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script to visualize results from an ORCA NEB run

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neb_visualize

script to visualize results from an ORCA-NEB run for ORCA 4.2

Usage: python neb_snapshots.py basename.interp start_at_iter end_at_iter

Input Variables: basename.interp - name of the .interp file outputted from an ORCA NEB run (default: orca.interp) start_at_iter - integer value for the number of iteration where the script should start plotting (default: 0) end_at_iter - integer value for the number of iteration where the script should stop plotting (default: -1 (last iter.))

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script to visualize results from an ORCA NEB run

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  • Python 100.0%