nlread¶
- nlread(filename, class_type=None, object_id=None, read_state=None)¶
Function for reading configurations and results from files. The following file types are supported: HDF5 (only from ATK 2017 and later), NetCDF (only from ATK 10.8 and later), GPAW, ASE, XYZ, Python scripts (also from ATK 2008.10 and earlier), CAR and TRAJ (ASE trajectories).
- Parameters:
filename (str) – The file that objects should be loaded from.
class_type (class) – Only load objects of this type (HDF5, NetCDF and GPAW only).
object_id (str) – Only load objects that match object_id.
read_state (bool) – When
read_state
isTrue
the self-consistent calculation data is read from configurations when present. Otherwise, configurations will still have a calculator, but the self-consistent data will not be available.
- Returns:
A list of the objects loaded from the file.
- Return type:
list
Usage Examples¶
Restore the self-consistent state of a previous calculation (to save the state, see the Usage Examples for the nlsave function).
# Read self-consistent calculations
molecule_configuration_list = nlread(
'nh3_scf.hdf5',
MoleculeConfiguration
)
# Choose the first configuration in the list
molecule_configuration = molecule_configuration_list[0]
Restore the object with object_id = 'id0'
from the NetCDF file bandstructure.hdf5
(to save the state, consult the nlsave function).
molecular_energy_spectrum = nlread(filename='spectrum.nc', object_id='id0')
Restore all MolecularEnergySpectrum objects from the file spectrum.hdf5
and
select the first object.
molecular_energy_spectrums = nlread(
'spectrum.hdf5',
MolecularEnergySpectrum
)
molecular_energy_spectrum = molecular_energy_spectrums[0]
More details regarding file IO in QuantumATK can be found here.