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

Feature: add an additional step to the LOBSTER workflow to reduce run times #812

Open
JaGeo opened this issue Apr 22, 2024 · 0 comments
Open

Comments

@JaGeo
Copy link
Member

JaGeo commented Apr 22, 2024

Currently, even COHPs, COBIs, COOPs are computed for bonds that are nearly irrelevant (according to the ICOHP, ICOBI, ICOOP lists). If an additional LOBSTER step would be included to identify these bonds via ICOHP lists only, the run times for very large structures could be drastically reduced.

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

1 participant