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irreducible-representations / irrep

GNU General Public License v3.0
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use only one tolerance to compare translational parts of symmetries #61

Closed MIraola closed 1 year ago

MIraola commented 1 year ago

This PR unifies the tolerances used to match the rotational parts of symmetries in the method match_symmetries of class SpaceGroup.

stepan-tsirkin commented 1 year ago

Thanks @MIraola . Maybe it is better to make this tolerance as an input parameter?

MIraola commented 1 year ago

Thank you for the comment @stepan-tsirkin . Actually, I think it's a good idea, it might prevent the user from having to run a more precise DFT calculation.

I've already implemented your suggestion to the PR.