmi as the base to build on. He is adding integration tests for cif reading. Cameron will upload the files. Missing hydrogens/ deuteriums were discussed. We are unsure if this should be left to the user to handle it. Stephen expressed that we want to catch the cases where the cif reader would not throw an exception even when there is an error in reading (for e.g. when the cif file is in fractional coordinates vs. cartesian coordinates)
• Next week we will review our first test case

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