Freezing Cartesian Errors

Geometry Optimization
4

Hi!
Thank you for reporting. I apologize for the delay in someone getting to this. The regex was not tested for a system with more then 10 atoms :sweat_smile:.

As an immediate workaround, something like:

set {
  ranged_cartesian f"XYZ {val - 1e-6} {val + 1e-6}"
}

should work to effectively constrain the desired coordinates. The regex typo only affects frozen_cartesian as far as I see and the fix will be in master soon.

Regards,