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AMP-USERS  March 2018

AMP-USERS March 2018

Subject:

basin hopping error

From:

Anthony <[log in to unmask]>

Reply-To:

Amp Users List <[log in to unmask]>

Date:

Fri, 2 Mar 2018 15:41:37 -0500

Content-Type:

text/plain

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Parts/Attachments

text/plain (34 lines)

I've been trying to use basin hopping to regress NN parameters but am experiencing issues.  The below script produces errors.
Is there an obvious mistake?

===========================================
from ase.io import read,write
from ase.io.trajectory import Trajectory
from ase.calculators.singlepoint import SinglePointCalculator
from amp.model import LossFunction
import os
from amp import Amp
from amp.model.neuralnetwork import NeuralNetwork
from amp.descriptor.zernike import Zernike, FingerprintCalculator
from amp.regression import Regressor
from scipy.optimize import basinhopping

num_cores = 10

train_file = 'training.traj'

calc=Amp(descriptor=Zernike(cutoff=10),model=NeuralNetwork(hiddenlayers=(8,8)),cores=num_cores)

regressor = Regressor(optimizer=basinhopping)

calc.model.regressor = regressor

convergence={'energy_rmse':0.0005,'force_rmse':None}

calc.model.lossfunction=LossFunction(convergence=convergence)

calc.train(images=train_file)
================================================

Anthony

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