atomate with other DFT calculators

Atomate
#1

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

#2

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

#3

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

#4

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

#5

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