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Messages - jmarmol

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Thanks Anders.

I had already tried that, but the issue is that the object is not a Trajectory, but a RandomDisplacementsParameters object, so I just get:

$ sets[0].configurations()

AttributeError: 'RandomDisplacementsParameters' object has no attribute 'configurations'

I also looked in the reference manual (, but I can only access the original configuration with the referenceConfigurations() function, not the whole trajectory with repetitions, strain and so on.

I'm attaching the HDF5 file in case you can take a look. I can see all the configurations in the GUI with the Trajectory Analyzer tool, but I would like to be able to extract these with a script since there are about 200 configurations.

Thanks for your help.

I trained some MTP potentials following the examples in and would like to export the configurations that were used for the training, which were generated with the ''RandomDisplacementsParameters' function.

When reading the resulting 'mtp_study.hdf5' file in the GUI, I can see each configuration and related energy/force/stress information in the form of a movie, but I haven't been able to extract the coordinates of all the frames into some text file. I could send one frame at a time to the Builder or Editor tool, but this becomes unfeasible when having hundreds of configurations.

I also tried reading the  'mtp_study.hdf5' file in the terminal and the trainingSets() function to get the configurations, but I can only get the original reference configuration:

conf=nlread('mtp_study.hdf5', MomentTensorPotentialTraining)[0]

Thanks for your help.

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