[Breaking] from_ase_atoms constructor for (I)Structure/(I)Molecule returns the corresponding type
#4321
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DanielYang59
commented
Mar 11, 2025
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DanielYang59
commented
Mar 12, 2025
from_ase_atoms for Moleculefrom_ase_atoms from ABC SiteCollection to IStructure/IMolecule
DanielYang59
commented
Mar 12, 2025
from_ase_atoms from ABC SiteCollection to IStructure/IMoleculefrom_ase_atoms method from ABC SiteCollection to IStructure/IMolecule
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from_ase_atoms method from ABC SiteCollection to IStructure/IMoleculefrom_ase_atomsconstructor for (I)Structure/(I)Molecule returns the corresponding type
from_ase_atomsconstructor for (I)Structure/(I)Molecule returns the corresponding typefrom_ase_atoms constructor for (I)Structure/(I)Molecule returns the corresponding type
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This looks good to me. I will give this through the end of the week for others to chime in, and if there's nothing I will do a final review and merge over the weekend. |
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DanielYang59
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Mar 15, 2025
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| However, `pymatgen` is also used as a library by other tools, and as such breaking |
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I assume hard wrap in markdown is not necessary, removed them here and let text editors handle line wraps automatically. Correct me if I'm wrong.
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Thanks, @DanielYang59! Merging. |
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Ah, looks like I don't have permission to merge until the CI passes... |
No rush at all! I'm working on fixing these new linting errors in #4327 |
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Merged |
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Thanks! |
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Summary
from_ase_atomsforMolecule, to closeMolecule.from_ase_atoms()does not pass kwargs appropriately #4320