Rebuild coordinate system may fail for `PrimitiveInternalCoordinates` about geometric HOT 3 CLOSED

Thanks for the issue report, you are correct that this line contains a mistake:

The context is that

1. coordsys="prim" is mainly implemented for reference in geomeTRIC and is not as high-performing as other options such as coordsys="tric" or coordsys="dlc". Therefore it is recommended that you use the default coordinate system or one of the two latter options.

2. The conmethod keyword refers to the algorithm for constrained optimization, and constrained optimizations are only possible when using coordsys="tric" or coordsys="dlc". The conmethod attribute does not exist in the other coordinate systems. Therefore, line 219 of optimize.py is a bug that causes errors only when using coordinate systems other than "tric" or "dlc". I missed this bug because I seldom use any coordinate system other than those two.

To fix the bug, you should be able to change the code to something like this:

IC1 = self.IC.__class__(newmol, connect=self.IC.connect, addcart=self.IC.addcart, build=False, conmethod=self.IC.conmethod if hasattr(self.IC, 'conmethod') else 0) 

It will first check to see if the conmethod attribute exists before using its value. If the attribute does not exist then it will use zero and the PrimitiveInternalCoordinates class should ignore it. You can submit a PR with this fix or I can fix it myself when I have a free moment.

Thanks,

• Lee-Ping

from geometric.

Thank you for your comprehensive explanation, the PR #161 is submitted, and I thought this would be a little bit more elegant.

from geometric.

Thank you. :) I merged your changes. Thanks for your patience.

from geometric.