ofdft_initializer
Tools for initializing a (ML)-DFT trajectory with OF-DFT.
- class OFDFTInitializer(parameters, atoms)[source]
Bases:
objectInitializes a trajectory using OF-DFT.
- Parameters:
parameters (mala.Parameters) – MALA parameters object used to create this instance.
atoms (ase.Atoms) – Initial atomic configuration for which an equilibrated configuration is to be created.
- parameters
MALA data generation parameters object.
- Type:
mala.mala.common.parameters.ParametersDataGeneration
- atoms
Initial atomic configuration for which an equilibrated configuration is to be created.
- Type:
ase.Atoms
- dftpy_configuration
Dictionary containing the DFTpy configuration. Will partially be populated via the MALA parameters object.
- Type:
dict
- get_equilibrated_configuration(logging_period=None)[source]
Calculate the (OF-DFT-MD) equilibrated atomic configuration.
- Parameters:
logging_period (int) – If not None, a .log and .traj file will be filled with snapshot information every logging_period steps.
- Returns:
equilibrated_configuration – Equilibrated atomic configuration.
- Return type:
ase.Atoms