This week I was rather unwell. However, I spent my time going over python packaging rules for eventual distribution via PIP, and I looked into alternate ways to fill in the core `yodaStruct` object because of segfaults in d-SEAMS. I am splitting my time now between the C++ core (with my mentor mostly) and the Python (pure and Pybind11) bindings.
What did you do this week?
- Moved `pyseams` into the d-SEAMS organization
- Looked into `ase` atoms and how to read an `xyz` in Python to populate a`yodaStruct`
- Discussed the (re-)design of the readers in D-SEAMS for the bindings
- Started writing some basic `pytest` fixtures, since the data needed will have to be shared across tests
What is coming up next?
- More re-writing of the C++ core
- Adding more tests and continuous integration (I was asked to look into this)
- Understanding more of `ase` and how the Atoms class maps to the d-SEAMS yodaStruct
Did you get stuck anywhere?
No, I was not well, and couldn't raise any PRs this week, but I'm on track, and have discussed the next steps with my mentors.