aiida-reoptimize

Algorithms for external optimization of crystal structures

status beta

AiiDA >=2.5,<3

General information

Install pip install git+https://github.com/mpds-io/aiida-reoptimize

Source code https://github.com/mpds-io/aiida-reoptimize

Documentation https://mpds-io.github.io/aiida-reoptimize/

Author(s) Anton Domnin

Contact a.v.daomnin@gmail.com

Python import import aiida_reoptimize

Latest version 0.8.14

Registry checks

All checks passed

Plugins provided

Workflows 24

Entry points

WorkChains and work functions aiida.workflows

reoptimize.AdamFleurRelaxOptimizer

class: aiida_reoptimize.workflows.Optimization.FleurRelax:AdamFleurRelaxOptimizer

Adam optimizer registered for FLEUR relax lattice optimization.

Input	Required	Valid types	Description
`parameters`	true	`Dict`	Optimization parameters.
`get_best`	false	`Bool`	Whether to return the best result node identifier.
`itmax`	false	`Int`	Maximum number of iterations.
`metadata`	false
`structure`	false	`StructureData, NoneType`	Chemical structure for the optimization.

Output	Required	Valid types	Description
`final_value`	true	`Float`	Final value of the objective function.
`optimized_parameters`	true	`List`	Optimized parameters.
`history`	false	`List`	Optimization history.
`result_node_pk`	false	`Int`	Primary key of the best result node.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
494	Evaluator WorkChain failed before returning evaluation results.
495	Optimization parameters are incompatible with the optimizer or input structure.
496	Optimization did not converge within the maximum iterations.
497	Optimization failed to find a valid solution.
498	Optimizer stuck: step rate reached minimum or too many consecutive worse objectives.

reoptimize.RMSpropFleurRelaxOptimizer

class: aiida_reoptimize.workflows.Optimization.FleurRelax:RMSpropFleurRelaxOptimizer

RMSprop optimizer registered for FLEUR relax lattice optimization.

Input	Required	Valid types	Description
`parameters`	true	`Dict`	Optimization parameters.
`get_best`	false	`Bool`	Whether to return the best result node identifier.
`itmax`	false	`Int`	Maximum number of iterations.
`metadata`	false
`structure`	false	`StructureData, NoneType`	Chemical structure for the optimization.

Output	Required	Valid types	Description
`final_value`	true	`Float`	Final value of the objective function.
`optimized_parameters`	true	`List`	Optimized parameters.
`history`	false	`List`	Optimization history.
`result_node_pk`	false	`Int`	Primary key of the best result node.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
494	Evaluator WorkChain failed before returning evaluation results.
495	Optimization parameters are incompatible with the optimizer or input structure.
496	Optimization did not converge within the maximum iterations.
497	Optimization failed to find a valid solution.
498	Optimizer stuck: step rate reached minimum or too many consecutive worse objectives.

reoptimize.BFGSFleurRelaxOptimizer

class: aiida_reoptimize.workflows.Optimization.FleurRelax:BFGSFleurRelaxOptimizer

BFGS optimizer registered for FLEUR relax lattice optimization.

Input	Required	Valid types	Description
`parameters`	true	`Dict`	Optimization parameters.
`get_best`	false	`Bool`	Whether to return the best result node identifier.
`itmax`	false	`Int`	Maximum number of iterations.
`metadata`	false
`structure`	false	`StructureData, NoneType`	Chemical structure for the optimization.

Output	Required	Valid types	Description
`final_value`	true	`Float`	Final value of the objective function.
`optimized_parameters`	true	`List`	Optimized parameters.
`history`	false	`List`	Optimization history.
`result_node_pk`	false	`Int`	Primary key of the best result node.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
494	Evaluator WorkChain failed before returning evaluation results.
495	Optimization parameters are incompatible with the optimizer or input structure.
496	Optimization did not converge within the maximum iterations.
497	Optimization failed to find a valid solution.
498	Optimizer stuck: step rate reached minimum or too many consecutive worse objectives.

reoptimize.PyMOOFleurRelaxOptimizer

class: aiida_reoptimize.workflows.Optimization.FleurRelax:PyMOOFleurRelaxOptimizer

PyMOO-backed optimizer registered for FLEUR relax lattice optimization.

