Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

ViscocityHelfand Implementation in transport-analysis likely incorrect. #1166

Open
hmacdope opened this issue Jan 2, 2025 · 1 comment
Open

Comments

@hmacdope
Copy link

hmacdope commented Jan 2, 2025

We have been going back through some results from a dependency of yours used to compute viscosities (transport-analysis) and are now pretty convinced the implementation of the Helfand method is likely wrong. We are working on a fix but unsure when it will be available. See here for meta-issue: MDAnalysis/transport-analysis#55

CC @orionarcher

@orionarcher
Copy link
Contributor

Thanks for the ping @hmacdope. I'm the sole user of the viscosity implementation here AFAIK. I'll update the emmet codebase pending our fix / failure to fix the viscosity implementation.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

2 participants