Struct CleanupManager 

pub struct CleanupManager {
    config: CleanupConfig,
    program: QMProgram,
}

Manages cleanup operations for quantum chemistry calculations.

Fields

config: CleanupConfig

Cleanup configuration with whitelist

program: QMProgram

QM program type

Implementations

impl CleanupManager

pub fn new(config: CleanupConfig, program: QMProgram) -> Self

Creates a new cleanup manager.

Arguments

• config - Cleanup configuration with whitelist
• program - QM program type

Returns

Returns a new CleanupManager instance

pub fn cleanup_directory(&self, directory: &Path) -> Result<()>

Cleans up temporary files in the specified directory.

Uses a smart approach: preserves essential files and keeps only the latest .engrad files to prevent bus errors from excessive files.

Arguments

• directory - Path to the directory to clean (e.g., job directory from input file stem)

Returns

Returns Ok(()) on success or a CleanupError on failure

fn find_max_step_number(&self, files: &[(PathBuf, String)]) -> usize

Finds the maximum step number from .inp files in the directory.

Scans for files matching the pattern {N}_state_{A|B}.inp and returns the maximum step number N found.

Arguments

• files - List of (path, filename) tuples

Returns

Returns the maximum step number found, or 0 if no step-based files exist

fn extract_step_from_engrad(&self, filename: &str) -> Option<usize>

Extracts the step number from a .engrad filename.

Parses files matching the pattern {N}_state_{A|B}.engrad and returns the step number N.

Arguments

• filename - The filename to parse

Returns

Returns Some(step_number) if the filename matches the pattern, None otherwise

pub fn should_preserve_file( &self, extension: &str, _path: &Path, filename: &str, max_step: usize, ) -> bool

Determines if a file should be preserved (whitelist check with step-based filtering).

Files are preserved based on:

1. Extension in whitelist (always keep)
2. Special filename patterns (always keep)
3. .engrad files from the latest step (keep only)
4. All other files (delete)

Arguments

• extension - File extension without the dot
• path - Full file path
• filename - Just the filename
• max_step - Maximum step number from .inp files

Returns

Returns true if the file should be preserved, false otherwise

pub fn cleanup_file(&self, file_path: &Path) -> Result<bool>

Cleans up a single file if it’s not in the whitelist.

Note: For .engrad files, this method conservatively deletes them unless they are from the latest step. To use step-based filtering, use cleanup_directory() instead.

Arguments

• file_path - Path to the file to clean

Returns

Returns Ok(true) if file was deleted, Ok(false) if preserved

fn should_preserve_file_simple(&self, extension: &str, filename: &str) -> bool

Simplified whitelist check for files that don’t need step-based filtering.

Arguments

• extension - File extension without the dot
• filename - Just the filename

Returns

Returns true if the file should be preserved, false otherwise

pub fn config(&self) -> &CleanupConfig

Gets the cleanup configuration (read-only).

pub fn would_preserve(&self, file_path: &Path) -> bool

Checks if a file would be preserved without actually cleaning it

Note: For .engrad files, this returns false (use cleanup_directory for step-based filtering)

Arguments

• file_path - Path to check

Returns

Returns true if the file would be preserved (is in whitelist)