The Agent Skills Directory

[COMMAND_EXECUTION]: The script ir_spectra_simulation.py utilizes subprocess.run to call the xtb binary. This is used specifically for calculating vibrational frequencies. The implementation is secure as it uses a list of arguments (avoiding shell execution) and operates on temporary files within a dedicated directory.
[SAFE]: No evidence of prompt injection, data exfiltration, or obfuscation was detected. The skill follows standard practices for scientific computing and utilizes well-established libraries.

ir-spectra-simulation