import numpy as np import pickle from pathlib import Path from write_unified import MLIAPInterface class MyModel(): def __init__(self,blah): """ coeffs = np.genfromtxt(file,skip_header=6) self.bias = coeffs[0] self.weights = coeffs[1:] """ self.blah = blah self.n_params = 3 #len(coeffs) self.n_descriptors = 1 #len(self.weights) self.n_elements = 1 def __call__(self,rij): print(rij) #energy[:] = bispectrum @ self.weights + self.bias #beta[:] = self.weights return 5 model = MyModel(1) #unified = MLIAPInterface(model, ["Ta"], model_device="cpu") def create_pickle(): unified = MLIAPInterface(model, ["Ta"]) unified.pickle('mliap_jax.pkl') create_pickle()