OPTIMADE client generates malformed queries

[ml-evs]

Describe the bug
At some point, the OPTIMADE client in this repo was linted (presumably) and f'?response_fields="{response_fields}"...' was replaced with f'?response_fields={response_fields!r}', which generates query parameters with the wrong (according to the OPTIMADE spec, at least) kind of quotes:

pymatgen/pymatgen/ext/optimade.py

Line 316 in ebec849

url = join(resource, f"v1/structures?filter={optimade_filter}&{response_fields=}")

This renders the client useless, as every request has such malformed queries.

I'm happy to fix this (will make a PR straightaway), but please let me know if this could be released before the end of the week --- if not I will have to adjust the pymatgen OPTIMADE tutorials that are being delivered at a conference on the 28th Feb.

[ml-evs]

(same thing also applies to string queries within the filter query parameter)

[janosh]

@ml-evs Sorry! That was my fault. We can definitely make a release before week's end. Thanks for #2853! 🙏

[ml-evs]

No problem, and thanks! Also found another bug where chemical_formula_hill was being passed incorrectly in queries (instead duplicating chemical_formula_anonymous).

My own client at https://www.optimade.org/optimade-python-tools/latest/getting_started/client/ is getting pretty mature and could probably integrated here... (already supports pymatgen Structure output, obeys all the standardized metadata we have for delaying requests, async queries over providers, custom callbacks for e.g., saving/storing in databases) Extra deps would be httpx and rich, could split it into a namespace package of optimade-python-tools if there is any interest.

[janosh]

My own client at https://www.optimade.org/optimade-python-tools/latest/getting_started/client/ is getting pretty mature and could probably integrated here... (already supports pymatgen Structure output, obeys all the standardized metadata we have for delaying requests, async queries over providers, custom callbacks for e.g., saving/storing in databases)

That sounds great! 👍

[janosh]

Extra deps would be httpx and rich, could split it into a namespace package of optimade-python-tools if there is any interest.

I recommend coordinating with @munrojm on that but I'd be happy to help/act as reviewer if we go ahead.