Simple schema examples #40
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| calcinfo_properties = {} | ||
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| calcinfo_properties["calcinfo_nbasis"] = { |
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Do we need to duplicate calcinfo in the key name if it's already in the filename and the struct name?
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Keep in mind the structure is flattened. The python is just there to help build out a structure instead of writing a single 5k line schema.
| "description": "The number of molecular orbitals for the computation." | ||
| } | ||
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| calcinfo_properties["calcinfo_nalapha"] = { |
| "type": "number", | ||
| "multipleOf": 1.0, | ||
| "description": "The number of beta electrons in the computation." | ||
| } |
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Does something like reference (RHF/UHF/ROHF) go in calcinfo_properties or scf_properties? I guess I am not clear on the border where different steps in a computation get news instances of the schema. For example, you may run the SCF step with ROHF but then CCSD with UHF, and if both SCF/CCSD steps are part of the same instance, something (like the reference) needs to be present in multiple places.
This is related to the discussion about properties (HF vs. CCSD dipole moment); I think the same thing applies.
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I'm not sure there is a clear line yet. To me, I think thats a single computation. I kind of feel those specification might come in method as the choice to use ROHF SCF/UHF CCSD is a user setting. properties seems to be purely as the result.
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Can/should we also include the logfiles from which those JSONs were created? |
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@langner Its an option to output, I didn't want to clutter up the examples or start introducing program specific data yet. |
Understood. Another option would be to reference one of cclib's unit test logfiles. |
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Good point, can we do this once we stabilize a bit on what the schema looks like. The current iteration is fairly straight forward to autogenerate from existing programs. |
Description
Provide a few simple, schema examples as requested in #39. Again, these are not meant to be complete, but a place to spur further discussion.