Skip to content

Default dtype MACEHamiltonian #83

@tbraeckevelt

Description

@tbraeckevelt

The default dtype of macehamiltonian is float32, this is hardcoded in the parameters method of MACEHamiltonian.
For certain methods, such as optimize, this default is overwritten to float64, but at the moment you cannot change the dtype to compute energy, forces, and/or stresses via the compute method of MACEHamiltonian.
Ideally the user can set dtype when initializing the MACEHamiltonian. However, when set, should we still overwrite the dtype for methods such as optimize?

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