- changed status to resolved
inconvinient label names
In the utilities file, there is a dash added at the following line:
Without the dash, the label and dblabel keys can be used to easily organize runs by directory or prefix, rather than just prefix. This is convenient when attempting a large number of runs simultaneously, especially since much of the data is universal to all of the attempts (e.g. fingerprints, neighborlist, and training data).
Usage syntax would look like:
from amp import Amp from amp.descriptor import Behler from amp.regression import NeuralNetwork
calc = Amp(label='./networks/db0/40-8-8-1/', dblabel='./networks/db0/', descriptor=Behler(cutoff=6.5), regression=NeuralNetwork(hiddenlayers=(2, 8)))
calc.train('./networks/db0/train.db', cores=8, extend_variables=False)
This eliminates the need to manually change the directory and makes the output file names consistent for easier enumeration later on.
Comments (1)
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The new version of Amp doesn't have the hyphen. Please re-open this issue if it's still a problem.