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Clustrix

Tests Code style: black Linting: flake8 Type Checking: mypy PyPI version Downloads Documentation Python 3.10+ License: MIT

Clustrix is a Python package that enables seamless distributed computing on clusters. With a simple decorator, you can execute any Python function remotely on cluster resources while automatically handling dependency management, environment setup, and result collection.

Features

  • Simple Decorator Interface: Just add @cluster to any function
  • Automated SSH Key Setup: Create and deploy SSH keys to enable secure passwordless authentication with one click or API call
  • Interactive Jupyter Widget: %%remote magic command with GUI configuration manager
  • Multiple Cluster Backends: SLURM, SSH and HuggingFace Jobs are verified working; PBS, SGE and Kubernetes are implemented but untested (see Supported Cluster Types)
  • Unified Filesystem Utilities: Work with files seamlessly across local and remote clusters
  • Automatic Dependency Management: Captures and replicates your exact Python environment
  • Loop Parallelization: Automatically distributes loops across cluster nodes
  • Flexible Configuration: Easy setup with config files, environment variables, or interactive widget
  • Error Handling: Comprehensive error reporting and job monitoring

Read Supported Cluster Types before relying on a backend. Not everything in this package works, and the sections below say which parts do.

Quick Start

Installation

pip install clustrix

Basic Configuration

import clustrix

# Configure your cluster
clustrix.configure(
    cluster_type='slurm',
    cluster_host='your-cluster.example.com',
    username='your-username',
    default_cores=4,
    default_memory='8GB'
)

Using the Decorator

from clustrix import cluster

@cluster(cores=8, memory='16GB', time='02:00:00')
def expensive_computation(data, iterations=1000):
    import numpy as np
    array = np.asarray(data)
    result = 0
    for i in range(iterations):
        result += np.sum(array ** 2)
    return result

# This function will execute on the cluster
data = [1, 2, 3, 4, 5]
result = expensive_computation(data, iterations=10000)
print(f"Result: {result}")

Jupyter Notebook Integration

Clustrix ships an IPython magic that opens a configuration widget in the notebook:

%%remote

Importing clustrix registers the magic but does not display the widget -- a library should not inject UI as a side effect of being imported. Run %%remote in a cell when you want the widget, or call clustrix.notebook_magic.display_config_widget(). Setting CLUSTRIX_AUTO_WIDGET=1 restores the old display-on-import behaviour.

%%clusterfy still works as a deprecated alias and emits a DeprecationWarning.

Interactive Configuration Widget

The widget edits the same settings as clustrix.configure() and applies them to the current session.

Clustrix widget in JupyterLab, light theme

Its colours resolve through JupyterLab's own theme variables, so it follows the notebook theme instead of carrying a second hand-maintained dark stylesheet:

The same widget in JupyterLab's dark theme

"Show advanced" reveals package manager, Python executable, environment variables, module loads and pre-execution commands:

Widget with the Advanced panel expanded

What the widget covers

The cluster type dropdown offers local, ssh, slurm, pbs, sge, kubernetes and huggingface.

  • ssh, slurm, pbs, sge show the connection section: host, port, username, SSH key file, password, remote work directory, an environment variable to read the password from, and an "Auto setup SSH keys" button.
  • huggingface shows namespace, flavor, token, and an "Allow paid GPU flavors" checkbox. GPU flavors bill by the second, so that box has to be ticked before one is accepted.
  • kubernetes shows a Kubernetes section with namespace, image, service account and image pull policy. (k8s_namespace, k8s_image and the rest) can only be set from a config file or clustrix.configure().

There are no AWS, GCP, Azure or Lambda Cloud entries: those backends are unverified (see Cloud Providers).

Using the widget
  1. Select a profile: choose one from the dropdown or add a new one with +
  2. Edit settings: cluster type, resources, connection details
  3. Advanced options: click "Show advanced" for environment setup
  4. Test: "Test connection" and "Test job submission" report into the Output panel at the bottom of the widget
  5. Apply: "Apply" calls configure() with these settings, so subsequent @cluster functions use them
  6. Save for later: "Save" writes the profile to the named configuration file

Configuration File

Create a clustrix.yml file in your project directory:

cluster_type: slurm
cluster_host: cluster.example.com
username: myuser
key_file: ~/.ssh/id_rsa

default_cores: 4
default_memory: 8GB
default_time: "01:00:00"
default_partition: gpu

remote_work_dir: /scratch/myuser/clustrix
conda_env_name: myproject

auto_parallel: true
max_parallel_jobs: 50
cleanup_on_success: true

module_loads:
  - python/3.9
  - cuda/11.2

environment_variables:
  CUDA_VISIBLE_DEVICES: "0,1"

remote_work_dir defaults to ~/.clustrix/jobs. It must be on a filesystem the compute node can see: on SLURM, PBS and SGE each node has its own /tmp, so an environment built on the login node is simply absent at run time and the job dies with exit 127 before writing any diagnostics. A home directory or a shared scratch path (as above) both work; /tmp does not.

Clustrix reads config.yml, config.yaml or config.json from ~/.clustrix, then clustrix.yml/.yaml/.json from the current directory, and stops at the first one it finds. Setting CLUSTRIX_CONFIG_DIR moves the first of those locations somewhere else, which matters in containers and CI images where $HOME is not writable or not persistent, on machines shared by several projects, and in tests -- without it, the widget's "Save" button writes into your real ~/.clustrix during a test run.

Two timeouts are worth knowing about:

  • ssh_connect_timeout (default 30 seconds) bounds how long paramiko waits to establish a connection. The OS default is minutes, which turns an unreachable host into a hang rather than an error.
  • venv_setup_timeout (default 300 seconds) bounds remote virtualenv creation.

SSH Key Automation

Clustrix provides automated SSH key setup: it generates a key, deploys it to the cluster and writes the ~/.ssh/config entry in one call, instead of doing those three steps by hand.

Quick Setup Methods

Method 1: Jupyter Widget (Recommended)

Open the widget with the %%remote magic:

%%remote
  1. Choose a remote cluster type (ssh, slurm, pbs or sge) so the connection section appears
  2. Enter your cluster hostname and username
  3. Enter your password
  4. Click "Auto setup SSH keys"

Method 2: CLI Command

# Basic setup
clustrix ssh-setup --host cluster.university.edu --user your_username

# With custom alias for easy access
clustrix ssh-setup --host cluster.university.edu --user your_username --alias my_hpc

# Now you can connect with: ssh my_hpc

Method 3: Python API

from clustrix import setup_ssh_keys_with_fallback
from clustrix.config import ClusterConfig

config = ClusterConfig(
    cluster_type="slurm",
    cluster_host="cluster.university.edu", 
    username="your_username"
)

result = setup_ssh_keys_with_fallback(config)
if result["success"]:
    print("✅ SSH keys setup successfully!")

Key Features

  • 🔒 Secure: Ed25519 keys with proper permissions (600/644)
  • 🧹 Smart Cleanup: Automatically removes conflicting old keys
  • 🔄 Key Rotation: Force refresh to generate new keys
  • 🌐 Cross-platform: Works on Windows, macOS, Linux
  • 🏢 Enterprise Ready: Handles Kerberos clusters gracefully
  • 💡 Smart Fallbacks: Environment-specific password retrieval

Password Fallback System

No need to enter passwords manually! Clustrix automatically retrieves passwords from:

  • Google Colab: Colab secrets (stored securely)
  • Environment Variables: CLUSTRIX_PASSWORD_* or CLUSTER_PASSWORD
  • Interactive Prompts: GUI popups in notebooks, terminal prompts in CLI

Enterprise Cluster Support

For university/enterprise clusters using Kerberos authentication:

# Clustrix deploys keys successfully, then use Kerberos for auth
kinit your_netid@UNIVERSITY.EDU
ssh your_netid@cluster.university.edu

📖 For complete details, try the interactive SSH Key Automation Tutorial Open In Colab

Advanced Usage

Unified Filesystem Utilities

Clustrix provides unified filesystem operations that work seamlessly across local and remote clusters:

from clustrix import cluster_ls, cluster_find, cluster_stat, cluster_exists, cluster_glob
from clustrix.config import ClusterConfig

# Configure for local or remote operations
config = ClusterConfig(
    cluster_type="slurm",  # or "local" for local operations
    cluster_host="cluster.edu",
    username="researcher",
    remote_work_dir="/scratch/project"
)

# List directory contents (works locally and remotely)
files = cluster_ls("data/", config)

# Find files by pattern
csv_files = cluster_find("*.csv", "datasets/", config)

# Check file existence
if cluster_exists("results/output.json", config):
    print("Results already computed!")

# Get file information
file_info = cluster_stat("large_dataset.h5", config)
print(f"Dataset size: {file_info.size / 1e9:.1f} GB")

# Use with @cluster decorator for data-driven workflows
@cluster(cores=8)
def process_datasets(config):
    # Find all data files on the cluster
    data_files = cluster_glob("*.csv", "input/", config)
    
    results = []
    for filename in data_files:  # Loop gets parallelized automatically
        # Check file size before processing
        file_info = cluster_stat(filename, config)
        if file_info.size > 100_000_000:  # Large files
            result = process_large_file(filename, config)
        else:
            result = process_small_file(filename, config)
        results.append(result)
    
    return results

Available filesystem operations:

  • cluster_ls() - List directory contents
  • cluster_find() - Find files by pattern (recursive)
  • cluster_stat() - Get file information (size, modified time, permissions)
  • cluster_exists() - Check if file/directory exists
  • cluster_isdir() / cluster_isfile() - Check file type
  • cluster_glob() - Pattern matching for files
  • cluster_du() - Directory usage information
  • cluster_count_files() - Count files matching pattern

Cost Monitoring

Clustrix includes cost estimation for cloud providers. This is independent of the (broken) cloud execution backends: it queries pricing and reports local resource usage, and never submits a job.

from clustrix import get_cost_monitor

monitor = get_cost_monitor('gcp')

cost_estimate = monitor.estimate_cost('n2-standard-4', hours_used=2.0)
print(f"Estimated cost: ${cost_estimate.estimated_cost:.2f}")

pricing = monitor.get_pricing_info()          # {instance_type: hourly_usd}

usage = monitor.get_resource_usage()          # CPU/memory/GPU on this machine
recommendations = monitor.get_cost_optimization_recommendations(
    usage, cost_estimate
)

get_cost_optimization_recommendations() takes the usage and the estimate as positional arguments; calling it with none raises TypeError.

Providers with a cost monitor: AWS, Google Cloud, Azure, Lambda Cloud. Where a live pricing API is unavailable the monitor falls back to a hardcoded table and says so on stderr.

Custom Resource Requirements

@cluster(
    cores=16,
    memory='32GB',
    time='04:00:00',
    partition='gpu',
    environment='tensorflow-env'
)
def train_model(data, epochs=100):
    # Your machine learning code here
    pass

Manual Parallelization Control

@cluster(parallel=False)  # Disable automatic loop parallelization
def sequential_computation(data):
    result = []
    for item in data:
        result.append(process_item(item))
    return result

@cluster(parallel=True)   # Enable automatic loop parallelization
def parallel_computation(data):
    results = []
    for item in data:  # This loop will be automatically distributed
        results.append(expensive_operation(item))
    return results

Different Cluster Types

# SLURM cluster
clustrix.configure(cluster_type='slurm', cluster_host='slurm.example.com')

# Simple SSH execution (no scheduler)
clustrix.configure(cluster_type='ssh', cluster_host='server.example.com')

# HuggingFace Jobs (no host: work is submitted over an HTTP API)
clustrix.configure(cluster_type='huggingface', hf_namespace='my-org')

# PBS and SGE clusters (implemented, not verified against real hardware)
clustrix.configure(cluster_type='pbs', cluster_host='pbs.example.com')
clustrix.configure(cluster_type='sge', cluster_host='sge.example.com')

# Kubernetes (implemented, not verified against a real cluster)
clustrix.configure(cluster_type='kubernetes')

HuggingFace Jobs

cluster_type="huggingface" runs each function inside a HuggingFace Job. It needs no cluster reservation, no VPN and no institutional SSH credentials, which is why the integration tests use it.

import clustrix
from clustrix import cluster

clustrix.configure(
    cluster_type='huggingface',
    hf_token='hf_...',        # optional: HF_TOKEN or `hf auth login` also work
    hf_namespace='my-org',    # usually an org, not a personal account
)

@cluster(cores=2)
def where_am_i():
    import platform
    return platform.node(), platform.python_version()

print(where_am_i())

How a job is carried out: the function, its arguments and its keyword arguments are serialized with dill and passed to the container in an environment variable; the container decodes them, calls the function, and prints the serialized result between two marker lines; this side reads the job's logs and decodes what is between them. There is no shared filesystem, so nothing is uploaded and nothing is left behind.

Configuration:

Option Default Notes
hf_namespace hf_username The account the job is billed to. Personal accounts are often not on a plan that can run jobs, so this is usually an org.
hf_flavor cpu-basic Hardware tier.
hf_image python:<your minor version>-slim See below.
hf_job_timeout 30m Passed to the HF API.
hf_allow_gpu_flavors False Must be True before any non-cpu- flavor is accepted.

Three things regularly catch people out:

  • The image tracks your local Python. dill payloads carry CPython bytecode, which is not portable across minor versions, so the container image defaults to the calling interpreter's version. Overriding hf_image with a mismatched Python is the single most likely way to get an "unknown opcode" failure.
  • GPU flavors bill by the second. Any flavor whose name does not start with cpu- is treated as a GPU tier and rejected unless hf_allow_gpu_flavors=True. The check is a prefix test rather than a list of GPU names, so new HF hardware fails closed rather than being waved through.
  • Payloads are capped at 256 KB once base64-encoded. Pass large data through a Hub dataset and load it inside the function rather than closing over it.

Deserializing a dill payload executes arbitrary code, so results are not trusted on sight. Each job is given a fresh random key as a job secret; the container prints an HMAC-SHA256 of the bytes it emitted, and clustrix refuses to unpickle anything whose tag does not verify. The SSH and scheduler paths verify their results the same way.

Cloud Providers

The provider= argument to @cluster ('aws', 'gcp', 'azure', 'lambda', 'huggingface') routes to the AWS EC2, Google Compute Engine, Azure VM and Lambda Cloud backends. None of them has been shown to run a job end to end. Until recently the path could not have run at all: the serializer writes the function under a "function" key while the remote bootstrap read "func", so every cloud job died with a KeyError on its first line. That was fixed (issue #119), but nothing has since demonstrated a completed cloud job, and scripts/collect_execution_evidence.py does not cover these backends.

Treat the cloud tutorials in the documentation as a description of the intended interface rather than a record of something that has been run. The notebook widget does not offer these as cluster types.

The pricing and cost-estimation clients for those providers (see Cost Monitoring) are separate code and do work; they query provider pricing APIs and do not submit jobs.

cluster_type='huggingface' (HuggingFace Jobs, above) is a different thing from provider='huggingface' (the HuggingFace Spaces provider, which never satisfied the dispatch interface). Use the former.

Command Line Interface

# Configure Clustrix
clustrix config --cluster-type slurm --cluster-host cluster.example.com --cores 8

# Check current configuration
clustrix config

# Load configuration from file
clustrix load my-config.yml

# Check cluster status
clustrix status

# Set up SSH keys for a cluster
clustrix ssh-setup --host cluster.example.com --user myuser

# Manage stored credentials
clustrix credentials --help

How It Works

  1. Function Serialization: Clustrix captures your function, arguments, and dependencies using advanced serialization
  2. Environment Replication: Creates an identical Python environment on the cluster with all required packages
  3. Job Submission: Submits your function as a job to the cluster scheduler
  4. Execution: Runs your function on cluster resources with specified requirements
  5. Result Collection: Automatically retrieves results once execution completes
  6. Cleanup: Optionally cleans up temporary files and environments

Important Notes

⚠️ REPL/Interactive Python Limitation: Functions defined interactively in the Python REPL (command line python interpreter) cannot be serialized for remote execution because their source code is not available. This affects:

  • Interactive Python sessions (python command)
  • Some notebook environments that don't preserve function source

✅ Recommended Approach: Define functions in:

  • Python files (.py scripts)
  • Jupyter notebooks
  • IPython environments
  • Any environment where inspect.getsource() can access the function source code
# ❌ This won't work in interactive Python REPL
>>> @cluster(cores=2)
... def my_function(x):
...     return x * 2
>>> my_function(5)  # Error: source code not available

# ✅ This works in .py files and notebooks
@cluster(cores=2)
def my_function(x):
    return x * 2

result = my_function(5)  # Works correctly

Supported Cluster Types

cluster_type Status
slurm Verified. A real job ran on discovery.dartmouth.edu and returned its result.
ssh Verified. Direct execution over SSH with no scheduler; a real job ran on an 8-GPU host.
huggingface Verified. HuggingFace Jobs; a real job ran in a container.
local Runs in local processes. Used for development and the fast tests.
pbs Implemented, not verified. PBS and SGE do not use the two-venv setup path and have not been run against real hardware.
sge Implemented, not verified. Same caveat as PBS.
AWS / GCP / Azure / Lambda VM backends Unverified. No cloud job has been shown to run end to end. See Cloud Providers.

