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Add spin_multiplicity as a known quantity#189

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Luthaf merged 1 commit intometatensor:mainfrom
JonathanSchmidt1:spin_charge_inputs
Apr 17, 2026
Merged

Add spin_multiplicity as a known quantity#189
Luthaf merged 1 commit intometatensor:mainfrom
JonathanSchmidt1:spin_charge_inputs

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@JonathanSchmidt1
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@JonathanSchmidt1 JonathanSchmidt1 commented Mar 28, 2026

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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Luthaf commented Mar 31, 2026

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.

There is no distinction between stuff that can be used an inputs and stuff that can be produced as outputs, and everything lives in output/<name>.rst for historical reason, and might move with the next breaking change.

Comment thread docs/src/outputs/charge.rst Outdated
Comment thread docs/src/outputs/spin.rst Outdated
@JonathanSchmidt1
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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.

There is no distinction between stuff that can be used an inputs and stuff that can be produced as outputs, and everything lives in output/<name>.rst for historical reason, and might move with the next breaking change.

Thank you for the review. Than I will put everything back into outputs.

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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.

@Luthaf Luthaf force-pushed the spin_charge_inputs branch from 33fca96 to ba8f18d Compare April 17, 2026 13:09
@Luthaf Luthaf changed the title Add Spin/Charge to KNOWN_INPUTS Add spin_multiplicity as a known quantity Apr 17, 2026
@Luthaf Luthaf merged commit efaa2eb into metatensor:main Apr 17, 2026
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2 participants