pyiron_contrib.atomistics.mlip.masters module

class pyiron_contrib.atomistics.mlip.masters.DisplacementJobGenerator(master)[source]

Bases: JobGenerator

static job_name(parameter)[source]

Return new job name from parameter object. The next child job created will have this name. Subclasses may override this to give custom job names.

Parameters: parameter (type) – current parameter object drawn from parameter_list.
Returns: job name for the next child job
Return type: str

modify_job(job, parameter)[source]

Modify next job with the parameter object. job is already the newly created job object cloned from the template job, so this function has to return the same instance, but may (and should) modify it.

Parameters

job (GenericJob) – new job instance
parameter (type) – current parameter object drawn from parameter_list.

Returns

must be the given job

Return type

GenericJob

property parameter_list: Returns: (list)

class pyiron_contrib.atomistics.mlip.masters.RandomDisMaster(project, job_name)[source]

Bases: ParallelMaster

Parameters

project –
job_name –

collect_output()[source]: Returns:

class pyiron_contrib.atomistics.mlip.masters.RandomMDJobGenerator(master)[source]

Bases: JobGenerator

static job_name(parameter)[source]

Return new job name from parameter object. The next child job created will have this name. Subclasses may override this to give custom job names.

Parameters: parameter (type) – current parameter object drawn from parameter_list.
Returns: job name for the next child job
Return type: str

modify_job(job, parameter)[source]

Modify next job with the parameter object. job is already the newly created job object cloned from the template job, so this function has to return the same instance, but may (and should) modify it.

Parameters

job (GenericJob) – new job instance
parameter (type) – current parameter object drawn from parameter_list.

Returns

must be the given job

Return type

GenericJob

property parameter_list: Returns: (list)

class pyiron_contrib.atomistics.mlip.masters.RandomMDMaster(project, job_name)[source]

Bases: ParallelMaster

Parameters

project –
job_name –

collect_output()[source]: Returns:

run_static()[source]: The run_static function is executed within the GenericJob class and depending on the run_mode of the Parallelmaster and its child jobs a more specific run function is selected.

property structure_job_id_lst

pyiron_contrib.atomistics.mlip.masters.random_displacement(basis, displacement=0.05)[source]