Input	Required	Valid types	Description
`algorithm_name`	true	`Str`	Algorithm name.
`itmax`	true	`Int`	Maximum number of iterations.
`parameters`	true	`Dict`	Optimization parameters including bounds, optional tol, and algorithm settings.
`get_best`	false	`Bool`	Whether to return the best result node identifier.
`itmin`	false	`Int`	Maximum number of iterations.
`metadata`	false
`structure`	false	`StructureData, NoneType`	Chemical structure for the optimization.

Output	Required	Valid types	Description
`final_value`	true	`Float`	Final value of the objective function.
`optimized_parameters`	true	`List`	Optimized parameters.
`history`	false	`List`	Optimization history.
`result_node_pk`	false	`Int`	Primary key of the best result node.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
494	Evaluator WorkChain failed before returning evaluation results.
495	Optimization parameters are incompatible with the optimizer or input structure.
497	Optimization failed to find a valid solution.

reoptimize.G3PCXFleurRelaxOptimizer

class: aiida_reoptimize.workflows.Optimization.FleurRelax:G3PCXFleurRelaxOptimizer

Fixed G3PCX PyMOO optimizer for FLEUR relax lattice optimization.

Input	Required	Valid types	Description
`algorithm_name`	true	`Str`	Fixed PyMOO algorithm name (G3PCX).
`itmax`	true	`Int`	Maximum number of iterations.
`parameters`	true	`Dict`	Optimization parameters including bounds, optional tol, and algorithm settings.
`get_best`	false	`Bool`	Whether to return the best result node identifier.
`itmin`	false	`Int`	Maximum number of iterations.
`metadata`	false
`structure`	false	`StructureData, NoneType`	Chemical structure for the optimization.

Output	Required	Valid types	Description
`final_value`	true	`Float`	Final value of the objective function.
`optimized_parameters`	true	`List`	Optimized parameters.
`history`	false	`List`	Optimization history.
`result_node_pk`	false	`Int`	Primary key of the best result node.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
494	Evaluator WorkChain failed before returning evaluation results.
495	Optimization parameters are incompatible with the optimizer or input structure.
497	Optimization failed to find a valid solution.

reoptimize.NRBOFleurRelaxOptimizer

class: aiida_reoptimize.workflows.Optimization.FleurRelax:NRBOFleurRelaxOptimizer

Fixed NRBO PyMOO optimizer for FLEUR relax lattice optimization.

Input	Required	Valid types	Description
`algorithm_name`	true	`Str`	Fixed PyMOO algorithm name (NRBO).
`itmax`	true	`Int`	Maximum number of iterations.
`parameters`	true	`Dict`	Optimization parameters including bounds, optional tol, and algorithm settings.
`get_best`	false	`Bool`	Whether to return the best result node identifier.
`itmin`	false	`Int`	Maximum number of iterations.
`metadata`	false
`structure`	false	`StructureData, NoneType`	Chemical structure for the optimization.

Output	Required	Valid types	Description
`final_value`	true	`Float`	Final value of the objective function.
`optimized_parameters`	true	`List`	Optimized parameters.
`history`	false	`List`	Optimization history.
`result_node_pk`	false	`Int`	Primary key of the best result node.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
494	Evaluator WorkChain failed before returning evaluation results.
495	Optimization parameters are incompatible with the optimizer or input structure.
497	Optimization failed to find a valid solution.

reoptimize.CDGFleurRelaxOptimizer

class: aiida_reoptimize.workflows.Optimization.FleurRelax:CDGFleurRelaxOptimizer

Conjugate-gradient optimizer registered for FLEUR relax lattice optimization.

Input	Required	Valid types	Description
`parameters`	true	`Dict`	Optimization parameters.
`get_best`	false	`Bool`	Whether to return the best result node identifier.
`itmax`	false	`Int`	Maximum number of iterations.
`metadata`	false
`structure`	false	`StructureData, NoneType`	Chemical structure for the optimization.

Output	Required	Valid types	Description
`final_value`	true	`Float`	Final value of the objective function.
`optimized_parameters`	true	`List`	Optimized parameters.
`history`	false	`List`	Optimization history.
`result_node_pk`	false	`Int`	Primary key of the best result node.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
494	Evaluator WorkChain failed before returning evaluation results.
495	Optimization parameters are incompatible with the optimizer or input structure.
496	Optimization did not converge within the maximum iterations.
497	Optimization failed to find a valid solution.
498	Optimizer stuck: step rate reached minimum or too many consecutive worse objectives.

reoptimize.AdamFleurSCFOptimizer

Adam optimizer registered for FLEUR SCF lattice optimization.

