Skip to content

Informative error message when executing a Hessian calculation without loading or initializing the ensemble #362

Description

@mesonepigreco

When you ask for a calculation (free energy hessian, for example) when the ensemble is not loaded, the system crashes with a very non-informative error (about the forces that are a list and not a numpy array).

It should crash with a more informative error message, communicating to the user that he/she may have forgotten to load or calculate the ensemble.
This error has been spotted in #357

Activity

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Metadata

Metadata

Assignees

No one assigned

    Labels

    enhancementNew feature or request

    Type

    No type

    Projects

    No projects

      Relationships

      None yet

      Development

      No branches or pull requests

      Issue actions