neb-irc-activation-energy
Pass
Audited by Gen Agent Trust Hub on Aug 27, 2026
Risk Level: SAFEEXTERNAL_DOWNLOADSCOMMAND_EXECUTION
Full Analysis
- [EXTERNAL_DOWNLOADS]: The
scripts/setup_env.shscript downloads thextbbinary from its official GitHub repository (grimme-lab/xtb). It also installs thepysisyphuspackage from PyPI. These are well-known and legitimate scientific tools required for the skill's primary function. - [COMMAND_EXECUTION]: The skill uses
subprocess.runinscripts/plot_irc.pyto execute the installedxtbbinary for calculating single-point energies. The command construction uses parameters parsed from a local YAML configuration file and is invoked using a list of arguments, which prevents shell injection. - [SAFE]: The scripts perform data processing, parsing of scientific log files, and generation of plots (PNG) and visualization files (HTML). No evidence of credential theft, data exfiltration, or malicious persistence was found. The instructions are technically sound for the stated purpose of computing reaction barriers.
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