Atomic Scale Simulation Environment v.3/Jacapo

Original document (created by PyDOC) Follows are created by pydoc from original documentation strings of the ase python source codes as:

$ pydoc -w ase.atom
$ pydoc -w ase.atoms
$ pydoc -w ase.calculators.jacapo.jacapo

Jacapo

Jacapo(nc='out.nc', outnc=None, deletenc=False, debug=30, stay_alive=False, **kwargs)

Name	Type	Description	Default settings
nc	string	output netcdf file, or input file if nc already exists	'out.nc'
outnc	string	output file.	equal to nc
deletenc	Boolean	If True, the ncfile is deleted if it exists.	False
debug	integer	debug level	30
stay_alive	Boolean		False
kwargs	dictionary

deletenc determines whether the ncfile is deleted on initialization. so a fresh run occurs.

read_atoms(filename)

read atoms and calculator from an existing netcdf file.

>>> atoms = Jacapo.read_atoms(ncfile)
>>> calc = atoms.get_calculator()

read(ncfile)

return atoms and calculator from ncfile

>>> atoms, calc = read('co.nc')