Skip to content

Allow a dynamics object to propagate several independent trajectories - #458

Merged
lohedges merged 1 commit into
develfrom
feature_dynamics_cache
Jul 28, 2026
Merged

Allow a dynamics object to propagate several independent trajectories#458
lohedges merged 1 commit into
develfrom
feature_dynamics_cache

Conversation

@lohedges

Copy link
Copy Markdown
Contributor

This PR adds functionality to allow a dynamics context to be re-used for a dynamics block at a different lambda value to the one at which it was created, e.g. within a Hamiltonian replica exchange simulation. Methods are provided to query and set the internal "clock" parameters of the object, as well as swapping the energy trajectory. Building on top of this allows us to extend SOMD2 to enable replica exchange on more modest hardware, where it's not possible to create contexts for all replicas due to memory constraints, or to perform simulations where a very large number of replicas are needed, e.g. ABFE.

  • I confirm that I have merged the latest version of devel into this branch before issuing this pull request (e.g. by running git pull origin devel): [y]
  • I confirm that I have added a test for any new functionality in this pull request: [y]
  • I confirm that I have added documentation (e.g. a new tutorial page or detailed guide) for any new functionality in this pull request: [y]
  • I confirm that I have added a changelog entry to the changelog (we will add a link to this PR as part of the review): [y]
  • I confirm that I have permission to release this code under the GPL3 license: [y]

@lohedges lohedges added the enhancement New feature or request label Jul 27, 2026
@lohedges
lohedges merged commit 22f60f2 into devel Jul 28, 2026
6 of 10 checks passed
@lohedges
lohedges deleted the feature_dynamics_cache branch July 28, 2026 01:24
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 this pull request may close these issues.

1 participant