Skip to content

Generating charges in the tests #1573

@jthorton

Description

@jthorton

I noticed that we generate partial charges in some protocol tests, such as test_dry_run_default_vacuum. In this case, we repeatedly generate the same charges for each sampler type, which is an expensive operation when the charge generation itself is not what is being tested. I think it would be best to have a single explicit test which checks that a protocol is correctly generating charges, and then for all other dry runs to use pre-calculated charges to keep the tests quick, maybe this is something we should come up with a best practice for and add it to the dev guide we plan on making?

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions