Add assign_magmoms=True
keyword to StructOptimizer.relax()
#124
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f347536 update pre-commit and site/package.json deps
9c0b453 swap metrics table of full WBM test set for one restricted to unique+novel WBM prototypes
7409cf8 add
assign_magmoms=True
keyword toStructOptimizer.relax()
1d59310 cover
assign_magmoms: True | False
intest_relaxation()
Reason
magmoms and phonopy don't go great together. Makes using
chgnet
withphonopy
more difficult.phonopy
just bails when trying to determine symmetry on structures with magmoms (even though afaikspglib
, whichphonopy
uses, handles magmoms just fine). symmetry is needed to generate efficient structure deformations.