theochem / iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

https://iodata.readthedocs.io/

GNU Lesser General Public License v3.0

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dump functions for QM input files #39

Closed tovrstra closed 4 years ago

tovrstra commented 5 years ago

We could use the input spec based on MOLSSI schema

FarnazH commented 4 years ago

@tovrstra, how is this different from issue #43?

tovrstra commented 4 years ago

43 does not refer to the input spec from MOLSSI but I'm not sure how relevant this is?

wilhadams commented 4 years ago

@FarnazH I'll try to document the qcschema_input schema so that it's relatively simple to dump QM input file info to JSON

PaulWAyers commented 4 years ago

@wilhadams can you make sure that every field that exists in the IOData object exists at least as an optional field in JSON? That way we can use the JSON for long-term storage (though a pickle of the IOData object can still be useful for short-term storage).

(Hat-tip Toon)

tovrstra commented 4 years ago

closed in favour of #43.