Seems likely, but I didn’t want to assume:
https://pymatgen.org/pymatgen.symmetry.analyzer.html#pymatgen.symmetry.analyzer.SpacegroupAnalyzer
Seems likely, but I didn’t want to assume:
https://pymatgen.org/pymatgen.symmetry.analyzer.html#pymatgen.symmetry.analyzer.SpacegroupAnalyzer
Many of the symmetry tools in pymatgen build upon spglib, this is where the definition of the symprec
and angle_tolerance
come from: Variables — Spglig v.1.16.0
Hope this helps!
Matt
@mkhorton, thanks! This does help. Based on the paper, it seems like this is a relative precision that depends on the dimensions of the unit cell:
To be sure though, I’m asking for clarification at:
It is Cartesian. The distance unit is the same as the user’s input of
(a, b, c)
So, it seems to be an absolute tolerance in Angstroms for pymatgen, assuming that get_hall_number_from_symmetry
isn’t the main function being used in pymatgen to accomplish this.
See clarify documentation of symprec? · Issue #74 · spglib/spglib · GitHub (comment) and thread for more details.