ENH: Allow users to provide custom error functions

nlesc-nano / auto-FOX

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.

GNU Lesser General Public License v3.0

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ENH: Allow users to provide custom error functions #248

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

Proposed implementation: Add a new error_func keyword to the pes.<block> block, one with a similar signature as pes.<block>.func. A couple of ready-to-go functions will subsequently be exposed in the FOX.armc namespace.

Example

pes:
    rdf:
        func: FOX.MultiMolecule.init_rdf
        error_func: FOX.armc.default_error_func
    adf:
        func: FOX.MultiMolecule.init_adf
        error_func: FOX.armc.super_fancy_error_func