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dump functions for QM input files #39

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tovrstra opened this issue Jan 25, 2019 · 5 comments
Closed

dump functions for QM input files #39

tovrstra opened this issue Jan 25, 2019 · 5 comments
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@tovrstra
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We could use the input spec based on MOLSSI schema

@FarnazH
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FarnazH commented Jul 5, 2020

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

@tovrstra
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tovrstra commented Jul 9, 2020

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

@wilhadams
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@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
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@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
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tovrstra commented Aug 5, 2020

closed in favour of #43.

@tovrstra tovrstra closed this as completed Aug 5, 2020
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