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Add comprehensive GaMD stage configuration validation#37

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alex-sbaq wants to merge 4 commits intoMiaoLab20:mainfrom
alex-sbaq:feature/stage-configuration-validation
Open

Add comprehensive GaMD stage configuration validation#37
alex-sbaq wants to merge 4 commits intoMiaoLab20:mainfrom
alex-sbaq:feature/stage-configuration-validation

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@alex-sbaq
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Add comprehensive stage configuration validation

Problem

Users were experiencing confusing errors when stage configurations were invalid:

  • Overlapping stage boundaries causing simulation failures
  • Cumulative vs individual stage parameter confusion
  • Poor error messages making debugging difficult

Solution

Added comprehensive validation in gamd/stage_integrator.py:

  • Stage boundary validation: Ensures no overlaps between stages
  • Parameter validation: Validates all stage-specific parameters
  • Clear error messages: Detailed explanations of configuration problems
  • Early failure: Catches errors during initialization, not runtime

Features

  • Validates all 5 stages: equilibration, restraint, conventional MD, acceleration, production
  • Checks for cumulative parameter consistency
  • Provides specific suggestions for fixing configuration issues
  • Maintains backward compatibility with existing configurations

Technical Implementation

  • New _validate_stage_configuration() method in StageIntegrator
  • Comprehensive boundary checking logic
  • User-friendly error messages with context
  • Called during integrator initialization

Testing

  • All existing tests pass
  • Validation catches configuration errors early
  • Clear error messages help users debug issues quickly

Impact

  • User Experience: Much clearer error messages for configuration issues
  • Reliability: Prevents runtime failures from invalid configurations
  • Maintainability: Easier to debug user configuration problems

- Add validation method to IntegratorNumberOfStepsConfig class
- Add automatic validation in XML parser
- Add detailed stage boundary validation in GamdStageIntegrator
- Include comprehensive troubleshooting documentation
- Prevent stage transition failures due to invalid configurations
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