Fix apply_operation(fractional=True)#4057
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janosh merged 3 commits intomaterialsproject:masterfrom Sep 9, 2024
kavanase:master
Merged
Fix apply_operation(fractional=True)#4057janosh merged 3 commits intomaterialsproject:masterfrom kavanase:master
apply_operation(fractional=True)#4057janosh merged 3 commits intomaterialsproject:masterfrom
kavanase:master
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This fixed implementation is tested and shown to be working in the attached notebook as well |
kavanase
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Done! |
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Summary
Structure.apply_operation()fails when using thefractional=Trueoperation.The issue is that the
SymmOpis applied to the site frac coords (in the original lattice), but then these new frac coords (in the old basis) are used directly with the new (transformed) lattice, giving a 'doubled' transformation and messing with the output.Fix added here, matching the implementation in
doped(which also has a couple more options and a cleaner implementation).MWE:
(Notebook and structure being used attached too as always 😉 , with more examples)
Pymatgen_SymmOp_Fix_PR.zip