Week 7: Admin, Python distribution, testing

Published: 07/13/2023


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.


Check-in Questions

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.