chem-dft-orca-optimization
Pass
Audited by Gen Agent Trust Hub on Oct 9, 2026
Risk Level: SAFECOMMAND_EXECUTIONINDIRECT_PROMPT_INJECTION
Full Analysis
- [COMMAND_EXECUTION]: The skill executes the ORCA binary to perform quantum chemical simulations. The path to the executable is managed via the
ORCA_BINARY_PATHenvironment variable, which is a standard configuration method for scientific software. This execution is central to the skill's primary functionality. - [INDIRECT_PROMPT_INJECTION]: The skill ingests molecular structure files (XYZ, CIF, etc.) which could theoretically serve as an injection vector if an attacker embeds instructions in file comments or metadata.
- Ingestion points: Structure files are read in
scripts/run_optimization.pyusing functions that utilize the ASE library's I/O capabilities. - Boundary markers: No specific natural language boundary markers are used within the scientific data files.
- Capability inventory: The skill has capabilities for file writing (outputting optimization results and structures) and command execution (running ORCA).
- Sanitization: Data is sanitized through the use of established scientific parsers (ASE and SCINE) which validate the structural integrity and format of the input files, reducing the risk of accidental instruction execution.
Audit Metadata