Curation Tools - Githubissues

MolSSI-BSE / basis_set_exchange

A repository for quantum chemistry basis sets

https://molssi-bse.github.io/basis_set_exchange/

BSD 3-Clause "New" or "Revised" License

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Curation Tools #34

Open bennybp opened 5 years ago

bennybp commented 5 years ago

A decent set of curation tools needs to be created, including command line interfaces.

The main task for curation is adding a simple basis set. Other tasks could include subtracting basis sets and some cleanup.

A lot of the functionality is written already in 'curate', but needs cleanup and a sane API.

Tools to be added to the library and CLI

[ ] Make/apply CSV files with data (for easier bulk editing)
[ ] Finding duplicate atoms in other basis sets/versions

Tools not yet added to the library/CLI (but I have scripts lying around)

[ ] Adding a basis set needs to be added to the bsecurate cli
~~[X] Splitting a JSON file into 2 or more based on elements~~
- Should not be needed anymore
[ ] Composing an element file from components
[ ] Composing a table file from element files

bennybp commented 5 years ago

Function for adding a basis set finished in commit a0f4eca22214b2b4ffdecb1527ab85a18115eb29