Input	Required	Valid types	Description
`parameters`	true	`Dict`	Optimization parameters.
`get_best`	false	`Bool`	Whether to return the best result node identifier.
`itmax`	false	`Int`	Maximum number of iterations.
`metadata`	false
`structure`	false	`StructureData, NoneType`	Chemical structure for the optimization.

Output	Required	Valid types	Description
`final_value`	true	`Float`	Final value of the objective function.
`optimized_parameters`	true	`List`	Optimized parameters.
`history`	false	`List`	Optimization history.
`result_node_pk`	false	`Int`	Primary key of the best result node.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
494	Evaluator WorkChain failed before returning evaluation results.
495	Optimization parameters are incompatible with the optimizer or input structure.
496	Optimization did not converge within the maximum iterations.
497	Optimization failed to find a valid solution.
498	Optimizer stuck: step rate reached minimum or too many consecutive worse objectives.

reoptimize.RMSpropFleurSCFOptimizer

class: aiida_reoptimize.workflows.Optimization.FleurSCF:RMSpropFleurSCFOptimizer

RMSprop optimizer registered for FLEUR SCF lattice optimization.

Input	Required	Valid types	Description
`parameters`	true	`Dict`	Optimization parameters.
`get_best`	false	`Bool`	Whether to return the best result node identifier.
`itmax`	false	`Int`	Maximum number of iterations.
`metadata`	false
`structure`	false	`StructureData, NoneType`	Chemical structure for the optimization.

Output	Required	Valid types	Description
`final_value`	true	`Float`	Final value of the objective function.
`optimized_parameters`	true	`List`	Optimized parameters.
`history`	false	`List`	Optimization history.
`result_node_pk`	false	`Int`	Primary key of the best result node.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
494	Evaluator WorkChain failed before returning evaluation results.
495	Optimization parameters are incompatible with the optimizer or input structure.
496	Optimization did not converge within the maximum iterations.
497	Optimization failed to find a valid solution.
498	Optimizer stuck: step rate reached minimum or too many consecutive worse objectives.

reoptimize.BFGSFleurSCFOptimizer

BFGS optimizer registered for FLEUR SCF lattice optimization.

Input	Required	Valid types	Description
`parameters`	true	`Dict`	Optimization parameters.
`get_best`	false	`Bool`	Whether to return the best result node identifier.
`itmax`	false	`Int`	Maximum number of iterations.
`metadata`	false
`structure`	false	`StructureData, NoneType`	Chemical structure for the optimization.

Output	Required	Valid types	Description
`final_value`	true	`Float`	Final value of the objective function.
`optimized_parameters`	true	`List`	Optimized parameters.
`history`	false	`List`	Optimization history.
`result_node_pk`	false	`Int`	Primary key of the best result node.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
494	Evaluator WorkChain failed before returning evaluation results.
495	Optimization parameters are incompatible with the optimizer or input structure.
496	Optimization did not converge within the maximum iterations.
497	Optimization failed to find a valid solution.
498	Optimizer stuck: step rate reached minimum or too many consecutive worse objectives.

reoptimize.PyMOOFleurSCFOptimizer

PyMOO-backed optimizer registered for FLEUR SCF lattice optimization.

Input	Required	Valid types	Description
`algorithm_name`	true	`Str`	Algorithm name.
`itmax`	true	`Int`	Maximum number of iterations.
`parameters`	true	`Dict`	Optimization parameters including bounds, optional tol, and algorithm settings.
`get_best`	false	`Bool`	Whether to return the best result node identifier.
`itmin`	false	`Int`	Maximum number of iterations.
`metadata`	false
`structure`	false	`StructureData, NoneType`	Chemical structure for the optimization.

Output	Required	Valid types	Description
`final_value`	true	`Float`	Final value of the objective function.
`optimized_parameters`	true	`List`	Optimized parameters.
`history`	false	`List`	Optimization history.
`result_node_pk`	false	`Int`	Primary key of the best result node.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
494	Evaluator WorkChain failed before returning evaluation results.
495	Optimization parameters are incompatible with the optimizer or input structure.
497	Optimization failed to find a valid solution.

reoptimize.G3PCXFleurSCFOptimizer

Fixed G3PCX PyMOO optimizer for FLEUR SCF lattice optimization.

