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(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')