Replace manual initialization with from_state across integrators and optimizers#420
Replace manual initialization with from_state across integrators and optimizers#420orionarcher merged 10 commits intomainfrom
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orionarcher
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curtischong
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This looks good to me
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this PR is breaking since we change the functionality of |
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| # Preserve charge and spin in atoms.info (as integers for FairChem compatibility) | ||
| if charge is not None: | ||
| atoms.info["charge"] = int(charge[sys_idx].item()) |
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I think we should change int to float since we use float in other places in the code when talking about charges/spins
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i think we should probably change to int it in the other places then. charge and spin are physically integer values.
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I think we should too. it's a bit annoying how charges is a list of float in ASE https://ase-lib.org/ase/atoms.html
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spin are physically integer values.
https://en.wikipedia.org/wiki/Fractionalization .... but here yes
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Don't forget to also add that as well to StaticState in runners.py
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Summary
from_stateto allow general state transformations and using it across the package.FairchemModelwas not correctly passing charge and spin through the interface.Checklist
Before a pull request can be merged, the following items must be checked: