Enum CommandType

• Defined in File command_system.h

Enum Documentation

enum class CommandType

Enumeration of available command types in ComChemKit.

This enumeration defines all supported commands that can be executed by the ComChemKit application. Each command type corresponds to a specific functionality and has its own parameter requirements and execution flow.

Values:

enumerator EXTRACT

Default command - extract thermodynamic data from log files.

enumerator CHECK_DONE

Check and organize completed job calculations.

enumerator CHECK_ERRORS

Check and organize jobs that terminated with errors.

enumerator CHECK_PCM

Check and organize jobs with PCM convergence failures.

enumerator CHECK_IMAGINARY

Check and organize jobs with imaginary frequencies.

enumerator CHECK_ALL

Run comprehensive checks for all job types.

enumerator HIGH_LEVEL_KJ

Calculate high-level energies with output in kJ/mol units.

enumerator HIGH_LEVEL_AU

Calculate high-level energies with detailed output in atomic units.

enumerator EXTRACT_COORDS

Extract coordinates from log files and organize XYZ files.

enumerator CREATE_INPUT

Create Gaussian input files from XYZ files.

enumerator THERMO

Advanced thermodynamic analysis for multiple quantum chemistry programs.