megmcca / FitSNAP

Software for generating SNAP machine-learning interatomic potentials
GNU General Public License v2.0
0 stars 0 forks source link

Need option to separate and streamline error analysis from other steps #12

Open megmcca opened 12 months ago

megmcca commented 12 months ago

as title says

right now, error analysis stuff is spread out in super weird way since error analysis is such a fundamental part of fitting any model, this deserves separate treatment make a plan to make this work in library mode, then implement somewhere in the calculator/solver