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 0.8.12

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.
400	Optimization did not converge within the maximum iterations.
401	Optimization failed to find a valid solution.
402	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.
400	Optimization did not converge within the maximum iterations.
401	Optimization failed to find a valid solution.
402	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.
400	Optimization did not converge within the maximum iterations.
401	Optimization failed to find a valid solution.
402	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.
401	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.
401	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.
401	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.
400	Optimization did not converge within the maximum iterations.
401	Optimization failed to find a valid solution.
402	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.
400	Optimization did not converge within the maximum iterations.
401	Optimization failed to find a valid solution.
402	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.
400	Optimization did not converge within the maximum iterations.
401	Optimization failed to find a valid solution.
402	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.
400	Optimization did not converge within the maximum iterations.
401	Optimization failed to find a valid solution.
402	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.
401	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.
401	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.
401	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.
400	Optimization did not converge within the maximum iterations.
401	Optimization failed to find a valid solution.
402	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.
400	Optimization did not converge within the maximum iterations.
401	Optimization failed to find a valid solution.
402	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.
400	Optimization did not converge within the maximum iterations.
401	Optimization failed to find a valid solution.
402	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.
400	Optimization did not converge within the maximum iterations.
401	Optimization failed to find a valid solution.
402	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.
400	Optimization did not converge within the maximum iterations.
401	Optimization failed to find a valid solution.
402	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.
401	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.
401	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.
401	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.

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.

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.