SQS or Cluster Expansion Workflows

Are there any workflows currently implemented or under development for SQS or cluster expansions?

I am considering adding plugins for the Alloy Theoretic Automated Toolkit (ATAT) to Atomate. I think it would be useful for high-throughput workflows investigating mixing energies of solid solutions and learning rules for low-energy substitutions.

Link to ATAT:

https://www.brown.edu/Departments/Engineering/Labs/avdw/atat/

It does not appear that packaging in Atomate violates licensing of ATAT:

https://www.brown.edu/Departments/Engineering/Labs/avdw/atat/manual/node5.html

Best,

Max Dylla

Hey Max,

This closed pull request has the most recent work https://github.com/hackingmaterials/atomate/pull/182

Since ATAT is pretty orthogonal to what’s in atomate now and pymatgen has merged support for reading/writing ATAT structures, it might be worth picking this up again.

Brandon

···

On 2018-09-26, at 6:15 PM, maxwelld…@u.northwestern.edu wrote:

Are there any workflows currently implemented or under development for SQS or cluster expansions?

I am considering adding plugins for the Alloy Theoretic Automated Toolkit (ATAT) to Atomate. I think it would be useful for high-throughput workflows investigating mixing energies of solid solutions and learning rules for low-energy substitutions.

Link to ATAT:

https://www.brown.edu/Departments/Engineering/Labs/avdw/atat/

It does not appear that packaging in Atomate violates licensing of ATAT:

https://www.brown.edu/Departments/Engineering/Labs/avdw/atat/manual/node5.html

Best,

Max Dylla

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]roups.com.

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

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

Hi Brandon,

Thanks for pointing me to the old pull request.

I’m interested in helping to finishing that pull request, so it can be used.

Best,

Max

···

On Wed, Sep 26, 2018 at 6:11 PM, Brandon Bocklund [email protected] wrote:

Hey Max,

This closed pull request has the most recent work https://github.com/hackingmaterials/atomate/pull/182

Since ATAT is pretty orthogonal to what’s in atomate now and pymatgen has merged support for reading/writing ATAT structures, it might be worth picking this up again.

Brandon

On 2018-09-26, at 6:15 PM, [email protected] wrote:

Are there any workflows currently implemented or under development for SQS or cluster expansions?

I am considering adding plugins for the Alloy Theoretic Automated Toolkit (ATAT) to Atomate. I think it would be useful for high-throughput workflows investigating mixing energies of solid solutions and learning rules for low-energy substitutions.

Link to ATAT:

https://www.brown.edu/Departments/Engineering/Labs/avdw/atat/

It does not appear that packaging in Atomate violates licensing of ATAT:

https://www.brown.edu/Departments/Engineering/Labs/avdw/atat/manual/node5.html

Best,

Max Dylla

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.

Maxwell Dylla

PhD Candidate | Northwestern University

507.254.3450 | M-D…@u.northwestern.edu

Your best best is probably to coordinate with Matt Horton and Joey Montoya to see what advice they can provide on reviving that PR

···

On Wed, Sep 26, 2018 at 6:11 PM, Brandon Bocklund [email protected] wrote:

Hey Max,

This closed pull request has the most recent work https://github.com/hackingmaterials/atomate/pull/182

Since ATAT is pretty orthogonal to what’s in atomate now and pymatgen has merged support for reading/writing ATAT structures, it might be worth picking this up again.

Brandon

On 2018-09-26, at 6:15 PM, maxwelld…@u.northwestern.edu wrote:

Are there any workflows currently implemented or under development for SQS or cluster expansions?

I am considering adding plugins for the Alloy Theoretic Automated Toolkit (ATAT) to Atomate. I think it would be useful for high-throughput workflows investigating mixing energies of solid solutions and learning rules for low-energy substitutions.

Link to ATAT:

https://www.brown.edu/Departments/Engineering/Labs/avdw/atat/

It does not appear that packaging in Atomate violates licensing of ATAT:

https://www.brown.edu/Departments/Engineering/Labs/avdw/atat/manual/node5.html

Best,

Max Dylla

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.


Maxwell Dylla

PhD Candidate | Northwestern University

507.254.3450 | M-D…@u.northwestern.edu

Best,
Anubhav

Hi Max,

Yes, please do email me directly about this. I’m also very interested to see SQS support added to atomate.

I started an SQS workflow but since it’s not directly related to any of my current projects I didn’t have time to polish it to the standards required by atomate. With that said, I’d be happy to revisit it or to work together to finish it.

Best,

Matt