atomate with other DFT calculators

[Bharat Medasani]

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

[Anubhav Jain]

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:

- 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

- MPWorks requires 4 databases (SNL, submissions, FireWorks, output), whereas atomate only has 2 (FireWorks, output) - and even the latter is usually optional.

- atomate is much more modular in terms of building up workflows and really having reusable components

- the code is much clearer

- there are additional features like builders in there

- various improvements like more clear task documents vs MPWorks

- 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

[Bharat Medasani]

Thanks Anubhav for the info.

[Anubhav Jain]

Note that there are also new docs (as of a couple of weeks ago) that do a better job of describing atomate, in case you haven't had a chance to check them out.

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Best,
Anubhav

[Bharat Medasani]

Great. I will check them out.

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Bharat Medasani

Postdoctoral Associate,

Pacific Northwest National Lab

Richland, WA 99354

USA