Oh My Librpa

• references/gw-route.md
• references/rpa-route.md
• references/debug-route.md

12. If the ABACUS case uses the user's merged local ABACUS checkout or helper scripts copied from local Downloads, also read references/abacus-merge-compat.md.
13. If server execution is chosen, also read references/server-profiles.md before submission.
14. For ABACUS -> LibRPA, before any real submission, run scripts/intake_preflight.sh <case_dir> --mode <...> --system-type <...> --compute-location <...> and block on any FAIL from the static checks.
15. When route defaults, stage checks, or repair actions are still uncertain, load the most relevant cards under rules/cards/ instead of inventing new workflow behavior.
16. When the user asks to plot periodic GW/EXX bands or compare occupied manifolds, load rules/cards/periodic-gw-plotting.yml before choosing any sorting or plotting logic.
17. Keep FHI-aims file conventions isolated from ABACUS INPUT* / KPT* / STRU conventions.
18. If the user asks how to obtain, generate, select, validate, or document ABFS_ORBITAL / .abfs files, load skills/abacus-librpa-abfs-orbital/.

If the route is still ambiguous, ask the smallest possible clarification set.

Mandatory file-intake handshake

Treat uploaded files as the primary source of truth.

Classify provided files into these groups:

• structure files: STRU, cif, xyz, geometry.in
• input bundle: INPUT, INPUT_scf, INPUT_nscf, KPT, KPT_scf, KPT_nscf, librpa.in
• fhi-aims strong markers: control.in, run_librpa_gw_aims_iophr.sh, explicit qsgw_band / qsgw_band0 / qsgw / qsgwa task settings
• fhi-aims supporting markers: geometry.in, self_energy/, librpa.d/
• symmetry sidecars: irreducible_sector.txt, symrot_R.txt, symrot_k.txt, symrot_abf_k.txt
• workflow scripts: get_diel.py, perform.sh, preprocess_abacus_for_librpa_band.py, run_abacus.sh, output_librpa.py, plot_gw_band_paper.py, env.sh, probe_batch.sh
• basis/pseudopotential assets: .orb, .abfs, .upf
• logs/results: output files, error logs, band_out, generated band data
• archives: zip, tar.gz

Use these intake rules:

• structure files -> generate or complete the workflow
• input bundle -> audit and patch; do not rewrite blindly
• input bundle that is clearly ABACUS-based -> hand off to skills/oh-my-librpa-abacus-librpa/
• fhi-aims strong markers with no conflicting ABACUS markers -> route to skills/oh-my-librpa-fhi-aims-qsgw/
• fhi-aims supporting markers alone do not override ABACUS routing; ask only if ownership is still unclear after checking for strong markers
• symmetry sidecars -> keep them tied to the exact SCF that produced them; if one exists for periodic GW, verify the full required set before LibRPA
• .abfs files -> treat as authoritative candidates for ABFS_ORBITAL only after confirming that their element, radius cutoff, and angular-momentum coverage match the active PP / NAO setup
• logs/results -> start in Debug mode first
• archives -> unpack and classify before asking more questions

If the user did not provide PP/NAO/ABFS assets, consult the bundled library described in references/pp-nao-abfs-library.md.

If a server-side reference bundle already exists, prefer it over rebuilding from scratch.

Mandatory compute-location handshake

Before compute, ask:

1. Do you want local compute or server compute?
2. If server: Do you need VPN first?
3. If server: Do you want me to run connectivity/login checks now?

Then branch:

• Local -> prefer preprocessing and static checks first; confirm once before any full local compute
• Server -> wait for VPN confirmation if needed, then verify login/connectivity, then materialize explicit runtime config before submission

Do not trust interactive shell defaults for python3, MPI launchers, or executable paths.

Run discipline

Always do all of the following:

• Create a fresh timestamped run directory
• When cloning a prior case into a new run directory, copy only source inputs and helper scripts; do not copy generated outputs such as OUT.ABACUS, band_out, coulomb_*, LibRPA*.out, librpa.d, time.json, or old GW_band_spin_*
• Create run-report.md in that directory
• Create an archived Markdown copy under ${CODEX_HOME:-$HOME/.codex}/workspace/librpa/oh-my-librpa/
• Refuse to overwrite original data directories
• Prefer smoke-first validation before expensive runs
• For server smoke runs, start from the smallest batch payload that can print pwd, list files, and run one stage; do not add .bashrc, conda, setvars.sh, or mpirun -np 1 unless a probe proves they are needed
• On any server, remind the user to confirm that both abacus_work and librpa_work were compiled against the same latest LibRI that includes the nearest-fix bugfix; do not mix one side built against older LibRI
• On df_iopcas_ghj, do not use source ~/.bashrc as the default Slurm batch entrypoint. In batch mode it can leave conda-injected paths without the intended oneAPI/module toolchain, or fail immediately with empty slurm output. Prefer explicit module load cmake/3.31.7, module load oneapi/2024.2, and compiler exports in the script itself
• For server batch jobs that use 1 MPI rank/node, default to the full core count of the allocated node for --cpus-per-task and OMP_NUM_THREADS unless the user explicitly asks for a smaller OpenMP layout
• For ABACUS-side Coulomb validation, allow SCF-only runs; do not force pyatb, NSCF, or LibRPA if the user is only checking coulomb_mat_* / coulomb_cut_*
• For ABACUS symmetry-on Coulomb validation, do not flatten-compare symmetry=1 output with symmetry=-1 output: symmetry-on exports IBZ q only, while symmetry-off exports the full BZ q-grid. Compare symmetry-on mpi1 vs mpiN directly, compare Gamma/no-rotation blocks, or restore the full q-star before comparing to symmetry-off data
• Apply route-aware static checks before remote submission
• For reused or cloned case bundles, treat input-key compatibility as mandatory, not optional: run the preflight checker and patch deprecated ABACUS keywords before submitting
• Treat ABACUS-side and LibRPA-side shrink as a workflow invariant on every host: if the bundle was generated with ABFS_ORBITAL, Cs_shrinked_data_*, or shrink_sinvS_*, then librpa.in must keep use_shrink_abfs = t; if the bundle was generated without shrink, then librpa.in must keep use_shrink_abfs = f
• Never "fix" a shrink mismatch by editing only one side of the workflow; either reuse the original consistent bundle or regenerate the inconsistent stage cleanly
• Report after every mini-stage: what was done, what was observed, what is next
• Only enable heavy ABACUS Coulomb debug envs such as ABACUS_DEBUG_CUT_MPI=1 for short targeted traces; they can distort runtime badly, especially on shrink + single-MPI control runs

Routing rules

• User provides ABACUS-style inputs such as INPUT_scf, INPUT_nscf, KPT_*, STRU, or ABACUS logs -> route to skills/oh-my-librpa-abacus-librpa/
• User asks to install, configure, compile, rebuild, or debug a FHI-aims build itself -> route to skills/fhi-aims-build/
• User explicitly says FHI-aims, or provides control.in, run_librpa_gw_aims_iophr.sh, or explicit tasks such as qsgw_band / qsgw_band0 / qsgw / qsgwa with no conflicting ABACUS markers -> route to skills/oh-my-librpa-fhi-aims-qsgw/
• If a bundle mixes both ABACUS and FHI-aims markers, stop and ask which upstream stack owns the source of truth before editing anything.
• If neither stack is explicit, preserve existing behavior and route by task intent:
  • GW requests -> references/gw-route.md
  • dielectric/response/RPA requests -> references/rpa-route.md
  • failure reports, weird output, parser/read issues, mixed inputs, or logs-first requests -> references/debug-route.md

Safety rules

• Always require a new run directory for each run chain
• Never overwrite original source-data directories
• Prefer static consistency checks before remote execution
• Never submit a reused GW case bundle to a newer ABACUS branch without a keyword-compatibility audit
• Confirm server and resource choice before expensive or long jobs
• When the basis count, route, or spin/SOC alignment is ambiguous, stop and explain the ambiguity before proceeding
• When SOC is enabled, do not use the periodic symmetry lane: keep ABACUS on symmetry -1 and disable the LibRPA symmetry flags
• For symmetry-on/off comparisons, keep every non-symmetry input identical and only patch the symmetry knobs plus sidecar staging

Output style

Keep replies concise and useful.

Only offer options when there is a real tradeoff.

Default to a clear next action that moves the case forward now.