calc.descriptor.fingerprints accumulates the previous fingerprint existing in database
Issue #155
resolved
We have 100 images in each of "training-2000k.traj" and "test-2300k.traj". If in ipython we run the following code:
import amp
from amp import Amp
from amp.descriptor.gaussian import Gaussian
from amp.model.neuralnetwork import NeuralNetwork
images = amp.hash_images('training-2000k.traj')
calc = Amp(descriptor=Gaussian(), model=NeuralNetwork())
calc.descriptor.calculate_fingerprints(images)
trainFingerPrints = calc.descriptor.fingerprints
trainFingerPrints.open()
then the number of images loaded is 100 as it should be:
In [2]: len(trainFingerPrints.d.keys())
Out[2]: 100
then if we change the name of the file from 'training-2000k.traj' to "test-2300k.traj" and run the code again without removing .ampdb folder we will have
In [4]: len(trainFingerPrints.d.keys())
Out[4]: 199
Although we should just get 100
Comments (2)
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The two trajectory files don't have the same images present and therefore this should be the expected behavior.