Keyword 'nc'

← Return to Jacapo constructor.

Modification of the nc file only occurs at calculate time if needed

>>> calc = Jacapo('CO.nc')

reads the calculator from CO.nc if it exists or minimally initializes CO.nc with dimensions if it does not exist.

>>> calc = Jacapo('CO.nc', pw=300)

reads the calculator from CO.nc or initializes it if it does not exist and changes the planewave cutoff energy to 300eV

>>> atoms = Jacapo.read_atoms('CO.nc')

returns the atoms in the netcdffile CO.nc, with the calculator attached to it.

>>> atoms, calc = read('CO.nc')
jacapo/nc.txt · 最終更新: 2013/11/01 17:41 by kimi
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