ninia 0.0.32

A small Python wrapper for Quantum Espresso - still in development

Ninia

A small Python wrapper for setting up Quantum Espresso input files. More functionality may be added later.

Currently, there is only assumed support for hexagonal close packed (HCP) crystal structures. Support for other structures may be tested but *should not* be expected.

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Example usage:

# Import necessary modules:
from ase.build import molecule, add_adsorbate, hcp0001
from ase.visualize import view

# Set up geometry using ASE:
surface = hcp0001('Ru', size=(4, 2, 4), a=2.7059, c=4.2815)
ad = molecule('NH2')
ad.rotate(180, 'x')
add_adsorbate(surface, ad, 2.0, 'hcp')

view(surface, viewer='x3d')  # Specific viewer for use in Jupyter

This will display a view of the geometry we have created. More information about ASE (Atomic Simulation Environment) can be found at their homepage: https://wiki.fysik.dtu.dk/ase/

Then you can start using ninia to convert this geometry into an input file:

from ninia import relax
calc = relax.Relax(prefix='Ru_test', functional='beef',
                   pseudodir='/home/ajs0201/workQE/pseudo')
calc.load_geometry(surface)
calc.set_directories(outputdir='/home/ajs0201/workQE/output')
# Ninia assumes the current script directory as the input directory
# if none is given.
calc.set_parameters(mixing_beta=0.15)