1- Bug fix on atoms removed on the image boundary. There should now be no problem in the atom removal. Let me know if there is.
2- I noticed there are some Tilt GBs for which there maybe a small gap difference between the main GB and the periodic image. As this happens in particular orientations I could not solve it quickly without damaging the rest of GBs. So I just added a little tolerance in gb_generator.CSL_Bicrystal_Atom_generator which reads as:
1.0.1
handling two issues: 1- enforces low index axis in Tilt/SymTilt (was sometimes not the case in [1 1 0] types) 2- minor change in decimal orthogonal cells for fcc/bcc to avoid numerical errors.
1.0.0
0.01
self.atoms2[:, 0] = self.atoms2[:, 0] - norm(Or_2[0, :]) - tol
If this is the case, uncomment the tol, change the number as you see fit.