Updating spglib attr access / improvements for MP building #487
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janosh
reviewed
Aug 22, 2024
robocrys/condense/component.py
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| @@ -183,7 +183,10 @@ def get_sym_inequiv_components( | |||
| components = deepcopy(components) | |||
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| sym_inequiv_components = {} | |||
| equivalent_atoms = spg_analyzer.get_symmetry_dataset()["equivalent_atoms"] | |||
| if hasattr(symm_dset := spg_analyzer.get_symmetry_dataset(),"equivalent_atoms"): | |||
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alternatively, you could pin spglib>=2.5 in setup.py and only support the attr version
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No particular preference from my side, maybe it's better to be more flexible wrt spglib version? Happy to go with your rec
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I would also lean towards Janosh's rec on this on one
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Should be ready to merge whenever you get a chance! |
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Smaller changes to robocrys: