SOAPify
SOAPify is a support module for helping the user in calculating SOAP fingerprints
SOAPify contains submodules for a basic time analysis of a trajecory of classifications and for calculating the SOAP fingerprints using the soap engine from quippy or dscribe
HDF5er is a submodule with a interface between mda and h5py to store trajectories |
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This submodule contains the settings and the function to call the SOAP engines |
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Submodule that contains the workhorse routines to apply the SOAP calculations |
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This submodules contaisn a collection of SOAP distances |
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Submodule to classify trajectories |
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Simple submodule for generating trasition matrices from SOAPclassification Author: Daniele Rapetti |
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Module that contains various analysis routines |
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Utilities submodule, cointains unclassified support functions Author: Daniele Rapetti |
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submodule containing the command line interfaces of SOAPify |