atomate with other DFT calculators

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

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

···

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

Thanks Anubhav for the info.

···

On Tuesday, May 9, 2017 at 2:29:50 PM UTC-7, Anubhav Jain wrote:

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

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

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.

···

On Wed, Jun 21, 2017 at 7:39 PM, Bharat Medasani [email protected] wrote:

Thanks Anubhav for the info.

On Tuesday, May 9, 2017 at 2:29:50 PM UTC-7, Anubhav Jain wrote:

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

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

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Best,
Anubhav

Great. I will check them out.

···

On Thu, Jun 22, 2017 at 10:01 AM, Anubhav Jain [email protected] wrote:

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.

On Wed, Jun 21, 2017 at 7:39 PM, Bharat Medasani [email protected] wrote:

Thanks Anubhav for the info.

On Tuesday, May 9, 2017 at 2:29:50 PM UTC-7, Anubhav Jain wrote:

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

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

You received this message because you are subscribed to the Google Groups “atomate” group.

To unsubscribe from this group and stop receiving emails from it, send an email to [email protected].

To post to this group, send email to [email protected].

For more options, visit https://groups.google.com/d/optout.

To view this discussion on the web visit https://groups.google.com/d/msgid/atomate/a74dcc1d-329a-4ec1-9e20-6f2a2a28fdc8%40googlegroups.com.

Best,
Anubhav

Bharat Medasani

Postdoctoral Associate,

Pacific Northwest National Lab

Richland, WA 99354

USA