Comments (10)
I agree that this a problem but making a list of reserved field names in the variables
dictionary is not a robust solution, because you don't know exactly which names you want to add to the standard in future.
It would be better to only allow for some freedom with names in specific places to avoid such issues, e.g.
variables
: only allow names that are set in the standardother_variables
: anything goes
This way, you can extend the schema easily with names in variables
without causing collisions.
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@tovrstra Can you type a small snippet in a PR to this effect?
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Should I put it in the main README.md
? I'll invent a preliminary list of approved names for variables
.
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Would it make more sense to go into the Variables.md
and change that name as well?
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ok
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Have to go now though.
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Would this be best served as outputs from a workshop discussing necessary reserved fields? Should we offer some whitelisted fields instead that we will never use, so that applications could extend the format?
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It would also be an option to whitelist fields with a prefix, e.g. anything that starts with custom
or extra
. It seems not as clean as a separate dictionary, but that is mostly a matter of taste.
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In QCArchive we added a single extras
field that was whitelisted. This seems to work out well in all of our use cases. This is in line with other comments, but any thoughts on making it official?
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extras
field has worked great for psi, and it's easy to remember. And not too hard to migrate a field from first-class into extras. +1 on making it official.
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Related Issues (20)
- Multiple conformations in a single file? HOT 16
- Chemical identity information for non-QM packages HOT 35
- Suggestion: support for YAML file format HOT 5
- Request wavefunction data returns HOT 11
- Multi-method properties HOT 8
- Basis issue orderings HOT 5
- Version 1 HOT 2
- molecule extensions for zmat and efp
- ordering of lists in Molecule schema HOT 10
- Bot Integration
- move "schema_*" fields into molecule schema HOT 1
- add schema fields to molecule HOT 3
- Wavefunction data HOT 7
- For CCSD(T) add separate entry for (T) contributions to cc_properties HOT 2
- QCSchema with PBC? HOT 22
- Charges (AKA populations) HOT 2
- Keeping QCSchema in sync with QCElemental HOT 20
- multipole storage HOT 3
- Additional tensorial properties: pair with QCEl#241 HOT 2
- C-compatible QCSchema implementation HOT 7
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