fix graph-pes key issue #303
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orionarcher
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Oct 22, 2025
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Thanks @jla-gardner!!
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Summary
To support the new MACE-OMOL, and other, models,
graph-pesnow sometimes expects a total charge and total spin for each system. This PR sets these values to the default 0, unblocking #280In the future, are there plans to incorporate these data into the
SimStateclass?Checklist
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