Claude Code skill for CASTEP DFT: geometry optimization, convergence testing, phonons, NEB barriers, electronic structure — with a battle-tested troubleshooting guide (the fix_com NEB trap, SCF non-convergence, PBE+U)
SaferSkills independently audited castep-dft (Agent Skill) and scored it 100/100 (green). The audit ran 55 deterministic rules across Security, Supply Chain, Maintenance, Transparency, and Community; it found 0 high-severity and 0 lower-severity findings. The full rule-by-rule trace and per-finding evidence are below. Free, methodology-open.
Findings & checks · 0 flagged
Every scanned point with the score it earned and what moved between them.
First recorded scan — no prior version to compare against.
The primary manifest — the file an agent reads to learn what this artifact does.
Source manifest not captured for this scan yet.
~30 seconds. Free. No account. Every finding cites a rule and a line of evidence.