Add Spin/Charge to KNOWN_INPUTS#189
Add Spin/Charge to KNOWN_INPUTS#189JonathanSchmidt1 wants to merge 13 commits intometatensor:mainfrom
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Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
These validate the TensorMap metadata for system-level charge and spin inputs when check_consistency=True: single block, per-system samples, no components, correct property name, no gradients. Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
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There is no distinction between stuff that can be used an inputs and stuff that can be produced as outputs, and everything lives in |
Thank you for the review. Than I will put everything back into outputs. |
Drop charge as a standard name. Rename spin to spin_multiplicity everywhere (C++ registration, validation, tests, docs). The ASE info key remains atoms.info["spin"] for user convenience. Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
Format long ModelOutput line per ruff. Add spin_multiplicity to QUANTITY_DIMS in units.cpp as a dimensionless quantity to avoid unknown-quantity warning. Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
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@Luthaf I removed the charge part and switched to spin-multiplicity as requested. Please let me know if it looks good now. |
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Adds Spin/Charge to KNOWN_INPUTS (ase integration in another PR)
and a respective test/docs.
_check_outputs also seems to be used for checking inputs with check consistency so I asked claude to add respective checks ...
Not sure if we want separate docs for inputs but i imagine also with support for FlashMD and momenta inputs it might be nice to separate it.
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