ase-koopmans

v0.1.13 safe
4.0
Medium Risk

Atomic Simulation Environment for Koopmans

🤖 AI Analysis

Final verdict: SAFE

The package appears to be legitimate with no direct evidence of malicious activity. However, there are some areas that require further review for best security practices.

  • Use of os.system for file operations
  • Non-HTTPS links in metadata
Per-check LLM notes
  • Network: No network calls detected, which is normal and expected.
  • Shell: The use of os.system for file operations like moving and copying files may indicate legitimate functionality but should be reviewed for correctness and security practices.
  • Obfuscation: The observed pattern avoids using eval(), which is often flagged for security reasons, but does not necessarily indicate malicious intent.
  • Credentials: No patterns indicative of credential harvesting have been detected.
  • Metadata: The author has only one package and there are non-HTTPS links, but no clear signs of malicious intent or typosquatting.

📦 Package Quality Overall: Low (4.8/10)

◈ Medium Test Suite 6.0

Partial test coverage signals detected

  • 1 test file(s) detected (e.g. test_vasp_setup.py)
◈ Medium Documentation 5.0

Some documentation present

  • Detailed PyPI description (2445 chars)
○ Low Contributing Guide 2.0

No contributing guide or governance files found

  • No CONTRIBUTING, CODE_OF_CONDUCT, or governance files found
○ Low Type Annotations 1.0

No type annotations detected

  • No type annotations, py.typed marker, or stub files detected
✦ High Multiple Contributors 10.0

Active multi-contributor project

  • 15 unique contributor(s) across 100 commits in elinscott/ase_koopmans
  • Active community — 5 or more distinct contributors

🔬 Heuristic Checks

✓ Outbound Network Calls

No suspicious network call patterns found

⚠ Code Obfuscation score 4.0

Found 2 obfuscation pattern(s)

  • o evaluate literals, avoiding eval() # for security reasons. import ast
  • ame.title()) module = __import__('ase_koopmans.calculators.' + name, {}, None, [classname]) Calculator = getattr(module, classname) return
⚠ Shell / Subprocess Execution score 10.0

Found 6 shell execution pattern(s)

  • if not converged: os.system('tail -20 ' + self.out) raise RuntimeError('FHI-
  • if found: os.system('mv ' + old_name + ' ' + new_name) def add_plot(self, n
  • r.topology_filename)) os.system('cp ' + self.mm_calculator.topology_filename + ' ' +\
  • or: pass os.system('gmxdump -s '+ self.mm_calculator.label\
  • ('GUESSP \n') os.system('cp fort.9 fort.20') # smearing if p.smeari
  • print(syscall) assert os.system(syscall) == 0 self.read() def write(self, atoms
✓ Credential Harvesting

No credential harvesting patterns detected

✓ Typosquatting

No typosquatting candidates detected

✓ Registered Email Domain

Email domain looks legitimate: gmail.com

⚠ Suspicious Page Links score 10.0

Found 5 suspicious link(s) on the package page

  • Non-HTTPS external link: http://wiki.fysik.dtu.dk/ase
  • Non-HTTPS external link: http://docs.scipy.org/doc/numpy/reference/
  • Non-HTTPS external link: http://docs.scipy.org/doc/scipy/reference/
  • Non-HTTPS external link: http://matplotlib.org/
  • Non-HTTPS external link: http://webchat.freenode.net/?randomnick=0&channels=ase
✓ Git Repository History

Repository elinscott/ase_koopmans appears legitimate

⚠ Maintainer History score 2.0

1 maintainer concern(s) found

  • Author "Edward Linscott" 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 ase-koopmans 
Your task is to develop a user-friendly, command-line interface (CLI) tool named 'KoopmanSim' that leverages the 'ase-koopmans' package to simulate and analyze atomic systems based on Koopmans' theorem principles. This tool will enable users to input various parameters related to atomic structures and configurations, perform simulations, and retrieve insightful analysis results.

The core functionalities of KoopmanSim include:
1. User Input: Allow users to define atomic structures and configurations using standard input formats supported by ASE (Atomic Simulation Environment).
2. Simulation Execution: Utilize 'ase-koopmans' to execute simulations based on Koopmans' theorem, which relates ionization energies to orbital eigenvalues.
3. Analysis Output: Provide detailed analysis outputs including energy levels, ionization potentials, and other relevant metrics derived from the simulation data.
4. Visualization: Implement basic visualization capabilities to graphically represent simulation outcomes and analytical insights.

To achieve these goals, you will need to familiarize yourself with the 'ase-koopmans' package documentation and integrate its key functionalities into your CLI tool. Consider also incorporating error handling and user-friendly prompts to enhance usability. Your final product should serve as a valuable resource for researchers and students interested in exploring atomic systems through the lens of Koopmans' theorem.

💬 Discussion Feed

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