Workflows ========= Evaluation ----------- .. autoclass:: aiida_reoptimize.workflows.Evaluation.crystal_evaluation.CrystalLatticeProblem :members: .. autoclass:: aiida_reoptimize.workflows.Evaluation.fleur_evaluators.FleurSCFLatticeProblem :members: .. autoclass:: aiida_reoptimize.workflows.Evaluation.fleur_evaluators.FleurRelaxLatticeProblem :members: Common Helpers --------------- .. autofunction:: aiida_reoptimize.workflows.Optimization._common.output_path_extractor .. autoclass:: aiida_reoptimize.workflows.Optimization._common.StaticOptimizerBinding :members: .. autoclass:: aiida_reoptimize.workflows.Optimization._common.FixedPyMOOAlgorithmMixin :members: CRYSTAL Optimizers ------------------- .. autoclass:: aiida_reoptimize.workflows.Optimization.Crystal.BaseCrystalOptimizer :members: .. autoclass:: aiida_reoptimize.workflows.Optimization.Crystal.AdamCrystalOptimizer :members: .. autoclass:: aiida_reoptimize.workflows.Optimization.Crystal.CDGCrystalOptimizer :members: .. autoclass:: aiida_reoptimize.workflows.Optimization.Crystal.RMSpropCrystalOptimizer :members: .. autoclass:: aiida_reoptimize.workflows.Optimization.Crystal.BFGSCrystalOptimizer :members: .. autoclass:: aiida_reoptimize.workflows.Optimization.Crystal.PyMOOCrystalOptimizer :members: .. autoclass:: aiida_reoptimize.workflows.Optimization.Crystal.G3PCXCrystalOptimizer :members: .. autoclass:: aiida_reoptimize.workflows.Optimization.Crystal.NRBOCrystalOptimizer :members: FLEUR SCF Optimizers --------------------- .. autoclass:: aiida_reoptimize.workflows.Optimization.FleurSCF.BaseFleurSCFOptimizer :members: .. autoclass:: aiida_reoptimize.workflows.Optimization.FleurSCF.AdamFleurSCFOptimizer :members: .. autoclass:: aiida_reoptimize.workflows.Optimization.FleurSCF.CDGFleurSCFOptimizer :members: .. autoclass:: aiida_reoptimize.workflows.Optimization.FleurSCF.RMSpropFleurSCFOptimizer :members: .. autoclass:: aiida_reoptimize.workflows.Optimization.FleurSCF.BFGSFleurSCFOptimizer :members: .. autoclass:: aiida_reoptimize.workflows.Optimization.FleurSCF.PyMOOFleurSCFOptimizer :members: .. autoclass:: aiida_reoptimize.workflows.Optimization.FleurSCF.G3PCXFleurSCFOptimizer :members: .. autoclass:: aiida_reoptimize.workflows.Optimization.FleurSCF.NRBOFleurSCFOptimizer :members: FLEUR Relax Optimizers ----------------------- .. autoclass:: aiida_reoptimize.workflows.Optimization.FleurRelax.BaseFleurRelaxOptimizer :members: .. autoclass:: aiida_reoptimize.workflows.Optimization.FleurRelax.AdamFleurRelaxOptimizer :members: .. autoclass:: aiida_reoptimize.workflows.Optimization.FleurRelax.CDGFleurRelaxOptimizer :members: .. autoclass:: aiida_reoptimize.workflows.Optimization.FleurRelax.RMSpropFleurRelaxOptimizer :members: .. autoclass:: aiida_reoptimize.workflows.Optimization.FleurRelax.BFGSFleurRelaxOptimizer :members: .. autoclass:: aiida_reoptimize.workflows.Optimization.FleurRelax.PyMOOFleurRelaxOptimizer :members: .. autoclass:: aiida_reoptimize.workflows.Optimization.FleurRelax.G3PCXFleurRelaxOptimizer :members: .. autoclass:: aiida_reoptimize.workflows.Optimization.FleurRelax.NRBOFleurRelaxOptimizer :members: