Code Refactor For Reproducibility

Use when refactoring research code for publication, adding documentation to existing analysis scripts, creating reproducible computational workflows, or preparing code for sharing with collaborators. Transforms research code into publication-ready, reproducible workflows. Adds documentation, implements error handling, creates environment specifications, and ensures computational reproducibility for scientific publications.

Research Code Reproducibility Refactoring Tool

Workflow Overview

Follow this sequence when refactoring a research codebase:

1. Analyze — identify reproducibility issues in existing code
2. Refactor — apply documentation, parameterization, and error handling
3. Specify environment — pin dependencies and create environment files
4. Validate — run tests and verify behaviour is unchanged

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Step 1: Analyze Code for Reproducibility Issues

Read each source file and check for the following problems. Document findings before making any changes.

Checklist: missing docstrings · hardcoded absolute paths · missing random seeds · bare except: clauses · unpinned imports · unexplained magic numbers

Example — detecting issues manually:

python

import ast, pathlib

def find_hardcoded_paths(source: str) -> list[str]:
    """Return string literals that look like absolute paths."""
    tree = ast.parse(source)
    return [
        node.s for node in ast.walk(tree)
        if isinstance(node, ast.Constant)
        and isinstance(node.s, str)
        and node.s.startswith("/")
    ]

source = pathlib.Path("analysis.py").read_text()
print(find_hardcoded_paths(source))

---

Step 2: Refactor for Best Practices

Apply improvements in place. Always back up originals first.

2a. Add docstrings

python

# Before
def load_data(path):
    import pandas as pd
    return pd.read_csv(path)

# After
def load_data(path: str) -> "pd.DataFrame":
    """Load a CSV dataset from disk.

    Parameters
    ----------
    path : str
        Path to the CSV file (relative to project root).

    Returns
    -------
    pd.DataFrame
        Raw dataset with original column names preserved.
    """
    import pandas as pd
    return pd.read_csv(path)

2b. Parameterize hardcoded values

python

from pathlib import Path
import argparse

def parse_args():
    parser = argparse.ArgumentParser()
    parser.add_argument("--data", type=Path, default=Path("data/raw.csv"))
    parser.add_argument("--output", type=Path, default=Path("results/"))
    return parser.parse_args()

args = parse_args()
df = pd.read_csv(args.data)
args.output.mkdir(parents=True, exist_ok=True)

2c. Set random seeds

python

import random
import numpy as np

SEED = 42  # document this constant at module level

random.seed(SEED)
np.random.seed(SEED)

# scikit-learn
from sklearn.ensemble import RandomForestClassifier
clf = RandomForestClassifier(random_state=SEED)

# PyTorch
import torch
torch.manual_seed(SEED)
torch.backends.cudnn.deterministic = True

2d. Add error handling and logging

python

import logging
from pathlib import Path

logging.basicConfig(level=logging.INFO, format="%(asctime)s [%(levelname)s] %(message)s")
logger = logging.getLogger(__name__)

def load_data(path: Path) -> "pd.DataFrame":
    """Load dataset with validation."""
    import pandas as pd
    if not path.exists():
        raise FileNotFoundError(f"Data file not found: {path}")
    logger.info("Loading data from %s", path)
    df = pd.read_csv(path)
    if df.empty:
        raise ValueError(f"Loaded dataframe is empty: {path}")
    logger.info("Loaded %d rows, %d columns", *df.shape)
    return df

---

Step 3: Generate Environment Specifications

See references/environment-setup.md for full Dockerfile and Conda environment templates.

requirements.txt (pip)

bash

pip install pipreqs
pipreqs src/ --output requirements.txt --force

Verify resolution:

bash

python -m venv .venv_test && source .venv_test/bin/activate
pip install -r requirements.txt
python -c "import pandas, numpy, sklearn"
deactivate && rm -rf .venv_test

environment.yml (Conda)

yaml

name: my-research-env
channels:
  - conda-forge
  - defaults
dependencies:
  - python=3.9
  - numpy=1.24.3
  - pandas=2.0.1
  - scikit-learn=1.2.2
  - matplotlib=3.7.1
  - pip:
    - some-pip-only-package==0.5.0

bash

conda env create -f environment.yml
conda activate my-research-env

---

Step 4: Create Documentation

README structure

Generate a README.md containing at minimum:

markdown

## Requirements
<!-- List Python version and key packages with versions -->

## Installation
```bash
conda env create -f environment.yml
conda activate my-research-env

Data

Running the Analysis

bash

python main.py --data data/raw.csv --output results/

Expected Outputs

Reproducing Results

• Random seed: 42 (set in config.py)
• Hardware: results validated on CPU; GPU results may differ slightly

text

---

## Step 5: Validate Reproducibility

After all changes, verify that behaviour is unchanged:

```bash
# 1. Run the full pipeline and capture output checksums
python main.py --data data/raw.csv --output results/
md5sum results/*.csv > checksums_refactored.md5
diff checksums_original.md5 checksums_refactored.md5

# 2. Run unit tests
pytest tests/ -v --tb=short

# 3. Confirm determinism across two clean runs
python main.py --output results_run1/
python main.py --output results_run2/
diff -r results_run1/ results_run2/

Reproducibility verification checklist:

• Output checksums match pre-refactor baseline
• All tests pass
• Pipeline runs twice and produces identical outputs
• requirements.txt / environment.yml installs cleanly in a fresh environment
• No absolute paths remain in source files
• Random seeds are set and documented
• All public functions have docstrings
• README contains complete reproduction instructions

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Best Practices Summary

Practice
Relative paths only
Pin dependency versions
Set random seeds
Docstrings on all public functions
Validate outputs against a baseline
Automate environment setup

References

• references/guide.md — Comprehensive user guide
• references/environment-setup.md — Dockerfile and full environment templates
• references/examples/ — Working code examples
• references/api-docs/ — Complete API documentation

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Skill ID: 455 | Version: 1.0 | License: MIT