Hi Bharat,
And how different is atomate from MPWorks?
atomate is essentially intended to be a better version of MPWorks, and will likely replace MPWorks soon. The number of changes is too much to detail but some examples:
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atomate does a much better job of MPWorks of not mixing in execution with the real content of the workflow. It has features like “env_chk” that help with this
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MPWorks requires 4 databases (SNL, submissions, FireWorks, output), whereas atomate only has 2 (FireWorks, output) - and even the latter is usually optional.
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atomate is much more modular in terms of building up workflows and really having reusable components
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the code is much clearer
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there are additional features like builders in there
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various improvements like more clear task documents vs MPWorks
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more workflows are implemented
How difficult would it be to add support for either of the DFT calculators in atomate, so I can plan the timeline?
I can’t tell you how long it would take you to implement a workflow, especially given that I have no knowledge of what that workflow will be. I think it is best if you look at the code and try to make an estimate for yourself. Note that many people have now contributed what I would call moderately complex workflows and it usually doesn’t take very long.
Best,
Anubhav
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On Tuesday, May 9, 2017 at 2:12:49 PM UTC-7, Bharat Medasani wrote:
Hello Anubhav,
For one of my next projects, I am looking at running a moderately complex workflow using either NWChem or CP2K.
How difficult would it be to add support for either of the DFT calculators in atomate, so I can plan the timeline?
And how different is atomate from MPWorks?
Thanks