Customizing atomate2 flow to use MPMetalRelaxSet defined in pymatgen. #916
hongyi-zhao
started this conversation in
General
Replies: 1 comment
-
I should read and learn the tutorial below first: |
Beta Was this translation helpful? Give feedback.
0 replies
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Uh oh!
There was an error while loading. Please reload this page.
Uh oh!
There was an error while loading. Please reload this page.
-
Hi there,
I am currently working on customizing an atomate2 workflow for a specific project. I would like to use MPMetalRelaxSet instead of the default VASP input sets to better suit my needs.
But I am unsure how to modify the atomate2 flow to incorporate MPMetalRelaxSet. Could you please provide guidance or examples on how to: Integrate MPMetalRelaxSet into an atomate2 workflow?
Thank you in advance for your assistance.
Best regards,
Zhao
Beta Was this translation helpful? Give feedback.
All reactions