aiida-quantumespresso

v5.0.0 safe
3.0
Low Risk

The official AiiDA plugin for Quantum ESPRESSO

🤖 AI Analysis

Final verdict: SAFE

The package aiida-quantumespresso v5.0.0 exhibits minimal risk indicators, suggesting it is likely safe for use. The primary concern lies in minor metadata issues, but these do not point towards any malicious activity.

  • Low network and shell execution risks
  • No obfuscation or credential harvesting detected
  • Minor metadata issues but no clear signs of malice
Per-check LLM notes
  • Network: No network calls detected, indicating low risk of data exfiltration or C2 communications.
  • Shell: Shell executions appear to be for version control and logging purposes, which is typical for software development and does not suggest malicious intent.
  • Obfuscation: No obfuscation patterns detected, indicating low risk.
  • Credentials: No credential harvesting patterns detected, indicating low risk.
  • Metadata: The package has some minor issues with maintainer history and non-secure links but no clear signs of malice.

📦 Package Quality Overall: Medium (5.4/10)

○ 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://aiida-quantumespresso.readthedocs.io
  • Detailed PyPI description (23984 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

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

Active multi-contributor project

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

🔬 Heuristic Checks

✓ Outbound Network Calls

No suspicious network call patterns found

✓ Code Obfuscation

No obfuscation patterns detected

⚠ Shell / Subprocess Execution score 6.0

Found 3 shell execution pattern(s)

  • try: stdout = subprocess.check_output(['verdi', 'run', str(filepath)]) except subprocess.C
  • `CHANGELOG.md`.') tags = subprocess.run(['git', 'tag', '--sort=v:refname'], capture_output=True, che
  • latest_tag}`.') commits = subprocess.run( ['git', 'log', "--pretty=format:'%h|%H|%s'", f'{lat
✓ Credential Harvesting

No credential harvesting patterns detected

✓ Typosquatting

No typosquatting candidates detected

✓ Registered Email Domain

Email domain looks legitimate: aiida.net>

⚠ Suspicious Page Links score 4.0

Found 2 suspicious link(s) on the package page

  • Non-HTTPS external link: http://nccr-marvel.ch/
  • Non-HTTPS external link: http://www.max-centre.eu/
✓ Git Repository History

Repository aiidateam/aiida-quantumespresso 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-quantumespresso 
Your task is to create a simple yet powerful web-based application using Flask and the 'aiida-quantumespresso' package. This application will allow users to submit Quantum ESPRESSO calculations through an intuitive interface, monitor their progress, and retrieve results. The application should also provide basic visualization of the calculation outcomes.

### Step 1: Setup the Environment
- Install Flask and 'aiida-quantumespresso' along with other necessary dependencies.
- Ensure you have AiiDA installed and configured on your system.

### Step 2: Design the User Interface
- Create a landing page that introduces the application and its purpose.
- Implement a form where users can upload input files for Quantum ESPRESSO calculations.
- Add a section to display the status of submitted calculations.
- Include a feature to visualize the results (e.g., band structures, density of states).

### Step 3: Develop Backend Functionality
- Use Flask routes to handle user inputs and file uploads.
- Utilize 'aiida-quantumespresso' to submit the Quantum ESPRESSO calculations.
- Track the status of each calculation and update the frontend accordingly.
- Implement functionality to download the results once the calculations are complete.

### Step 4: Enhance User Experience
- Allow users to view the logs and outputs of their calculations directly within the application.
- Provide tooltips and documentation to help users understand the input parameters for Quantum ESPRESSO.
- Integrate a simple chatbot that can answer common questions about the usage of the application and Quantum ESPRESSO.

### How 'aiida-quantumespresso' is Used:
- For submitting calculations, use 'aiida-quantumespresso' to create workflows based on Quantum ESPRESSO input files.
- Monitor the status of these calculations using the AiiDA ORM and update the UI in real-time.
- Retrieve and process the output data from Quantum ESPRESSO calculations using 'aiida-quantumespresso' functionalities.

This project aims to bridge the gap between complex scientific computations and user-friendly interfaces, making advanced materials science simulations accessible to a broader audience.

💬 Discussion Feed

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