[WIP] Port Lattice Dynamics workflow into main #788
Closed
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Added functionality for constraining supercell to a min number of atoms on top of the X times NN distances.
…e. materials with extremely high/low angles)
… files from a Python dict.
…l was not writing files in format that was readable by ShengBTE.
…required param (for putting poscars inside displacement folders)
…ShengBTE firetask
|
I have submitted another PR (rebasing helps to solve branch conflict at #789). So close this PR. |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Summary
The workflow of lattice dynamics (using HiPhive for Force Constants fitting) and all post-analysis to get thermal properties (thermal expansion coefficient, lattice thermal conductivity, vibrational free energy, etc)
The frame of this workflow is pretty well-established and can be used for production runs compatible with an older version of MP package toolkits (pymatgen, spglib, fireworks, custodian)
TODO (if any)