[bug] Correct spin check #1733
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[bug] Correct spin check #1733
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #1733 +/- ##
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Coverage 67.06% 67.07%
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Files 75 75
Lines 12095 12093 -2
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- Hits 8112 8111 -1
+ Misses 3983 3982 -1 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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liamhuber
reviewed
May 22, 2025
| @@ -3104,11 +3104,9 @@ def pyiron_to_ase(pyiron_obj): | |||
| positions = pyiron_obj.positions | |||
| pbc = pyiron_obj.get_pbc() | |||
| spins = pyiron_obj.get_initial_magnetic_moments() | |||
| if all(spins == np.array(None)) or sum(np.abs(spins)) == 0.0: | |||
| if np.linalg.norm(spins) == 0.0: | |||
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@samwaseda, if this is legitimately a float check and not just catching the case where spins is a list of integer 0's, you probably want to wrap this in an np.isclose call. Since the target is zero, the relative tolerance is meaningless and you can disable it (rtol=0?)
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I thought about it for a moment, but
- Non magnetic usually means the magnetic moments are not defined in the first place. This case is covered by the unit tests
- I cannot exclude the possibility that the user wants a very very small magnetic moment value, and I cannot confidently use
isclosefor such a case
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Closes #1732