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Diagnose ABACUS + LibRPA RPA/GW failures from logs and inputs. Use when runs fail, outputs are inconsistent, or there are parser/read errors such as stod issues.
Codex 또는 Claude로 설치 이 Prompt를 복사해 Codex, Claude 또는 다른 어시스턴트에 붙여 넣으면 Skill 페이지를 검토하고 설치를 진행할 수 있습니다.
SOC 직업 분류 기준
ABACUS + LibRPA GW workflow guidance and static input checks. Use when planning, preparing, or validating GW runs, including SCF/DF/NSCF chaining, librpa.in consistency, and safe run-directory setup.
Chat-first orchestrator for ABACUS + LibRPA workflows. Use when users ask in natural language to prepare, run, audit, debug, or regression-test GW/RPA tasks, especially when the agent must classify files, choose local vs server execution, route by system type, or verify new feature work without exposing raw CLI complexity.
Obtain, select, validate, or document ABFS_ORBITAL inputs for ABACUS + LibRPA workflows. Use when the user asks how to get .abfs files, how to write ABFS_ORBITAL entries in STRU, how to build or source auxiliary bases, or when the user is teaching a new ABFS_ORBITAL recipe that should be saved for reuse.
Stack-layer workflow for ABACUS -> LibRPA cases. Use when users provide ABACUS-style inputs such as INPUT/INPUT_scf/INPUT_nscf/KPT/STRU, or ask to run, validate, or debug LibRPA starting from ABACUS outputs. Route inside this layer to the existing GW, RPA, or Debug skills instead of mixing ABACUS conventions with FHI-aims workflows.
Use when users ask for periodic-solid FHI-aims + LibRPA g0w0_band workflows, especially when they need separate aims and LibRPA jobs, a control.in skeleton from geometry.in, or alignment to an ABACUS comparison case.
Use when the user asks to install, configure, compile, rebuild, or debug a FHI-aims build, especially when CMake reports missing ELSI content, MPI wrapper mismatches, or stale compiler and MKL cache paths.
| name | abacus-librpa-debug |
| description | Diagnose ABACUS + LibRPA RPA/GW failures from logs and inputs. Use when runs fail, outputs are inconsistent, or there are parser/read errors such as stod issues. |
Locate the failing stage first, then provide targeted fixes. Avoid broad blind modifications.
stod parse/read failure: check input formatting and stale files first.nbands against basis-size conventions.symptommost_likely_root_causeminimal_fix_actionvalidation_actionreport_stage.sh helper to update both task Markdown logs and send the user a short stage summary