Deprecate plural outputs, unify inputs and outputs#210
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Luthaf wants to merge 3 commits intometatensor:mainfrom
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Deprecate plural outputs, unify inputs and outputs#210Luthaf wants to merge 3 commits intometatensor:mainfrom
Luthaf wants to merge 3 commits intometatensor:mainfrom
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| If you need other quantities as inputs or outputs, you should use custom | ||
| quantity with a name containing ``::``, such as ``my_code::my_quantity``. For | ||
| such custom quantity, you are free to use any relevant metadata structure, but | ||
| if multiple people are using the same quantity, they are encouraged to come | ||
| together, define the metadata schema they need and add a new section to these | ||
| pages. |
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Should we mention here that they are usually in singular...
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I don't think we have to, we can discuss this whenever a PR comes in. If this becomes an issue we can start having docs for how to add new quantities
| heat_flux | ||
| spin_multiplicity | ||
| feature | ||
| variants |
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| variants | |
| variant |
?
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no, there are multiple variants of the same quantity
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| } else if (base == "position") { | ||
| check_position(value, systems, request); | ||
| } else if (base == "momentum") { | ||
| check_momentum(value, systems, request); | ||
| } else if (base == "mass") { | ||
| check_mass(value, systems, request); | ||
| } else if (base == "velocity") { | ||
| check_velocity(value, systems, request); | ||
| } else if (base == "charge") { | ||
| check_charge(value, systems, request); |
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Do we really need functions for all of them independently? I would say the logic is very similar for most of them, no?
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Yes, but IMO having them as individual functions make it a lot easier to only modify one of them. We already share multiple sub-utility functions to check parts of the TensorMap
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They are now named "standard quantities", and the previous name is deprecated. For backward compatibility, AtomisticModel will automatically transform between the engine requested outputs and the model capabilties, sending warnings if any of them uses deprecated names. For inputs, the engine must opt-in using the new names (since we don't want to duplicate inputs in the systems), and AtomisticModel will transform the provided inputs back to what the model wants internally.
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Standard inputs and outputs are now named "standard quantities"; and all names use the singular version of the word (
massinstead ofmasses)Most of the code in this PR is handling backward compatibility. For outputs, AtomisticModel will automatically transform between the engine requested outputs and the model capabilties, sending warnings if any of them uses deprecated names.
For inputs, the engine must opt-in using the new names (since we don't want to duplicate inputs in the systems), and AtomisticModel will transform the provided inputs back to what the model wants internally.
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