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

Implement test based on liquid properties using stored data #125

Open
j-wags opened this issue Dec 17, 2018 · 0 comments
Open

Implement test based on liquid properties using stored data #125

j-wags opened this issue Dec 17, 2018 · 0 comments

Comments

@j-wags
Copy link
Collaborator

j-wags commented Dec 17, 2018

Per discussion at https://openforcefieldgroup.slack.com/archives/C8P8JEE5T/p1545071217055600

We want to implement tests of ForceBalance's optimization process using liquid parameters. However, liquid simulations are not deterministic (even given same starting parameters, hardware differences may cause different results), and are prohibitively time-consuming.

When the property calculator API is finalized, we should store a small set of test trajectories, mirroring the simulations that would be run by ForceBalance in a specific optimization run. These simulation trajectories would be returned by a mock property-calculator interface. This setup would allow robust integration testing of ForceBalance's optimization using trajectory data.

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

No branches or pull requests

1 participant