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hackingmaterials / matminer

Data mining for materials science
https://hackingmaterials.github.io/matminer/
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Suggestion: OPTIMADE data retriever #875

Open ml-evs opened 2 years ago

ml-evs commented 2 years ago

Hi devs, would there be any interest in an OPTIMADE data retriever built into matminer? This would enable access to crystal structures from a growing list of ~15 providers) (including several already supported, e.g., AFLOW, MP, etc). The main benefit would be that new databases that come online (that also implement OPTIMADE) would be immediately accessible without requiring any additional code.

There is currently some rudimentary support for querying OPTIMADE APIs within pymatgen itself (see pymatgen.ext.optimade), with a more fully-featured client available in optimade-python-tools (disclaimer: I am a lead dev/maintainer) that will do async downloads, filtering and automatic implementation discovery.

If this is desired (and you are happy to take on a extras_require dependency on the aforementioned package), I'm happy to make a PR and push forward the development on the optimade-python-tools side so that the code implementation here should be fairly minimal.

Let me know what you think!

janosh commented 2 years ago

@ml-evs Just wanted to stop by to say: love the work you're doing on OPTIMADE!