running jasp locally but submitting calculation to cluster

[alexanderhupfer]

Hi, I don't know if this is the right place to ask question about jasp. I think jasp is a great idea but it would be of even more use, when I could run it locally but submit the calculations to our cluster. The problem with running it on the cluster directly is that many nice things like ipython are not available on the login node.

[jkitchin]

Do you mean submit it remotely to a cluster?

That is not impossible, but it requires some clever python+ssh code, and tricky path management. For example, what directory would you copy the files to on the remote host to make sure they don't clobber some existing file, how do you know when the job is done, and how to copy the results back, and finally do you delete the remote directories.

I did this with Jacapo at one point.

I find it easier to user install things like Ipython on the remote cluster.

John

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John Kitchin Associate Professor Doherty Hall A207F Department of Chemical Engineering Carnegie Mellon University Pittsburgh, PA 15213 412-268-7803 http://kitchingroup.cheme.cmu.edu

On Tue, Sep 3, 2013 at 8:08 AM, sonium0 [email protected] wrote:

Hi, I don't know if this is the right place to ask question about jasp. I think jasp is a great idea but it would be of even more use, when I could run it locally but submit the calculations to our cluster. The problem with running it on the cluster directly is that many nice things like ipython are not available on the login node.

— Reply to this email directly or view it on GitHubhttps://github.com/jkitchin/jasp/issues/16 .