abinit
FreeGenerate and manage ABINIT DFT calculations. Use when the user requests ABINIT, or needs DFPT phonons, GW calculations, or BSE optical spectra.
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Diagnose and fix the CatGo backend. Use whenever the user asks to "check the backend", "diagnose the backend", "fix the backend", "why isn't X working", reports connection problems, a blank/failing UI, "router not loaded", "deps missing", or "can't reach the server". Reads GET /api/diagnostics, explains each issue from its fix_hint, auto-applies SAFE fixes (reconnect HPC, pip install a missing dep via the terminal), confirms risky actions first, and — if diagnostics itself is unreachable — tells the user how to start the backend instead of pretending to fix one that is down.
The English summary is being prepared. Showing the original description.
Run score Not tested
See how to installReview the instructions the agent will receive before you install.
Use this skill when the user reports that CatGo itself is misbehaving (as opposed to a specific DFT calculation):
Do NOT use this skill for DFT/calculation errors (ZBRENT, SCF, POTCAR for a
specific job) — those route to the troubleshooting router.
Everything in this skill is driven by one endpoint. Call it first, every time:
GET /api/diagnostics
(If that path 404s on an older build, fall back to GET /api/system/diagnostics.)
The response shape is fixed:
{
"ok": true,
"version": "<string>",
"mode": "thin" | "full",
"frontend_served": true,
"routers": { "loaded": 42, "missing": ["<name>", ...] },
"deps": { "pymatgen": true, "ase": true, "asyncssh": true, "numpy": true },
"hpc": { "active_sessions": 0, "any_connected": false },
"health": "ok" | "degraded",
"issues": [
{ "id": "<slug>", "severity": "info"|"warn"|"error",
"message": "<human>", "fix_hint": "<short how-to>" }
]
}
The issues array is the source of truth. Do not invent problems that are
not in it. Read mode, deps, hpc, and health for context, then work the
issues list one at a time.
GET /api/diagnostics
In one short block, report:
health (ok / degraded) and versionmode (thin = optional heavy deps deliberately excluded; full = everything)hpc.any_connected and hpc.active_sessionsissues by severityFor every entry in issues, in error → warn → info order:
message plainly (what is wrong and why it matters).fix_hint.The backend already responded, so the terminal / pty endpoint and HPC routes are reachable. SAFE fixes you may apply without asking:
Missing optional dep (deps.pymatgen/ase/asyncssh/numpy is false,
or a dep_* issue): install it in the backend's own environment via the
terminal/pty endpoint, then re-run diagnostics to confirm.
python -m pip install pymatgen # or ase / asyncssh / numpy
mode == "thin", a missing heavy dep may be expected (thin mode
deliberately omits them). Say so; only install if the user actually needs
that feature. Do not "fix" a thin-mode omission silently.HPC not connected (hpc.any_connected == false while the user is trying
to run jobs, or an hpc_* issue): guide a reconnect.
catgo_system(action: "status")
Then reconnect through the HPC settings panel, and verify the SSH config (host, user, key, OTP freshness). After reconnecting:
GET /api/diagnostics
and confirm hpc.any_connected flipped to true.
After any SAFE fix, re-fetch GET /api/diagnostics and confirm the
corresponding issue is gone. Never claim it is fixed without the re-check.
Ask before doing anything that changes the environment or state beyond a single optional-dep install or a reconnect. Examples that require explicit user confirmation:
ssh_config, credentials, or any settings filepython -m pip install)State exactly what you will run and what it affects, then wait for a yes.
Re-run GET /api/diagnostics. Report which issues cleared, which remain, and
the next concrete action for anything still red.
Match on the id slug (the backend owns the exact set; these are the common
ones). Always prefer the issue's own fix_hint over this table when they differ.
| Issue id (typical) | Meaning | Fix class | Action |
|---|---|---|---|
dep_pymatgen / deps.* | An optional heavy dep failed to import | SAFE* | python -m pip install <dep>, then re-check. *Expected in thin mode. |
dep_asyncssh | asyncssh missing → no HPC/SSH | SAFE | python -m pip install asyncssh; HPC is dead until this resolves. |
router_missing | A router in routers.missing didn't load | RISKY | Usually a missing dep or import error upstream; surface the underlying dep issue, confirm before any restart. |
hpc_no_session | hpc.any_connected == false | SAFE | Guide reconnect via HPC settings; verify ssh_config. |
frontend_not_served | frontend_served == false | RISKY | SPA build (build-desktop) absent; rebuilding is a heavier action — confirm first. |
thin_mode | mode == "thin" | INFO | Informational; some features intentionally off. Don't "fix". |
If GET /api/diagnostics (and /api/system/diagnostics) cannot be reached at
all, the backend is not running. None of the in-app fixes apply — do not
pretend to fix a server that is down. Instead, instruct the user to start it:
One-line installer / launcher:
curl -sSL https://app.catgo-ucsd.org/install.sh | bash
Or, from a checkout, run the server directly:
python server/main.py
Also have them confirm the frontend is pointed at the right backend URL: the
runtime backend-URL store (catgo-backend-url in localStorage, default
http://localhost:8000). If the backend is up on a different host/port, set
the backend URL to match rather than restarting anything.
Once the server is up, start over at Step 1.
Diagnose from /api/diagnostics before prescribing. Work only the issues the
backend actually reports, auto-apply only the two SAFE classes (optional-dep
install, HPC reconnect), confirm everything else, and re-verify with a second
diagnostics call before claiming success. If diagnostics is unreachable, the
job is to get the backend running — not to fake a fix.
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Generate and manage ABINIT DFT calculations. Use when the user requests ABINIT, or needs DFPT phonons, GW calculations, or BSE optical spectra.
The English summary is being prepared. Showing the original description.
Use when the user asks to place an adsorbate molecule on a surface, find adsorption sites, or set up a surface+adsorbate model for DFT.
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Use when the user asks for adsorption energy, binding energy, or wants to compare how strongly a molecule binds to a surface.
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Use when the user asks to analyze computational results: Gibbs free energy, OER/HER/CO2RR overpotentials, adsorption energy, convergence tests, DOS/d-band analysis, or Bader charge analysis.
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Use AmberTools antechamber for molecular force field parameterization. Generates GAFF/GAFF2 parameters and AM1-BCC or RESP charges for use in AMBER or LAMMPS classical MD simulations.
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One-shot recipes for adding, deleting, moving, and replacing individual atoms in the active CatGo viewer structure. Use whenever the user asks to "add an atom", "delete atoms", "remove this atom", "move atom N", "replace H with Li", or any single-atom edit — including "add a hydrogen on top of atom 12" / "delete atoms 5–9" / "swap the oxygen at site 3 for fluorine". Skips the discovery loop (no need to list structure tools or check adsorption sites first); goes straight to the matching `catgo_structure` action. Triggers in Chinese on 加原子, 删原子, 减原子, 移动原子, 替换原子, 增加氢, 删除氧, 把 ... 换成 ....
The English summary is being prepared. Showing the original description.