The three "Verified" rows are the backends exercised by scripts/collect_execution_evidence.py, which submits a genuine job to each reachable target, waits for it, and prints what came back. Nothing in it is mocked, and a target it cannot reach is reported as skipped rather than as passing:

python scripts/collect_execution_evidence.py            # all reachable targets
python scripts/collect_execution_evidence.py slurm gpu  # a subset

Credentials come from ~/.clustrix-dev-credentials or from the environment (CLUSTRIX_SLURM_PASSWORD, CLUSTRIX_GPU_PASSWORD, HF_TOKEN). The transcript of the last run is in docs/evidence/execution-evidence.txt.

Repository Structure

The Clustrix repository follows standard Python project organization:

clustrix/
├── clustrix/              # Main package source code
│   ├── __init__.py       # Package initialization and public API
│   ├── decorator.py      # @cluster decorator implementation
│   ├── config.py         # Configuration management
│   ├── executor_*.py     # Execution engines (core, connections, schedulers, etc.)
│   ├── filesystem.py     # Cross-cluster filesystem utilities
│   ├── utils.py          # Core utilities and job management
│   ├── cli.py            # Command line interface
│   ├── kubernetes/       # Kubernetes providers (AWS, GCP, Azure, etc.)
│   └── pricing_clients/  # Cost monitoring integrations
├── tests/                # Test suite organized by category
│   ├── unit/            # Fast unit tests (run in CI)
│   ├── integration/     # Provisions REAL billable AWS resources;
│   │                    # refuses to run without CLUSTRIX_ALLOW_BILLABLE=1
│   ├── real_world/      # Tests requiring actual cluster access
│   ├── comprehensive/   # Performance and edge case tests
│   └── infrastructure/  # Test infrastructure setup
├── docs/                # Documentation and tutorials
│   ├── source/          # Sphinx documentation source
│   ├── notebooks/       # Tutorial notebooks
│   └── *.md             # Various documentation files
├── scripts/             # Utility scripts for development
│   ├── check_quality.py               # Code quality validation
│   ├── pre_push_check.py              # Pre-push validation script
│   ├── run_real_world_tests.py        # Real world test runner
│   └── collect_execution_evidence.py  # Real job on every reachable backend
└── .github/             # CI/CD configuration
    ├── workflows/       # GitHub Actions workflows
    └── ISSUE_TEMPLATE/  # Issue templates

Development Workflow

  • Testing: Use pytest tests/unit/ for development testing. tests/integration/ provisions real, billable AWS resources and is refused unless CLUSTRIX_ALLOW_BILLABLE=1 is set deliberately (#109).
  • Quality Checks: Run python scripts/check_quality.py before committing
  • Real World Tests: Use python scripts/run_real_world_tests.py when credentials available
  • Documentation: Build with cd docs && make html

Dependencies

Clustrix automatically handles dependency management by:

  • Capturing your current Python environment with pip freeze
  • Creating virtual environments on cluster nodes
  • Installing exact package versions to match your local environment
  • Supporting conda environments for complex scientific software stacks

Error Handling and Monitoring

from clustrix import ClusterExecutor

# Monitor job status
executor = ClusterExecutor(clustrix.get_config())
job_id = "12345"
status = executor.get_job_status(job_id)

# Cancel jobs if needed
executor.cancel_job(job_id)

Examples

Machine Learning Training

@cluster(cores=8, memory='32GB', time='12:00:00', partition='gpu')
def train_neural_network(training_data, model_config):
    import tensorflow as tf
    
    model = tf.keras.Sequential([
        tf.keras.layers.Dense(128, activation='relu'),
        tf.keras.layers.Dense(10, activation='softmax')
    ])
    
    model.compile(optimizer='adam', loss='sparse_categorical_crossentropy')
    model.fit(training_data, epochs=model_config['epochs'])
    
    return model.get_weights()

# Execute training on cluster
weights = train_neural_network(my_data, {'epochs': 50})

Scientific Computing

@cluster(cores=16, memory='64GB')
def monte_carlo_simulation(n_samples=1000000):
    import numpy as np
    
    # This loop will be automatically parallelized
    results = []
    for i in range(n_samples):
        x, y = np.random.random(2)
        if x*x + y*y <= 1:
            results.append(1)
        else:
            results.append(0)
    
    pi_estimate = 4 * sum(results) / len(results)
    return pi_estimate

pi_value = monte_carlo_simulation(10000000)

Data Processing Pipeline

@cluster(cores=8, memory='16GB')
def process_large_dataset(file_path, chunk_size=10000):
    import pandas as pd
    
    results = []
    for chunk in pd.read_csv(file_path, chunksize=chunk_size):
        # Process each chunk
        processed = chunk.groupby('category').sum()
        results.append(processed)
    
    return pd.concat(results)

# Process data on cluster
processed_data = process_large_dataset('/path/to/large_file.csv')

Testing Philosophy

The goal is that anything claimed to work has been run for real, against real infrastructure, and that the transcript is reproducible by someone else in one command. scripts/collect_execution_evidence.py is that command, and docs/evidence/execution-evidence.txt is its output.

The existing test suite does not meet that goal yet. It is being worked towards, and the README should not be read as saying it has been reached:

  • 42 of 197 test modules (21%) still use unittest.mock. Migrating them is in progress; the claim that this project uses zero mocks was not true.
  • The main CI workflow runs tests/unit/ plus a local-only slice of the integration tests. The SSH, scheduler and cloud tests need credentials CI does not have.
  • No trustworthy coverage figure has been measured. Several conflicting numbers exist in old artifacts; none of them is reproducible, which is why this README no longer carries a coverage badge.

Running Tests

# Fast unit tests (what CI runs)
pytest tests/unit/ -q

# Everything except tests needing real cluster access
pytest tests/ -m "not real_world"

# A real job on every reachable backend, nothing mocked
python scripts/collect_execution_evidence.py

# Comprehensive real-world tests (requires infrastructure)
python tests/run_real_world_tests.py

# Setup local test infrastructure (Docker-based)
python tests/infrastructure/setup_test_infrastructure.py setup

# Run specific test categories
pytest tests/comprehensive/test_edge_cases_real.py
pytest tests/comprehensive/test_performance_benchmarks_real.py
pytest tests/comprehensive/test_failure_recovery_real.py

Test Infrastructure

Clustrix provides Docker-based local test infrastructure for cost-free testing:

  • Kubernetes: Kind (Kubernetes in Docker) cluster
  • SSH Server: OpenSSH test server on port 2222
  • SLURM Mock: Simulated SLURM scheduler
  • MinIO: S3-compatible object storage
  • PostgreSQL: Database for state management
  • Redis: Cache and message queue

Test Categories

  1. Unit Tests: Core functionality with local execution
  2. Integration Tests: Multi-component interactions with real services
  3. Edge Cases: Boundary conditions and unusual scenarios
  4. Performance: Latency, throughput, and scalability benchmarks
  5. Failure Recovery: Error handling and resilience testing

Code Quality

Clustrix maintains high code quality standards:

  • Code Style: Enforced with Black formatter
  • Linting: Checked with flake8
  • Type Checking: Validated with mypy
  • CI/CD: GitHub Actions for automated testing

To check code quality locally:

# Run comprehensive quality check (auto-retries until clean)
python scripts/pre_push_check.py

# Run individual checks
pytest --cov=clustrix --cov-report=term
black clustrix/
flake8 clustrix/
mypy clustrix/

Pre-commit Hooks

Pre-commit hooks automatically run quality checks before each commit:

# Install pre-commit hooks
pre-commit install

# Manual run
pre-commit run --all-files

Additional Documentation

For more detailed information on specific topics, see the organized documentation in the docs/ directory:

Cloud Provider Setup

GPU Computing

Technical Design

Complete Documentation

Contributing

We welcome contributions! Please see our Contributing Guide for details.

License

Clustrix is released under the MIT License. See LICENSE for details.

Support

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