Calculate virials and stress with vectors to get atomic virial #528
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
|
Hi @pobo95, would you please email me at [email protected]? I think we should discuss this PR on a Zoom call. |
|
@wcwitt Yes of course! I just sent you an email. |
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Outdated suggestions cannot be applied.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.
Description
Calculate
virialsandstresswithvectorsinstead ofdisplacement.Motivation and Formula
Motivation
To get atomic virial for NPT simulations and
stress/atomin LAMMPS .Formula
How Has It Been Tested?
virialsandstressouput ofvectorsanddisplacementare consistent.based on MACE ver.0.3.4
You can use with this code to pair LAMMPS