SOAPify.cli

submodule containing the command line interfaces of SOAPify

Functions

createTrajectory()	Creates or overide an hdf5 file containing a given trajectory
getDictFromList(nameAndValues)	generates a dictionary from a list of couples [name, value]
traj2SOAP()	Given an hdf5 file containing trajectories calculates SOAP of the contained trajectories

SOAPify.cli.createTrajectory()

Creates or overide an hdf5 file containing a given trajectory

if you are creating ahdf5 file from a data+dump from a soap simulation remember to add -u atom_style “id type x y z” to the arguments

defaults trajChunkSize=1000

SOAPify.cli.getDictFromList(nameAndValues)

generates a dictionary from a list of couples [name, value]

Parameters

nameAndValues (list) – the list of couples [name, value]

Returns

the dictionary, for example {name0:value0, name1:value1}

Return type

dict

SOAPify.cli.traj2SOAP()

Given an hdf5 file containing trajectories calculates SOAP of the contained trajectories

default SOAP engine is dscribe