← 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')