gnrs.generation

---

gnrs.generation.generation_task

This module provides the StructureGenerationTask class for performing structure generation tasks.

This source code is licensed under the BSD-3-Clause license found in the LICENSE file in the root directory of this source tree.

class gnrs.generation.generation_task.StructureGenerationTask

Bases: TaskABC

Task for generating crystal structures.

Initialize the structure generation task.

Parameters:

• comm – MPI communicator

• config – Config dictionary

• gnrs_info – Genarris info dictionary

__init__(comm, config, gnrs_info)

Initialize the structure generation task.

Parameters:

• comm (mpi4py.MPI.Comm) – MPI communicator

• config (dict) – Config dictionary

• gnrs_info (dict) – Genarris info dictionary

Return type:

None

initialize()

Initialize the structure generation task.

Return type:

None

pack_settings()

Pack settings needed for structure generation.

Returns:

Task settings dictionary

Return type:

dict

print_settings(task_set)

Print settings for the generation task.

Parameters:

task_set (dict) – Task settings dictionary

Return type:

None

create_folders()

Create necessary folders and prepare input files.

Return type:

None

perform_task(task_set)

Perform the structure generation task.

Parameters:

task_set (dict) – Task settings dictionary

Return type:

None

collect_results()

Collect and save the results of the task.

Return type:

None

analyze()

Analyze the results of the task.

Return type:

None

finalize()

Finalize the task and update runtime settings.

Return type:

None