Python API¶

Python APIs for the SimpleActiveLearningJob (a type of PLAMS Job) and SimpleActiveLearningResults classes.

Import it like this:

#!/usr/bin/env amspython

from scm.simple_active_learning import SimpleActiveLearningJob

SimpleActiveLearningJob¶

class SimpleActiveLearningJob(name='simple_active_learning_job', driver=None, settings=None, molecule=None, **kwargs)[source]¶

PLAMS Job class for running Simple Active Learning.

This class inherits from the PLAMS SingleJob class. For usage, see the SingleJob documentation.

If you supply a Settings object to the constructor, it will be converted to a scm.inputs model.

Attributes:

input: an alias for self.settings.input

__init__(name='simple_active_learning_job', driver=None, settings=None, molecule=None, **kwargs)[source]¶

Initialize the SimpleActiveLearningJob.

namestr: The name of the job
driverscm.inputs.SimpleActiveLearning: scm.inputs model describing the input to the SimpleActiveLearning program
settings: scm.plams.Settings: All settings for the job. Input settings in the PLAMS settings format under settings.input are automatically converted to a scm.inputs model. You can specify settings.runscript.nproc to set the total number of cores to run on.
molecule: scm.plams.Molecule or Dict[str, scm.plams.Molecule]: The initial system in PLAMS Molecule format, or if the simulation requires multiple input system, given as a dictionary where the main system has an empty string "" as the key.

classmethod load_external(path, finalize=False)[source]¶

Load a previous SimpleActiveLearning job from disk.

Parameters:

path (Union[str, Path]) – A reactions discovery results folder.
finalize (bool, optional) – See SingleJob, defaults to False

Raises:

FileError – When the path does not exist.

Returns:

An initialized SimpleActiveLearningJob

Return type:

SimpleActiveLearningJob

classmethod from_rkf(path)[source]¶

Initialize a job from a simple_active_learning.rkf file.

Parameters:: path (str) – Path to a simple_active_learning.rkf file
Returns:: A new SimpleActiveLearningJob instance based on the information found in path.
Return type:: SimpleActiveLearningJob

classmethod from_input(text_input)[source]¶

Initialize a job from text input.

Parameters:: text_input (str) – A multiline text input
Returns:: A SimpleActiveLearningJob
Return type:: SimpleActiveLearningJob

classmethod restart_from(job, name='simple_active_learning_job', molecule=None, keep_initial_reference_data_settings=False, job_prefix=None)[source]¶

Returns a SimpleActiveLearningJob with LoadModel set appropriately.

Parameters:

job (Union[SimpleActiveLearningJob, str, Path]) – A previously finished SimpleActiveLearningJob (or path to its results folder)
molecule (Optional[Molecule], default None) – Input molecule for the new job. If None, use the final molecule from job.
keep_initial_reference_data_settings (bool, default False) – Whether to keep the ActiveLearning%InitialReferenceData block from the original job.

Returns:

Returns a new SimpleActiveLearningJob.

Return type:

SimpleActiveLearningJob

get_errormsg()[source]¶

Returns the contents of the jobname.err file if it exists. If the file does not exist an empty string is returned.

Returns:: The error message
Return type:: str

get_input()[source]¶

Obtain the input string.

Returns:: An input string.
Return type:: str

get_runscript()[source]¶

Generates the runscript. Use self.settings.runscript.preamble_lines = ['line1', 'line2'] or similarly for self.settings.runscript.postamble_lines to set custom settings.

self.settings.runscript.nproc controls the total number of cores to run on.

check()[source]¶: Returns True if “NORMAL TERMINATION” is given in the General section of simple_active_learning.rkf.

ok()[source]¶: Synonym for check()

run(jobrunner=None, jobmanager=None, watch=False, **kwargs)[source]¶: Runs the job

property input¶: scm.inputs model input

SimpleActiveLearningResults¶

Note

You should not initialize SimpleActiveLearningResults yourself. Instead always access it as job.results, where job is of type SimpleActiveLearningJob.

class SimpleActiveLearningResults(job)[source]¶

Results class for SimpleActiveLearningJob

get_errormsg()[source]¶

Returns the error message of this calculation if any were raised.

Returns:: String containing the error message.
Return type:: str

rkfpath(file='simple_active_learning')[source]¶

Returns path to simple_active_learning.rkf

Returns:: Path to simple_active_learning.rkf
Return type:: str

readrkf(section, variable)[source]¶: Reads simple_active_learning.rkf

get_simulation_directory(step=None, attempt=None, allow_final=True)[source]¶

Returns the absolute path to a simulation directory.

step: optional, int: The step number. If not specified will be autodetected to the last step.
attempt: optional, int: The attempt number. If not specified will be autodetected to the last attempt.
allow_final: bool: If True and step=None and attempt=None, then it will return final_production_simulation if it exists.

get_main_molecule(allow_final=True)[source]¶

Returns AMSResults.get_main_molecule() on the main simulation job.

Parameters:: allow_final (bool, optional) – _description_, defaults to True
Returns:: _description_
Return type:: Union[Molecule, Dict[str, Molecule], None]

get_params_results_directory(step=None, attempt=None, allow_final=True)[source]¶

Returns the absolute path to a ParAMS results directory that can be loaded with ParAMSJob.load_external or used as LoadModel in ParAMS or SimpleActiveLearning input.

step: optional, int: The step number. If not specified will be autodetected to the last step.
attempt: optional, int: The attempt number. If not specified will be autodetected to the last attempt.
allow_final: bool: If True and step=None and attempt=None, then it will return final_training/results if it exists.

get_params_job(step=None, attempt=None, allow_final=True)[source]¶

Returns the latest ParAMSJob. This can be used to analyze results from the parametrization.

Parameters:

step (Optional[int], optional) – _description_, defaults to None
attempt (Optional[int], optional) – _description_, defaults to None
allow_final (bool, optional) – _description_, defaults to True

Returns:

_description_

Return type:

ParAMSJob

get_production_engine_settings(step=None, attempt=None, allow_final=True)[source]¶: Returns the production engine settings from the ParAMSJob

get_reference_data_directory(step=None, attempt=None)[source]¶

Returns the absolute path to a reference data directory that can be opened in the ParAMS GUI or which lets you initialize a ParAMSJob with ParAMSJob.from_yaml()

step: optional, int: The step number. If not specified will be autodetected to the last step.
attempt: optional, int: The attempt number. If not specified will be autodetected to the last attempt.
allow_final: bool: If True and step=None and attempt=None, then it will return final_training/results if it exists.