ase2sprkkr

v3.4.2 safe
2.0
Low Risk

Wrapper/calculator for SPRKKR to be used within ASE (Atomic Simulation Environment)

⚠ Tarball exceeded 25 MB β€” source code analysis was limited to package metadata only.

πŸ€– AI Analysis

Final verdict: SAFE

The package shows no signs of malicious activities such as network calls, shell executions, or obfuscations. The low metadata risk, while notable, does not indicate any clear malicious intent.

  • No network calls
  • No shell executions
  • No obfuscation techniques
Per-check LLM notes
  • Network: No network calls detected, which is normal if the package does not require internet access.
  • Shell: No shell execution patterns detected, indicating no immediate risk of command injection or similar attacks.
  • Obfuscation: No obfuscation patterns detected, indicating low risk.
  • Credentials: No credential harvesting patterns detected, indicating low risk.
  • Metadata: Low activity and missing classifiers suggest low effort, but no clear indicators of malicious intent.

πŸ“¦ Package Quality Overall: Low (2.0/10)

β—‹ Low Test Suite 1.0

No test suite detected

  • No test files or test-runner configuration detected
β—ˆ Medium Documentation 5.0

Some documentation present

  • Detailed PyPI description (5677 chars)
β—‹ Low Contributing Guide 2.0

No contributing guide or governance files found

  • No CONTRIBUTING, CODE_OF_CONDUCT, or governance files found
β—‹ Low Type Annotations 1.0

No type annotations detected

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

Unable to verify contributor count: no GitHub repository found

  • No GitHub repository linked β€” contributor count unavailable

πŸ”¬ Heuristic Checks

βœ“ Outbound Network Calls

No suspicious network call patterns found

βœ“ Code Obfuscation

No obfuscation patterns detected

βœ“ Shell / Subprocess Execution

No shell execution patterns detected

βœ“ Credential Harvesting

No credential harvesting patterns detected

βœ“ Typosquatting

No typosquatting candidates detected

βœ“ Registered Email Domain

Email domain looks legitimate: ntc.zcu.cz>

βœ“ Suspicious Page Links

All external links appear legitimate

βœ“ Git Repository History

No GitHub repository linked

  • No GitHub repository link found
⚠ Maintainer History score 4.0

2 maintainer concern(s) found

  • Author "Jano MinΓ‘r, Ridha Eddhib" appears to have only 1 package on PyPI (new or inactive account)
  • Package has no PyPI classifiers (low effort / metadata quality)
βœ“ Known CVE Vulnerabilities

No known vulnerabilities found in OSV database.

πŸ’‘ AI App Starter Prompt

Use this prompt to build a project with ase2sprkkr
Your task is to develop a user-friendly command-line tool that leverages the 'ase2sprkkr' package to facilitate the setup and execution of electronic structure calculations using SPRKKR for various materials. This tool should allow users to input atomic configurations, select calculation parameters, and obtain output files containing the results of these calculations.

The tool should have the following key features:
1. **Input Configuration**: Users should be able to define atomic structures either through direct input or by loading existing configuration files compatible with the Atomic Simulation Environment (ASE).
2. **Parameter Selection**: Provide a simple interface for users to specify parameters such as k-point sampling, energy range, and other relevant settings for SPRKKR calculations.
3. **Calculation Execution**: Automate the process of converting ASE-compatible configurations into formats required by SPRKKR, executing SPRKKR calculations, and handling any necessary post-processing steps.
4. **Output Analysis**: Implement basic analysis functions to extract key information from SPRKKR's output files, such as band structures, density of states, and total energies.
5. **Visualization**: Integrate a feature to visualize the calculated properties, like plotting band structures and density of states using matplotlib or a similar library.
6. **Documentation and Help**: Include comprehensive documentation and a help menu to guide users through each step of the process.

To achieve these goals, you will need to utilize the 'ase2sprkkr' package effectively. Specifically, focus on its capabilities to act as a calculator within ASE, allowing seamless integration between ASE's powerful structure manipulation tools and SPRKKR's computational engine. Ensure that your tool is robust, efficient, and accessible to both beginners and experienced researchers in the field of computational materials science.

πŸ’¬ Discussion Feed

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