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Keyword 'nc'

← Return to Jacapo constructor.

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

»> calc = Jacapo('')

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

»> calc = Jacapo('', pw=300)

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

»> atoms = Jacapo.read_atoms('')

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

»> atoms, calc = read('')

jacapo/nc.txt · 最終更新: 2022/08/23 13:34 by

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