Global optimizers?

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

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matt
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Joined: Thu Jul 17, 2008 10:51 pm

Global optimizers?

Post by matt » Fri Jul 18, 2008 1:11 am

What are your thoughts on including basic global optimizers in tsse to go along with the local ones?

ryeterrell
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Re: Global optimizers?

Post by ryeterrell » Fri Jul 18, 2008 1:35 am

I would like that, myself.

graeme
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Re: Global optimizers?

Post by graeme » Fri Jul 18, 2008 2:18 am

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 » Tue Jul 22, 2008 8:25 pm

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)?

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