Input	Required	Valid types	Description
`algorithm_name`	true	`Str`	Fixed PyMOO algorithm name (G3PCX).
`itmax`	true	`Int`	Maximum number of iterations.
`parameters`	true	`Dict`	Optimization parameters including bounds, optional tol, and algorithm settings.
`get_best`	false	`Bool`	Whether to return the best result node identifier.
`itmin`	false	`Int`	Maximum number of iterations.
`metadata`	false
`structure`	false	`StructureData, NoneType`	Chemical structure for the optimization.

Output	Required	Valid types	Description
`final_value`	true	`Float`	Final value of the objective function.
`optimized_parameters`	true	`List`	Optimized parameters.
`history`	false	`List`	Optimization history.
`result_node_pk`	false	`Int`	Primary key of the best result node.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
494	Evaluator WorkChain failed before returning evaluation results.
495	Optimization parameters are incompatible with the optimizer or input structure.
497	Optimization failed to find a valid solution.

reoptimize.NRBOFleurSCFOptimizer

Fixed NRBO PyMOO optimizer for FLEUR SCF lattice optimization.

Input	Required	Valid types	Description
`algorithm_name`	true	`Str`	Fixed PyMOO algorithm name (NRBO).
`itmax`	true	`Int`	Maximum number of iterations.
`parameters`	true	`Dict`	Optimization parameters including bounds, optional tol, and algorithm settings.
`get_best`	false	`Bool`	Whether to return the best result node identifier.
`itmin`	false	`Int`	Maximum number of iterations.
`metadata`	false
`structure`	false	`StructureData, NoneType`	Chemical structure for the optimization.

Output	Required	Valid types	Description
`final_value`	true	`Float`	Final value of the objective function.
`optimized_parameters`	true	`List`	Optimized parameters.
`history`	false	`List`	Optimization history.
`result_node_pk`	false	`Int`	Primary key of the best result node.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
494	Evaluator WorkChain failed before returning evaluation results.
495	Optimization parameters are incompatible with the optimizer or input structure.
497	Optimization failed to find a valid solution.

reoptimize.CDGFleurSCFOptimizer

Conjugate-gradient optimizer registered for FLEUR SCF lattice optimization.

Input	Required	Valid types	Description
`parameters`	true	`Dict`	Optimization parameters.
`get_best`	false	`Bool`	Whether to return the best result node identifier.
`itmax`	false	`Int`	Maximum number of iterations.
`metadata`	false
`structure`	false	`StructureData, NoneType`	Chemical structure for the optimization.

Output	Required	Valid types	Description
`final_value`	true	`Float`	Final value of the objective function.
`optimized_parameters`	true	`List`	Optimized parameters.
`history`	false	`List`	Optimization history.
`result_node_pk`	false	`Int`	Primary key of the best result node.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
494	Evaluator WorkChain failed before returning evaluation results.
495	Optimization parameters are incompatible with the optimizer or input structure.
496	Optimization did not converge within the maximum iterations.
497	Optimization failed to find a valid solution.
498	Optimizer stuck: step rate reached minimum or too many consecutive worse objectives.

reoptimize.AdamCrystalOptimizer

Adam optimizer registered for CRYSTAL lattice optimization.

Input	Required	Valid types	Description
`parameters`	true	`Dict`	Optimization parameters.
`get_best`	false	`Bool`	Whether to return the best result node identifier.
`itmax`	false	`Int`	Maximum number of iterations.
`metadata`	false
`structure`	false	`StructureData, NoneType`	Chemical structure for the optimization.

Output	Required	Valid types	Description
`final_value`	true	`Float`	Final value of the objective function.
`optimized_parameters`	true	`List`	Optimized parameters.
`history`	false	`List`	Optimization history.
`result_node_pk`	false	`Int`	Primary key of the best result node.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
494	Evaluator WorkChain failed before returning evaluation results.
495	Optimization parameters are incompatible with the optimizer or input structure.
496	Optimization did not converge within the maximum iterations.
497	Optimization failed to find a valid solution.
498	Optimizer stuck: step rate reached minimum or too many consecutive worse objectives.

reoptimize.CDGCrystalOptimizer

Conjugate-gradient optimizer registered for CRYSTAL lattice optimization.

Input	Required	Valid types	Description
`parameters`	true	`Dict`	Optimization parameters.
`get_best`	false	`Bool`	Whether to return the best result node identifier.
`itmax`	false	`Int`	Maximum number of iterations.
`metadata`	false
`structure`	false	`StructureData, NoneType`	Chemical structure for the optimization.

