File job_checker.h¶
↰ Parent directory (job_management)
Job status checking and file organization system for Gaussian calculations.
Definition (job_management/job_checker.h)¶
Detailed Description¶
Le Nhan Pham
2025
This header defines a comprehensive job management system for organizing Gaussian computational chemistry calculations based on their completion status. The system can identify completed jobs, failed jobs, and specific failure types like PCM convergence issues, then organize them into appropriate directories.
Status Categories
The system recognizes several job completion states:
COMPLETED: Normal termination with successful results
ERROR: General error termination requiring investigation
PCM_FAILED: Specific PCM (Polarizable Continuum Model) convergence failure
RUNNING: Job still in progress (not yet terminated)
UNKNOWN: Cannot determine status from available information
Organization
The job checker can automatically organize files into directories based on status:
Completed jobs → “done” directory (configurable suffix)
Error jobs → “errorJobs” directory
PCM failures → “PCMMkU” directory
Related files (.gau, .chk) are moved together with .log files
Integration
The job checker integrates with the main processing system to provide:
Resource-aware processing with memory and thread management
Progress reporting for large job sets
Detailed error reporting and statistics
Thread-safe operation for concurrent job checking
Includes¶
extraction/gaussian_extractor.h(File gaussian_extractor.h)memorystringvector