gnrs.workflow

This module provides the workflow orchestration for Genarris.

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.workflow.Genarris[source]

Bases: object

Defines the flow of control in Genarris for crystal structure generation and optimization.

Initialize Genarris.

__init__(args)[source]

Initialize Genarris.

Parameters:

args (Namespace)

Return type:

None

run()[source]

Execute Genarris with the configured tasks.

Return type:

None

attempt_restart()[source]

Load restart data if restart flag is set

Return type:

None