seminar:ase3jacapo
文書の過去の版を表示しています。
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.1597724525.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)