Please do not open a public issue for a security problem. Report it privately through GitHub's "Report a vulnerability" form, which opens a draft advisory visible only to the maintainers.

Include what you did, what happened, and what you expected. A minimal reproduction — an input file, a CONTROL.txt, a command line — is worth more than a description.

You can expect an acknowledgement within a week. If the report is accepted we will agree a disclosure date with you before publishing.

DELFIN runs quantum-chemical software on shared clusters, on behalf of users who submit input it did not write. The parts where that matters most:

• Input handling — CONTROL.txt, SMILES and geometry files reaching a shell, a file path, or an ORCA input without being constrained.
• The agent — anything that lets model output or tool results widen what the agent may execute, read or write beyond the permissions it was granted.
• Job submission — anything that lets one user's job read, alter or delete another user's calculations or scratch.
• The dashboard — it serves a browser interface over a filesystem; path traversal and unintended file access belong here.

• Vulnerabilities in ORCA, xTB or CREST themselves. Report those to their respective teams; DELFIN does not bundle them.
• Denial of service through legitimately expensive calculations. A large molecule is not an attack.
• Findings from automated scanners without a working reproduction against DELFIN.

Fixes go onto main. There is no long-term support branch, so please check against main before reporting.