Automate the data dump updates in mendeleev-data

[lmmentel]

Currently updates to the mendeleev-data repo are done manually but the export should be triggered every time the package is release or published to PyPI.

[jkshenton]

Hi! I noticed that the data repo is quite out of sync - are you going ahead with this automation. I think it would be very useful!

[lmmentel]

Hi @jkshenton, good question. I looked into automating the process some time ago but there was more complexity than I expected so I put it on hold. I kept the issue open in case someone would like to pick it up.

If you need the latest data you could export it yourself, following the docs. You'll get all tables in all formats.

Could you share a bit more context on what's your use case? I would like to understand how you plan to use the data if it was available from mendeleev-data repo.

[jkshenton]

Thanks for the pointer - maybe I'll do that (use mendeleev itself)! I'm thinking of a standalone library to process NMR-related tensors and want a reliable source of nuclear properties. I was thinking to grab the raw data from here and then just export the relevant bits to be bundled with the NMR tensor library. If I can instead have a script using the mendeleev API directly to do this exporting, then I can use that as part of the build process.

[lmmentel]

Very useful context. In case you're building in python you could take mendeleev as dependency and fetch the data either per element or whole tables depending on what you need. For example, you can use

• element() method to fetch a specific element data as a structured object
• use SQLAlchemy with ORM directly since mendeleev exposes all the internals
• use fetch_table method to grab a whole table into pandas Dataframe

I tried to describe the different modes (except ORM) in the docs but let me know if you would to explore any of the options further.