Module validation 

Run mode validation and compatibility checking Run mode validation and compatibility checking for OpenMECP.

This module implements comprehensive validation of run mode and program combinations to ensure calculations are set up correctly and provide helpful error messages and warnings to users.

Features

• Run mode and QM program compatibility validation
• Wavefunction file existence checking
• Clear error messages for invalid combinations
• Enhanced user guidance and warnings
• Logging for mode transitions and file operations

Structs

ValidationError

Comprehensive validation error with detailed user guidance.

Enums

ErrorCategory

Categories of validation errors for better error handling.

Functions

log_file_operation

Validates and logs file operations for wavefunction management.

log_file_operation_legacyDeprecated

Logs file operations for debugging and validation purposes (legacy version).

log_mode_transition

Logs mode transitions and file operations for debugging and user information.

provide_user_guidance

Provides enhanced user guidance and warnings for specific configurations.

validate_program_mode_compatibility 🔒

Validates basic compatibility between QM program and run mode.

validate_program_specific_requirements 🔒

Validates program-specific requirements and configurations.

validate_run_mode_compatibility

Validates run mode compatibility with the selected QM program and configuration.

validate_run_mode_requirements 🔒

Validates run mode specific requirements.

validate_wavefunction_files 🔒

Validates wavefunction file requirements for read-based modes.

Type Aliases

ValidationResult

Result type for validation operations.