Follow-up Comment #1, bug #21862 (project relax):
Script provided reproduce the setup.
Note, the Error column is missing for the data, so an artificial value of 1.0
is set.
I can confirm the
interatom.define(spin_id1='@N*', spin_id2='@H*', direct_bond=True, pipe=None)
takes a very long time.
(file #20437)
_______________________________________________________
Additional Item Attachment:
File name: script.py Size:3 KB
_______________________________________________________
Reply to this item at:
<http://gna.org/bugs/?21862>
_______________________________________________
Message sent via/by Gna!
http://gna.org/