amberflow

v0.8.0 suspicious
4.0
Medium Risk

Python workflow to run Free Energy calculations

🤖 AI Analysis

Final verdict: SUSPICIOUS

The package amberflow v0.8.0 has low risks for network calls, shell execution, and obfuscation. However, the lack of a repository and sparse maintainer history indicate potential supply-chain risks.

  • Missing repository link
  • Sparse maintainer history
Per-check LLM notes
  • Network: No network calls detected, which is normal unless the package requires internet access to function properly.
  • Shell: No shell execution patterns detected, indicating no immediate risk of executing arbitrary commands.
  • Obfuscation: No obfuscation patterns detected, indicating low risk.
  • Credentials: No credential harvesting patterns detected, indicating low risk.
  • Metadata: The missing repository and sparse maintainer history raise concerns, but no direct evidence of malicious intent is present.

📦 Package Quality Overall: Low (2.8/10)

○ Low Test Suite 1.0

No test suite detected

  • No test files or test-runner configuration detected
◈ Medium Documentation 7.0

Some documentation present

  • Documentation URL: "Documentation" -> https://github.com/pgbarletta/amberflow#readme
  • Detailed PyPI description (2333 chars)
○ Low Contributing Guide 4.0

No contributing guide or governance files found

  • Development Status classifier >= Beta
○ Low Type Annotations 1.0

No type annotations detected

  • No type annotations, py.typed marker, or stub files detected
○ Low Multiple Contributors 1.0

Could not retrieve contributor data from GitHub

  • GitHub API error: 404

🔬 Heuristic Checks

✓ Outbound Network Calls

No suspicious network call patterns found

✓ Code Obfuscation

No obfuscation patterns detected

✓ Shell / Subprocess Execution

No shell execution patterns detected

✓ Credential Harvesting

No credential harvesting patterns detected

✓ Typosquatting

No typosquatting candidates detected

✓ Registered Email Domain

Email domain looks legitimate: gmail.com>

✓ Suspicious Page Links

All external links appear legitimate

⚠ Git Repository History score 3.0

Repository not found (deleted or private)

  • Repository not found (deleted or private)
⚠ Maintainer History score 4.0

2 maintainer concern(s) found

  • Author name is missing or very short
  • Author "" appears to have only 1 package on PyPI (new or inactive account)
✓ Known CVE Vulnerabilities

No known vulnerabilities found in OSV database.

💡 AI App Starter Prompt

Use this prompt to build a project with amberflow 
Create a Python-based mini-application that automates the setup and execution of Free Energy calculations using the AmberFlow package. This application will serve as a user-friendly interface for scientists and researchers who need to perform these calculations frequently but may not have extensive programming experience. Here’s a detailed breakdown of the project requirements:

1. **Application Setup**: Start by setting up a virtual environment and installing the necessary packages including AmberFlow. Ensure your application is well-structured with appropriate directories for source code, data, and logs.

2. **User Interface**: Develop a simple command-line interface (CLI) that allows users to input their parameters for Free Energy calculations. These parameters might include system topology files, trajectory data, and simulation settings.

3. **Workflow Management**: Utilize AmberFlow to define workflows for running different types of Free Energy calculations. Your application should support at least two common methods: Thermodynamic Integration (TI) and Bennett Acceptance Ratio (BAR).

4. **Data Handling**: Implement functionality to handle input and output data efficiently. This includes reading input files, processing them through AmberFlow, and saving the results in a structured format such as CSV or HDF5.

5. **Visualization**: Integrate basic plotting capabilities within your application to visualize the results of Free Energy calculations. Users should be able to see graphs of free energy profiles directly from the CLI.

6. **Logging and Reporting**: Ensure that your application logs all actions performed during the calculation process and generates a report summarizing the results. This report should be easily readable and include key metrics from the Free Energy calculations.

7. **Error Handling and Validation**: Implement robust error handling and validation checks to ensure that the input data is correct and that any issues during the calculation process are appropriately logged and reported back to the user.

8. **Documentation and Help**: Provide comprehensive documentation for your application, including installation instructions, usage guides, and examples of how to use it effectively. Also, implement help commands within the CLI to assist users.

By following these steps, you will create a powerful yet accessible tool for performing Free Energy calculations using the AmberFlow package.

💬 Discussion Feed

Leave a comment

No discussion yet. Be the first to share your thoughts!