PASTED documentation

Pointless Atom STructure with Entropy Diagnostics

A structure fuzzer for quantum-chemistry and machine-learning potential codes. PASTED generates random atomic clusters with configurable disorder metrics and feeds them to QC/ML engines to expose edge-case failures.

Getting started

• Quick start
  • Installation
  • Python API
  • CLI
  • Optimizer
  • GeneratorConfig — immutable configuration object
  • Affine transforms in StructureGenerator
  • Element sampling control (StructureGenerator)
  • Position-only optimization (StructureOptimizer)
  • Composition-only optimization (StructureOptimizer)
  • Optimizer case studies

Reference

• API reference
  • StructureGenerator & generate()
  • StructureOptimizer
  • GeneratorConfig
  • Placement functions
  • Metric functions
  • Atom utilities
  • IO utilities
• CLI reference
  • Core options
  • Element sampling control
  • Placement mode
  • Metric options
  • Filters
  • Physical constraints
  • Optimizer mode

Development

• Architecture
• Changelog