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
- 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
- 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
- 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