Job Object

The Job class is the base object defining similar machine learning predictions for a single or many atomic configurations.

class mlcalcdriver.base.job.Job(name='', posinp=None, calculator=None)[source]

Bases: object

This class defines a machine learning prediction. It must contain a mlcalcdriver.Posinp instance to define the atomic configuration.

Parameters

name (str) – Name of the job. Will be used to name the created files.
posinp (Posinp or list of Posinp) – Atomic positions for the job. Many different configurations may be predicted at the same time, in that case they should be passed in a list.
calculator (Calculator) – Calculator instance to use to evaluate properties in the run() method.

property posinp

Returns: Initial positions of the prediction
Return type: Posinp

property name

Returns: Base name of the prediction used to set the names of files and directories.
Return type: str

property num_struct

Returns: Number of different structures when Job is declared
Return type: int

property results

Returns: The dictionnary containing the results of the calculation
Return type: JobResults

property calculator

Returns: The Calculator object to use for the Job
Return type: Calculator

run(property, batch_size=128, finite_difference=False)[source]

Main method to call to obtain results for a Job

Parameters

property (str) – Property to calculate. Must be in the available_properties of the Calculator except the forces which can be derived from an energy Calculator.
batch_size (int) – Size of the mini-batches used in predictions. Default is 128.

class mlcalcdriver.base.job.JobResults(properties)[source]

Bases: dict

Dictionnary containing results from a Job after the run() method is completed. A JobResults instance is created for each Job, and the results of the latter should be accessed through the former, by using the Job.results property.

Predicted values can be accessed as in a standard dictionnary

>>> energy = Job.results["energy"]
>>> type(energy)
<class 'list'>

The returned values will be None if the Job was not complete. Otherwise, the list contains one value for each structure in the Job.

Parameters: properties (str or list of str) – Property or properties that are returned by the chosen model.