File module_executor.h

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Command execution functions for Gaussian Extractor.

Definition (utilities/module_executor.h)

Detailed Description

Le Nhan Pham

2025

This header defines the module execution functions that implement the actual functionality for each supported command in Gaussian Extractor. These functions are called by the main application after command parsing.

Execution Functions

• execute_extract_command: Process Gaussian log files and extract thermodynamic data

• execute_check_done_command: Identify and organize completed calculations

• execute_check_errors_command: Identify and organize failed calculations

• execute_check_pcm_command: Identify PCM convergence failures

• execute_check_all_command: Run comprehensive job status checks

• execute_high_level_kj_command: Calculate high-level energies with kJ/mol output

• execute_high_level_au_command: Calculate high-level energies with atomic unit output

Includes

• command_system.h (File command_system.h)

Functions

• Function execute_check_all_command()

• Function execute_check_done_command()

• Function execute_check_errors_command()

• Function execute_check_imaginary_command()

• Function execute_check_pcm_command()

• Function execute_create_input_command()

• Function execute_extract_command()

• Function execute_extract_coords_command()

• Function execute_high_level_au_command()

• Function execute_high_level_kj_command()