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

Allow 0 trial move size with QuickCompress. #1677

Closed
joaander opened this issue Dec 13, 2023 · 1 comment · Fixed by #1678
Closed

Allow 0 trial move size with QuickCompress. #1677

joaander opened this issue Dec 13, 2023 · 1 comment · Fixed by #1678
Assignees
Labels
enhancement New feature or request

Comments

@joaander
Copy link
Member

Description

QuickCompress computes the maximum safe box size change based on the translation move. When that translation move is 0, the box cannot be scaled at all.

Proposed solution

Implement failsafe mode in QuickCompress. When the trial move size is 0, choose a random box move up to the user-provided min_scale. Reject box moves that introduce overlaps.

Additional context

This will allow compressing simulation boxes while keeping particles fixed on a lattice. It is also required to implement fixed seeds as proposed in #1643. Slow compression (#1641) may also be useful when the min trial move size is 0 - but each of these features can be implemented separately.

@joaander joaander added the enhancement New feature or request label Dec 13, 2023
@janbridley janbridley self-assigned this Dec 13, 2023
@janbridley
Copy link
Contributor

Resolved by #1678

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

Successfully merging a pull request may close this issue.

2 participants