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

[BUG] Velocity removal check is invalid if molecule has perturbable and non-perturbable properties #196

Closed
lohedges opened this issue Nov 7, 2023 · 0 comments · Fixed by #197
Assignees
Labels
bug Something isn't working exscientia Related to work with Exscientia

Comments

@lohedges
Copy link
Contributor

lohedges commented Nov 7, 2023

We currently remove velocity properties when not all molecules in the system have them, e.g. when combining molecules. The check makes sure that the total number of velocity properties (non-perturbable and perturbable) is not-equal to the number of molecules in the system. However, it is possible for a molecule to have both types of property, so we should instead check that the total number is not less than the number of molecules.

@lohedges lohedges added bug Something isn't working exscientia Related to work with Exscientia labels Nov 7, 2023
@lohedges lohedges self-assigned this Nov 7, 2023
@lohedges lohedges mentioned this issue Nov 7, 2023
lohedges added a commit that referenced this issue Nov 8, 2023
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
bug Something isn't working exscientia Related to work with Exscientia
Projects
None yet
Development

Successfully merging a pull request may close this issue.

1 participant