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.

Sign up for GitHub

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

Jump to bottom

Structure.pbc_distance doesn't respect cell PBC settings #360

Open
Alexsp32 opened this issue Jan 20, 2025 · 0 comments
Open

Structure.pbc_distance doesn't respect cell PBC settings #360

Alexsp32 opened this issue Jan 20, 2025 · 0 comments
Labels
enhancement New feature or request
Milestone
Version 1.0.0

Comments

@Alexsp32
Copy link
Member

Currently, Structure.pbc_distance will check all periodic images of a periodic structure, even if it isn't supposed to be periodic in certain directions. (e.g. surface slabs with periodicity in x,y, but not z direction)

Expected behaviour: Use cell.pbc information to determine which periodic images to check for a closer periodic image in Structure.minimum_distance_translation.
@Alexsp32 Alexsp32 added the enhancement New feature or request label Jan 20, 2025
@Alexsp32 Alexsp32 added this to the Version 1.0.0 milestone Jan 20, 2025
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
enhancement New feature or request
Projects
None yet
Milestone
Version 1.0.0
Development

No branches or pull requests
1 participant
@Alexsp32