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Table of contents

  • 1. General
  • 2. Tutorials: Getting Started
  • 3. Tutorials: ReaxFF & DFTB
  • 4. Tutorials: Advanced ParAMS
  • 5. Input file: params.in
    • 5.1. General input
    • 5.2. Task: Optimization
      • 5.2.1. Optimization in ParAMS 2023.1
      • 5.2.2. General Naming Pattern
      • 5.2.3. Optimizers
      • 5.2.4. Stoppers and Exit Conditions
      • 5.2.5. Generator, Selector, Spawning
      • 5.2.6. Parallelization options
      • 5.2.7. Checkpoints
      • 5.2.8. Output and logging
      • 5.2.9. Parameter constraints
      • 5.2.10. Other input
    • 5.3. Task: SinglePoint
    • 5.4. Task: Sensitivity
    • 5.5. Task: GenerateReference
  • 6. ParAMS Main Script
  • 7. Python Classes and Functions
  • 8. User Interventions
  • 9. Required Citations
  • 10. Frequently Asked Questions
ParAMS
  • Documentation/
  • ParAMS/
  • 5. Input file: params.in/
  • 5.2. Task: Optimization

5.2. Task: OptimizationΒΆ

  • 5.2.1. Optimization in ParAMS 2023.1
  • 5.2.2. General Naming Pattern
  • 5.2.3. Optimizers
  • 5.2.4. Stoppers and Exit Conditions
  • 5.2.5. Generator, Selector, Spawning
  • 5.2.6. Parallelization options
  • 5.2.7. Checkpoints
  • 5.2.8. Output and logging
  • 5.2.9. Parameter constraints
  • 5.2.10. Other input
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