solvents interface code #87
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mshuaibii
commented
Jun 12, 2024
| x.get_ion_concentration(volume) for x in self.ions | ||
| ], | ||
| "solvent_depth": self.solvent_depth, | ||
| "solvent_volume": volume, |
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Can we think of other metadata we would like to store when we generate the input? Is initial surface charge density something meaningful (i.e. ion_charge / surface_area)?
cc - @nitishg91
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Yes, initial surface charge would be good to store.
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Moved into https://github.com/FAIR-Chem/fairchem |
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