Output	Required	Valid types	Description
`final_value`	true	`Float`	Final value of the objective function.
`optimized_parameters`	true	`List`	Optimized parameters.
`history`	false	`List`	Optimization history.
`result_node_pk`	false	`Int`	Primary key of the best result node.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
494	Evaluator WorkChain failed before returning evaluation results.
495	Optimization parameters are incompatible with the optimizer or input structure.
496	Optimization did not converge within the maximum iterations.
497	Optimization failed to find a valid solution.
498	Optimizer stuck: step rate reached minimum or too many consecutive worse objectives.

reoptimize.RMSpropCrystalOptimizer

RMSprop optimizer registered for CRYSTAL lattice optimization.

Input	Required	Valid types	Description
`parameters`	true	`Dict`	Optimization parameters.
`get_best`	false	`Bool`	Whether to return the best result node identifier.
`itmax`	false	`Int`	Maximum number of iterations.
`metadata`	false
`structure`	false	`StructureData, NoneType`	Chemical structure for the optimization.

Output	Required	Valid types	Description
`final_value`	true	`Float`	Final value of the objective function.
`optimized_parameters`	true	`List`	Optimized parameters.
`history`	false	`List`	Optimization history.
`result_node_pk`	false	`Int`	Primary key of the best result node.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
494	Evaluator WorkChain failed before returning evaluation results.
495	Optimization parameters are incompatible with the optimizer or input structure.
496	Optimization did not converge within the maximum iterations.
497	Optimization failed to find a valid solution.
498	Optimizer stuck: step rate reached minimum or too many consecutive worse objectives.

reoptimize.BFGSCrystalOptimizer

BFGS optimizer registered for CRYSTAL lattice optimization.

Input	Required	Valid types	Description
`parameters`	true	`Dict`	Optimization parameters.
`get_best`	false	`Bool`	Whether to return the best result node identifier.
`itmax`	false	`Int`	Maximum number of iterations.
`metadata`	false
`structure`	false	`StructureData, NoneType`	Chemical structure for the optimization.

Output	Required	Valid types	Description
`final_value`	true	`Float`	Final value of the objective function.
`optimized_parameters`	true	`List`	Optimized parameters.
`history`	false	`List`	Optimization history.
`result_node_pk`	false	`Int`	Primary key of the best result node.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
494	Evaluator WorkChain failed before returning evaluation results.
495	Optimization parameters are incompatible with the optimizer or input structure.
496	Optimization did not converge within the maximum iterations.
497	Optimization failed to find a valid solution.
498	Optimizer stuck: step rate reached minimum or too many consecutive worse objectives.

reoptimize.PyMOOCrystalOptimizer

PyMOO-backed optimizer registered for CRYSTAL lattice optimization.

Input	Required	Valid types	Description
`algorithm_name`	true	`Str`	Algorithm name.
`itmax`	true	`Int`	Maximum number of iterations.
`parameters`	true	`Dict`	Optimization parameters including bounds, optional tol, and algorithm settings.
`get_best`	false	`Bool`	Whether to return the best result node identifier.
`itmin`	false	`Int`	Maximum number of iterations.
`metadata`	false
`structure`	false	`StructureData, NoneType`	Chemical structure for the optimization.

Output	Required	Valid types	Description
`final_value`	true	`Float`	Final value of the objective function.
`optimized_parameters`	true	`List`	Optimized parameters.
`history`	false	`List`	Optimization history.
`result_node_pk`	false	`Int`	Primary key of the best result node.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
494	Evaluator WorkChain failed before returning evaluation results.
495	Optimization parameters are incompatible with the optimizer or input structure.
497	Optimization failed to find a valid solution.

reoptimize.G3PCXCrystalOptimizer

Fixed G3PCX PyMOO optimizer for CRYSTAL lattice optimization.

Input	Required	Valid types	Description
`algorithm_name`	true	`Str`	Fixed PyMOO algorithm name (G3PCX).
`itmax`	true	`Int`	Maximum number of iterations.
`parameters`	true	`Dict`	Optimization parameters including bounds, optional tol, and algorithm settings.
`get_best`	false	`Bool`	Whether to return the best result node identifier.
`itmin`	false	`Int`	Maximum number of iterations.
`metadata`	false
`structure`	false	`StructureData, NoneType`	Chemical structure for the optimization.

Output	Required	Valid types	Description
`final_value`	true	`Float`	Final value of the objective function.
`optimized_parameters`	true	`List`	Optimized parameters.
`history`	false	`List`	Optimization history.
`result_node_pk`	false	`Int`	Primary key of the best result node.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
494	Evaluator WorkChain failed before returning evaluation results.
495	Optimization parameters are incompatible with the optimizer or input structure.
497	Optimization failed to find a valid solution.

reoptimize.NRBOCrystalOptimizer

Fixed NRBO PyMOO optimizer for CRYSTAL lattice optimization.

