nextnanopy-wrapper

The package nnShortcuts is an object-oriented wrapper around nextnanopy. It contains shortcut functions and simplifies the pre- and post-processing of nextnano simulations. A big advantage of nnShortcuts.common is that you get a DataFile without knowing the exact output file name. You can narrow down the output data by specifying a list of keywords and exclude keywords.

The package boostsweep defines the SweepManager class. It

1. facilitates preparing, running and post-processing nextnano sweep simulations by bridging the simulation inputs and outputs. This is in contrast to nextnanopy, which does not associate simulation input and output.
2. creates a copy of your input file with a shorter name if the original filename is too long, so that the output path length does not exceed the system limit. The method SweepManager.execute_sweep() will bring back the original filename to the output folders after the simulations have finished.

How to use shortcuts

After 'git pull'ing this repo, the shortcut functions are available if you import respective modules:

# nextnano++ shortcut functions
from nnShortcuts.nnp_shortcuts import nnpShortcuts

# nextnano3 shortcut functions
from nnShortcuts.nn3_shortcuts import nn3Shortcuts

# nextnano.NEGF shortcut functions
from nnShortcuts.NEGF_shortcuts import NEGFShortcuts

How to use SweepManager

A SweepManager object allows you sweep execution and its post-processing.

from boostsweep.sweep_manager import SweepManager

manager = SweepManager(<sweep ranges>, <nextnanopy.InputFile object>, <kwargs options>)

manager.execute_sweep(parallel_limit=<number of CPUs available>)

manager.plot_transition_energies(<x axis>, <y axis>, <kwargs options>)
...

How to use nextnano colormap

from nnShortcuts.nextnano_colors import NextnanoColor

cmap1 = NextnanoColor.cmap['divergent_dark']
cmap2 = NextnanoColor.cmap['divergent_bright']
cmap3 = NextnanoColor.cmap['linear']
# Use one of these for e.g. matplotlib's colormap parameter.

See example usages in the SweepManager class.

Examples

Please refer to the examples in examples/. The following example in the nextnanopy repository also uses this wrapper to perform a voltage sweep and postprocessing:

• nextnanopy/templates/InterbandTunneling_Duboz2019_doc.ipynb (documentation)
• InterbandTunneling_Duboz2019_formulation.pdf (formulation)
• InterbandTunneling_Duboz2019_nnp.py (Python script)

Limitations

Contributing

Any idea of improvement, extension and bug fix is welcome. If you already know the solution, please create a branch and submit a pull request. Else, feel free to file an issue.