aiida-wannier90-workflows

v2.7.1 safe
3.0
Low Risk

Advanced AiiDA workflows for Wannier90

🤖 AI Analysis

Final verdict: SAFE

The package shows no signs of obfuscation or credential harvesting. While the metadata suggests some uncertainty about the maintainer's activity, there is insufficient evidence to suggest any malicious intent.

  • No obfuscation or credential harvesting detected
  • Incomplete author information and potential inactivity of maintainer
Per-check LLM notes
  • Obfuscation: No obfuscation patterns detected, indicating low risk.
  • Credentials: No credential harvesting patterns detected, indicating low risk.
  • Metadata: The author information is incomplete and the maintainer may be new or inactive, which raises some concern but does not strongly indicate malicious intent.

📦 Package Quality Overall: Medium (6.4/10)

◈ Medium Test Suite 6.0

Partial test coverage signals detected

  • Test runner config found: pyproject.toml
◈ Medium Documentation 7.0

Some documentation present

  • Documentation URL: "Documentation" -> https://aiida-wannier90-workflows.readthedocs.io
  • Detailed PyPI description (3087 chars)
○ Low Contributing Guide 4.0

No contributing guide or governance files found

  • Development Status classifier >= Beta
◈ Medium Type Annotations 5.0

Partial type annotation coverage

  • 150 type-annotated function signatures detected in source
✦ High Multiple Contributors 10.0

Active multi-contributor project

  • 13 unique contributor(s) across 100 commits in aiidateam/aiida-wannier90-workflows
  • Active community — 5 or more distinct contributors

🔬 Heuristic Checks

⚠ Outbound Network Calls score 1.5

Found 1 network call pattern(s)

  • te + filename urllib.request.urlretrieve(url, dst_filename) result[element] = get
✓ Code Obfuscation

No obfuscation patterns detected

⚠ Shell / Subprocess Execution score 2.0

Found 1 shell execution pattern(s)

  • e work directory...") os.system(command) return elif isinstance(node, FolderData
✓ Credential Harvesting

No credential harvesting patterns detected

✓ Typosquatting

No typosquatting candidates detected

✓ Registered Email Domain

Email domain looks legitimate: aiida.net>

✓ Suspicious Page Links

All external links appear legitimate

✓ Git Repository History

Repository aiidateam/aiida-wannier90-workflows appears legitimate

⚠ 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 aiida-wannier90-workflows 
Create a fully-functional mini-application using the 'aiida-wannier90-workflows' package to streamline the process of generating Wannier functions for materials science research. This application should serve as a user-friendly interface for researchers who want to utilize Wannier90 within the AiiDA framework without deep knowledge of its underlying complexities.

### Project Goals:
1. **User Interface**: Develop a simple yet powerful command-line interface (CLI) that allows users to input their material's structure data and specify the desired parameters for Wannier90 calculations.
2. **Workflow Execution**: Utilize the 'aiida-wannier90-workflows' package to execute predefined workflows for Wannier function generation. Ensure that the application can handle different types of structures and parameter sets efficiently.
3. **Result Visualization**: Integrate functionality to visualize the generated Wannier functions and band structures. Users should be able to export these visualizations in common formats like PNG or PDF.
4. **Documentation and Help**: Provide comprehensive documentation and in-app help to guide users through the process of setting up their environment, inputting data, and interpreting results.

### Core Features:
- **Input Data Handling**: Allow users to upload or enter their material's crystal structure data directly through the CLI.
- **Parameter Customization**: Enable users to customize various parameters related to Wannier90 calculations, such as the number of bands, projection centers, and more.
- **Workflow Management**: Use 'aiida-wannier90-workflows' to manage and run complex workflows seamlessly. Ensure that the application can track the progress of each workflow and provide feedback on completion status.
- **Output Analysis**: Implement tools for analyzing the output from Wannier90 calculations, including the ability to plot band structures and Wannier functions.
- **Export Options**: Offer options for exporting results in multiple formats, including images and raw data files.
- **Error Handling and Logging**: Include robust error handling mechanisms and logging capabilities to assist in troubleshooting any issues that arise during workflow execution.

### How to Utilize 'aiida-wannier90-workflows':
- **Integration with AiiDA**: Ensure that the application integrates smoothly with the AiiDA framework, leveraging its database capabilities for storing and managing workflow data.
- **Workflow Selection**: Provide a selection of pre-configured workflows available through the 'aiida-wannier90-workflows' package, allowing users to choose the most suitable one for their specific needs.
- **Custom Workflow Creation**: Allow advanced users to create and save custom workflows if needed, enhancing the flexibility of the application.

This project aims to bridge the gap between theoretical physicists and computational scientists by providing an accessible tool for performing advanced Wannier function analysis.

💬 Discussion Feed

Leave a comment

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