Input	Required	Valid types	Description
`algorithm_name`	true	`Str`	Fixed PyMOO algorithm name (NRBO).
`itmax`	true	`Int`	Maximum number of iterations.
`parameters`	true	`Dict`	Optimization parameters including bounds, optional tol, and algorithm settings.
`get_best`	false	`Bool`	Whether to return the best result node identifier.
`itmin`	false	`Int`	Maximum number of iterations.
`metadata`	false
`structure`	false	`StructureData, NoneType`	Chemical structure for the optimization.

Output	Required	Valid types	Description
`final_value`	true	`Float`	Final value of the objective function.
`optimized_parameters`	true	`List`	Optimized parameters.
`history`	false	`List`	Optimization history.
`result_node_pk`	false	`Int`	Primary key of the best result node.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
494	Evaluator WorkChain failed before returning evaluation results.
495	Optimization parameters are incompatible with the optimizer or input structure.
497	Optimization failed to find a valid solution.

reoptimize.FleurSCFLatticeProblem

class: aiida_reoptimize.workflows.Evaluation.fleur_evaluators:FleurSCFLatticeProblem

Evaluate lattice perturbations with the FLEUR SCF workchain. The workflow accepts the generic static evaluator inputs and forwards the resolved builder parameters to ``FleurScfWorkChain``.

Input	Required	Valid types	Description
`calculator_parameters`	true	`Dict`	Parameters for the calculator workchain
`structure`	true	`StructureData`	Structure to evaluate with the workchain
`targets`	true	`List`	List of structural parameter sets to evaluate
`metadata`	false
`structure_keyword`	false	`List`	Path to the structure input in the calculator builder.

Output	Required	Valid types	Description
`evaluation_results`	true	`List`	List of evaluation results for each target

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
490	Target parameter vector is incompatible with the structure Bravais lattice.
491	Generated structure could not be standardized with spglib.
492	Generated structure magnetic moments could not be preserved.
493	Generated structure could not be assembled before calculator submission.

reoptimize.FleurRelaxLatticeProblem

class: aiida_reoptimize.workflows.Evaluation.fleur_evaluators:FleurRelaxLatticeProblem

Evaluate lattice perturbations with the FLEUR relax workchain. The workflow accepts the generic static evaluator inputs and forwards the resolved builder parameters to ``FleurRelaxWorkChain``.

Input	Required	Valid types	Description
`calculator_parameters`	true	`Dict`	Parameters for the calculator workchain
`structure`	true	`StructureData`	Structure to evaluate with the workchain
`targets`	true	`List`	List of structural parameter sets to evaluate
`metadata`	false
`structure_keyword`	false	`List`	Path to the structure input in the calculator builder.

Output	Required	Valid types	Description
`evaluation_results`	true	`List`	List of evaluation results for each target

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
490	Target parameter vector is incompatible with the structure Bravais lattice.
491	Generated structure could not be standardized with spglib.
492	Generated structure magnetic moments could not be preserved.
493	Generated structure could not be assembled before calculator submission.

reoptimize.CrystalLatticeProblem

class: aiida_reoptimize.workflows.Evaluation.crystal_evaluation:CrystalLatticeProblem

Evaluate lattice perturbations with the CRYSTAL base workchain. Inputs inherited from :class:`StaticEvalLatticeProblem`: - ``structure``: source crystal structure. - ``targets``: list of lattice parameter perturbations. - ``calculator_parameters``: inputs forwarded to CRYSTAL. - ``structure_keyword``: path to the structure input in the builder.

Input	Required	Valid types	Description
`calculator_parameters`	true	`Dict`	Parameters for the calculator workchain
`structure`	true	`StructureData`	Structure to evaluate with the workchain
`targets`	true	`List`	List of structural parameter sets to evaluate
`metadata`	false
`structure_keyword`	false	`List`	Path to the structure input in the calculator builder.

Output	Required	Valid types	Description
`evaluation_results`	true	`List`	List of evaluation results for each target

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
490	Target parameter vector is incompatible with the structure Bravais lattice.
491	Generated structure could not be standardized with spglib.
492	Generated structure magnetic moments could not be preserved.
493	Generated structure could not be assembled before calculator submission.