Skip to content

Arg selected_atoms is not used in BaseScaler.forward #992

@jwa7

Description

@jwa7

Description of the issue

PR #903 introduced the selected_atoms argument. However, except from a conditional, the selected atoms are not not actually used in the function (for instance to slice output_block_types), so it's unclear to me the purpose of this and what the corresponding test is checking.

The fix should be simple, but I wanted to bring this to the attention of @frostedoyster and @Luthaf so you can check MD side if things are working as expected.

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