[Database] Compilation and upload to repo

theochem / AtomDB

An Extended Periodic Table of Neutral and Charged Atomic Species

http://atomdb.qcdevs.org/

GNU General Public License v3.0

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[Database] Compilation and upload to repo #8

Closed gabrielasd closed 5 months ago

gabrielasd commented 9 months ago

Compiled datasets:

[x] nist
[x] slater
[x] numeric
[x] gaussian
[x] hci

gabrielasd commented 7 months ago

Hi @maximilianvz we are almost at the point where we just need to compile the database. Could I ask your help also with this? Maybe you could compile the nist or numeric datasets? If yes, I can explain how to do it. Also, each dataset is a bit particular, and I don't think we have well established instructions to developer for how to do this, so feedback from experience is very useful.

maximilianvz commented 7 months ago

Sure, @gabrielasd, I'd be happy to take a shot at this. Let me know what you think the best way to explain the process is (e.g., GitHub, email, Zoom, etc.).

gabrielasd commented 7 months ago

Great! I'll open an issue for the nist dataset an describe the steps there. Thanks @maximilianvz