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

Downloader skips samples with very large forces #41

Merged
merged 1 commit into from
Aug 30, 2022

Conversation

peastman
Copy link
Member

By default it sets the cutoff to 1 hartree/bohr, which is about 5x larger than the very largest forces in typical MD simulations. It can be configured by the user.

Fixes #40.

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

Successfully merging this pull request may close these issues.

Add filtering of high-force/energy to HDF5 file downloader
1 participant