[ase-users] Parallel NEB with CASTEP calculator

[Louie Slocombe]

Dear ASE community,

Is it possible to run a parallel NEB calculation using CASTEP as the calculator? Up until now, I have been resubmitting the job. Ideally, I would be able to parallelise NEB calculations over images. I made some initial attempts using mpi4py, however, after reading through some related posts on the forum it is unclear to me whether this is possible.

Many thanks,
Louie

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Louie Slocombe
PhD Candidate in Theoretical Physics
Leverhulme Quantum Biology Doctoral Training Centre
University of Surrey
GU2 7XH Guildford
United Kingdom
Office: 03AZ04
Email: l.slocombe at surrey.ac.uk<mailto:l.slocombe at surrey.ac.uk>

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