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

EPSR Prune AtomTypes mk2 #1684

Merged
merged 11 commits into from
Nov 6, 2023
Merged

EPSR Prune AtomTypes mk2 #1684

merged 11 commits into from
Nov 6, 2023

Conversation

trisyoungs
Copy link
Member

This PR supersedes #931, and modifies the EPSR module to only attempt to generate potentials for atom types present in the Configuration targeted by the module's reference datasets, rather than doing it for every defined atom type in CoreData.

The original emphasis of this work was to circumvent crashes when unused atom types were present, but since we now prune these before starting the simulation this should no longer be relevant. A much more relevant, current focus is the hope that this will address crashes when legitimately running multi-configuration simulations where atom types are not guaranteed to be present in all Configurations all of the time.

Copy link
Contributor

@Danbr4d Danbr4d left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Works for the simpler simulations, but still getting a crash on the Multi-comp.

@trisyoungs trisyoungs merged commit c6529a6 into develop Nov 6, 2023
7 checks passed
@trisyoungs trisyoungs deleted the epsr-prune-atomtypes-mk2 branch November 6, 2023 13:03
rprospero pushed a commit that referenced this pull request Mar 11, 2024
rprospero pushed a commit that referenced this pull request Apr 8, 2024
rprospero pushed a commit that referenced this pull request Apr 9, 2024
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.

3 participants