Global optimizers?

Python framework for working with atomic configurations, potentials, and algorithms.

Moderator: moderators

Post Reply
matt
Posts: 37
Joined: Thu Jul 17, 2008 10:51 pm

Global optimizers?

Post by matt »

What are your thoughts on including basic global optimizers in tsse to go along with the local ones?
ryeterrell
Posts: 23
Joined: Fri Jun 27, 2008 8:49 pm

Re: Global optimizers?

Post by ryeterrell »

I would like that, myself.
graeme
Site Admin
Posts: 2253
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: Global optimizers?

Post by graeme »

Yes, it would be great to see basin hopping, simulated annealing, and perhaps even parallel tempering / replica exchange in tsse.
matt
Posts: 37
Joined: Thu Jul 17, 2008 10:51 pm

Re: Global optimizers?

Post by matt »

About the architecture:

For simulated annealing and parallel tempering, it makes sense to have these classes possess a "move" object (i.e. Metropolis). I'm not sure whether this makes sense for Basin Hopping, however, because Basin Hopping is a surface transformation. Should the move object own a set of surface transformation objects, or should surface transformations occur outside of the move object (perhaps a sort of potential factory)?
Post Reply