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

Constructor

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.

Methods

read_atoms

read_atoms(filename)

read atoms and calculator from an existing netcdf file.

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

Functions

read

read(ncfile)

return atoms and calculator from ncfile

>>> atoms, calc = read('co.nc')
seminar/ase3jacapo.txt · 最終更新: 2013/11/01 17:56 by kimi
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