Patrick Huck

Results 46 comments of Patrick Huck

@tsmathis @munrojm I think, in its current form, the two additional dependencies could be removed from `emmet-builders/setup.py` since they're already included in `emmet-core[all]` in `install_requires`. I'll leave it up to...

@tsmathis @orionarcher yes, we are already running 3.10 in production and numpy has already dropped 3.9 support. I think we're safe to move on, too 😄

@orionarcher added `transport-analysis` in #1066 and merged it into `main`.

In addition to the comments by @tsmathis, I'd like to go through the indexes that we need to make sure are built for the most common queries to be performant....

Great, thanks! I added the indexes. Are all query operators for the summary collection covered by indexes now?

Ok great. I've added the index on `coord_hash` too. Are there any `mp-api` client changes necessary that we should be aware of?

Adding `openbabel-wheel` as a dependency might be an option despite being an unofficial repo (see [later comment](https://github.com/openbabel/openbabel/issues/2571#issuecomment-1911865606) in the issue that @Andrew-S-Rosen linked).

@mjwen yes, I decided to merge this yesterday. It sounded from the PR as if it shouldn't make a difference for the data. The build validation with our next release...

For anyone interested in this PR, I started maintaining this (and more) through the [flask-mongorest-mpcontribs](https://pypi.org/project/flask-mongorest-mpcontribs/) package.

We still need to keep some level of restriction on the list length in place but I [raised it](https://github.com/materialsproject/emmet/commit/88c6a9420e83b03c9c4a876b88eb5ff5823aece7) to 60 characters with the deployment a few days ago. That...