Added threshold_ordering parameter to CollinearMagneticStructureAnalyzer in addition to PR #3574

[kaueltzen]

Summary

A parameter threshold_ordering was added to CollinearMagneticStructureAnalyzer below which the total magnetization is treated as zero when defining the magnetic ordering.

@JaGeo @janosh self.total_magmoms = sum(magmoms) and self.magnetization = sum(magmoms) / structure.volume are defined before processing the input magmoms. They could also be affected by the error described in PR #3574 - do you think it's a good idea to add a threshold here as well?

[janosh]

They could also be affected by the error described in PR #3574 - do you think it's a good idea to add a threshold here as well?

what would change based on the threshold? setting self.total_magmoms and self.magnetization to exactly 0 when below the threshold?

could you add a test case that passes a custom threshold_ordering and verifies different behavior?

[kaueltzen]

They could also be affected by the error described in PR #3574 - do you think it's a good idea to add a threshold here as well?

what would change based on the threshold? setting self.total_magmoms and self.magnetization to exactly 0 when below the threshold?

Yes - if, for example, a database is scanned for structures with zero magnetization based on self.magnetization the imprecision issue could be relevant. but i don't know if this important enough to be included?

[JaGeo]

They could also be affected by the error described in PR #3574 - do you think it's a good idea to add a threshold here as well?

what would change based on the threshold? setting self.total_magmoms and self.magnetization to exactly 0 when below the threshold?

Yes - if, for example, a database is scanned for structures with zero magnetization based on self.magnetization the imprecision issue could be relevant. but i don't know if this important enough to be included?

I would not change the data that is stored on the object. I think this would be unexpected behavior. If someone needs this, they will implement it themself

[janosh]

thanks @kaueltzen! 👍