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roguephysicist/readKPTS.py

Created October 29, 2019 00:19
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Python NetCDF4: read kpts
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readKPTS.py
'''
A simple script for reading the "kpts.nc" NetCDF file generated by ABINIT, for
determining the generated kpt grid.
'''
import netCDF4
import numpy as np
def kpts_abi(infile):
'''
Reads "infile" using netCDF4 and loads the kpt grid into a numpy array.
'''
rootgrp = netCDF4.Dataset(infile, mode="r")
return np.array((rootgrp.variables["reduced_coordinates_of_kpoints"]))
GRID = kpts_abi("kpts.nc")
np.savetxt('kpts.out', GRID, fmt='% 10.8E % 10.8E % 10.8E')
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