aiida-reoptimize documentation

aiida-reoptimize is a framework for running advanced optimization workflows in computational materials science and chemistry, leveraging AiiDA workchains and the PyMOO optimization library. It supports lattice and atomic-position optimization for CRYSTAL and FLEUR simulation engines.

Getting Started

• Getting Started
  • Installation
  • Quick Start

User Guide

• Dynamic Workflows
  • OptimizerBuilder
  • Evaluator WorkChains
  • Extractors
• Static Workflows
  • Evaluation WorkChains
  • Optimization WorkChains
• Optimizers
  • Gradient-based Optimizers
  • PyMOO Optimizers
  • Parameter Normalization
• Structure Utilities
  • DynamicStructure
  • StructureCalculator
  • MPDS Structure Retrieval
  • FLEUR Utilities
  • Magnetic Moment Utilities

Reference

• Examples
  • OptimizerBuilder
  • Dummy Problems
  • Static Workflows
  • Targeted Examples
• Base Module
  • Evaluation WorkChains
  • OptimizerBuilder
  • Extractors
  • Utilities
• Optimizers
  • Optimizer Base
  • Gradient-based
  • PyMOO
  • Utilities
• Structure
  • Dynamic Structure
  • MPDS
  • FLEUR Utilities
  • Magnetic Moment Utilities
• Problems
• Workflows
  • Evaluation
  • Common Helpers
  • CRYSTAL Optimizers
  • FLEUR SCF Optimizers
  • FLEUR Relax Optimizers

Indices and tables

• Index

• Module Index