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Fitting ACE

Fitting ACE#

Workflow provides a wrapper for the ACE1pack package. The function makes use of Workflow’s atomic structure handling to fit in with the rest of potential fitting infrastructure and makes use of ExPyRe for submitting just this fitting function as a (remotely) queued cluster job.

The ace fitting function takes in a parameter dictionary, writes it to (temporary) JSON file and calls ACE1pack’s fitting script, ace_fit.jl. The executable (e.g. /path/to/julia $HOME/.julia/packages/ACE1pack/ChRvA/scripts/ace_fit.jl) is found automatically, unless specified as an argument or via WFL_ACE_FIT_COMMAND variable.

Examples of parameters may be found on ACE1pack docummentation. wfl.fit.ace.fit() does some preparation:

  • converts stress to virial

  • sets energy_key, etc based on ref_property_prefix, i.e. ace_fit_params["data"]["energy_key"] = f"{ref_property_prefix}energy"

  • parses isolated atom values from the isolated atoms present among the fitting configs

  • updates energy/force/virial weights from “energy/force/virial_sigma” Atoms.info entries.

To avoid these modifications, wfl.fit.ace.run_ace_fit() can be called directly (which is what wfl.fit.ace.fit() calls after the modifications).