abinit
무료Generate 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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Authoring conventions for CatGo md-orchestration campaigns — progressive markdown, README+INDEX pairs and keeping them current, logging interventions to LESSONS, human-readable (never-hash) names, and the progressive (top→stage→calc) plan. Use when creating/editing any campaign markdown (plan/README/INDEX/STATUS/LESSONS) so the file tree stays navigable and resumable. Pairs with catgo-campaign.
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실행 점수 미검증
설치 방법 보기설치하기 전에 에이전트에게 전달되는 지시 내용을 확인할 수 있습니다.
TL;DR: Progressive md (TL;DR-first, drill down), a README+INDEX pair at every level kept current, log every intervention to LESSONS, human-readable names (no hashes), and a top→stage→calc progressive plan. These keep the tree navigable + resumable from disk.
Every md opens with # title + a > **TL;DR:** line, details below in greppable sections.
Read INDEX.md first; drill into a branch only when you work it. Keep STATUS.md /
LESSONS.md curated, not append-only logs. Don't pile everything into one big md —
split by concern, stitch with INDEX.
Every level has a README (description) + INDEX (pointer/navigation).
INDEX.md (one line + role).
INDEX is the navigation spine — an empty/stale INDEX breaks drill-down.README.md (what / goal / current stage),
plan.md, cluster.md. Never leave the <...> placeholders the scaffolder writes.Any time you cancel / rebuild / retry a calc, change its inputs, or hit a gotcha, record
what changed and why in that calc's LESSONS.md (and the project LESSONS.md if it
generalizes). STATUS.md only holds the CURRENT job — it does not remember a prior
cancelled/failed attempt, so the history lives in LESSONS. (catgo campaign submit updates
STATUS.md automatically; LESSONS is on you.)
Names are readable; uniqueness comes from the project/stage/calc path hierarchy. A clash
gets a readable -2 suffix, never a digest. The remote work_dir mirrors the local tree.
plan.md = only WHAT (goal + the stage list, each line LINKING to that stage's plan).calc/<stage>/plan.md = mid-level detail + links to its calcs.calc/<stage>/<calc>/plan.md = the FULL recipe (method, params + rationale, convergence,
freq/restart strategy, result to extract, dependencies).
Keep the top short; push specifics down. (Flat campaign with no stages → two levels suffice.)아직 리뷰가 없습니다. 사용해 본 소감을 남겨 주세요.
로그인 없이 쓸 수 있습니다. 사용 후기, 질문, 작동하지 않은 환경 등을 편하게 남겨 주세요.
아직 댓글이 없습니다. 첫 댓글을 남겨 보세요.
Generate 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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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 ....
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