Chimie Théorique » QMX

import numpy as np

from ase.io.pupynere import NetCDFFile

# Write array

a1 = np.random.rand(5, 5)

a2 = a1 * 2 - 5

nc = NetCDFFile('test.nc', 'w')

nc.createDimension('dimx', a1.shape[0])

nc.createDimension('dimy', a1.shape[1])

nc.createVariable('matrix1', 'd', ('dimx', 'dimy'))[:] = a1

nc.createVariable('matrix2', 'd', ('dimx', 'dimy'))[:] = a2

nc.sync()

nc.close()

# Read array

nc = NetCDFFile('test.nc', 'r')

b1 = nc.variables['matrix1'][:]

b2 = nc.variables['matrix2'][:]

assert np.all(a1 == b1) and np.all(a2 == b2)

import os

os.remove('test.nc')