oh-my-librpa-abacus-librpa

name	oh-my-librpa-abacus-librpa
description	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.

oh-my-librpa-abacus-librpa

Treat this skill as the ABACUS-side router below the top-level oh-my-librpa entrypoint.

Environment gate (mandatory first step)

• Detect host side before running commands.
• Confirm that the source-of-truth bundle is ABACUS-owned before applying ABACUS workflow assumptions.
• If the execution host and the source-data host differ, state which side is orchestration and which side is execution.

Core Behavior

• Confirm the case is ABACUS-based before proceeding.
• Classify the task as:
  • GW
  • RPA
  • Debug
• Classify the system as:
  • molecule
  • solid
  • 2D
• Keep the ABACUS workflow isolated from any FHI-aims-specific file conventions.

Routing Rules

• GW -> follow skills/abacus-librpa-gw/
• RPA -> follow skills/abacus-librpa-rpa/
• Debug or user-provided failure logs -> follow skills/abacus-librpa-debug/

Intake Rules

Treat these as ABACUS markers:

• INPUT, INPUT_scf, INPUT_nscf
• KPT, KPT_scf, KPT_nscf
• STRU
• .orb, .abfs, .upf
• running_scf.log, running_nscf.log, band_out, OUT.ABACUS/
• geometry.in when it appears only as a supporting structure or plotting file alongside ABACUS inputs

Do not treat these as FHI-aims ownership markers on their own:

• geometry.in
• librpa.d/
• self_energy/

If ABACUS canonical markers are absent and the case instead has stronger FHI-aims ownership markers such as control.in, run_librpa_gw_aims_iophr.sh, or explicit qsgw_band / qsgw_band0 / qsgw / qsgwa intent, stop and hand the task to skills/oh-my-librpa-fhi-aims-qsgw/.

Hard Separation Rule

• Do not reuse control.in or geometry.in conventions from FHI-aims when preparing ABACUS cases.
• Do not treat geometry.in by itself as proof that a case belongs to FHI-aims; some ABACUS bundles carry it for interop or plotting.
• Do not reuse INPUT_scf, KPT_nscf, or ABACUS helper-script expectations when handling FHI-aims cases.
• Do not use vague catch-all routing phrases that define a case only by not being ABACUS-owned.
• If a bundle mixes both families, stop and ask which upstream stack owns the source of truth before editing anything.

Shared Safety Rules

• Create a fresh run directory before real execution.
• Audit copied bundles instead of blindly reusing stale outputs.
• Run static checks before submission.
• On any server, confirm that ABACUS and LibRPA were built against the same latest LibRI with the nearest-fix bugfix. If the host has a site-specific LibRI root, record it in the host profile instead of assuming a cross-server default.
• Keep the conversation operational and report what was done, what was observed, and what is next.