Tadf Screening

TADF Screening Skill (Standard)

Run this skill for end-to-end candidate generation and filtering.

Required execution order

1. Run scripts/screening_workflow_initializer.py first.
2. Confirm topology and initial sample count during inquiry stage (default initial sample count: 10000).
3. Build topology-driven D/A assemblies (scripts/build_da_topology_library.py).
4. Generate candidate 3D structures with your project-level generator (outside this skill package) and export .xyz files.
5. Run xTB batch pre-screening (scripts/run_xtb_batch_manifest.py).
6. Optionally run TDDFT-xTB wavelength filter (scripts/run_tddft_xtb_filter.py).
7. Send elite candidates to full TDDFT validation.

Do not skip stage gates.

Supervision requirement (all stages)

Every stage must include an explicit supervision task and report item.

• Stage 0 (initializer): verify critical inquiry fields are resolved; report unresolved blockers.
• Stage 1 (SMILES -> XYZ): track xyz_count / target_count, manifest existence, process alive/stopped, restart action if interrupted.
• Stage 2 (xTB geometry optimization): track Slurm queue state, produced _opt.log / _xtbopt.xyz counts, and error signature checks.
• Stage 3 (sTDA spectral screening): run xtb *.xtbopt.xyz --stda on xTB-optimized structures, parse excitation wavelengths and oscillator strengths, filter by target emission window (e.g., 700–1000 nm for NIR, 450–490 nm for blue). Track _stda.log counts, window hits, and error signatures.
• Stage 4 (TDDFT validation): track submitted jobs, running/pending/failed counts, parsed success ratio, and failed-case reasons. Only candidates passing Stage 3 window filter advance here.
• Stage 5 (MOMAP photophysics): track result file completeness (ranked CSV, shortlist, plots) and publish final summary with pass/fail statistics.
  • Engine: MOMAP 2024A via python scripts/stage4_momap.py.
  • Requires: S0/S1/T1 .log + .fchk from Stage 4 TDDFT (auto formchk if missing).
  • Runs: EVC(Duschinsky) → spec_tvcf(fluorescence spectrum) → optional ISC rate.
  • Ranking: blue window proximity (450–490 nm) × ΔE_ST × f_emi.
  • MPI patch: auto-applied for OpenMPI 3.x -machinefile→--hostfile.
  • No fake results: if MOMAP binary is missing or license absent, report tool_missing and stop.
  • Output: stage4_report.md, stage4_results.json, per-molecule PNG plots.

Minimum monitoring cadence default remains:

• check every 5 minutes
• report every 10 minutes

Timed report content (mandatory):

• Compute process status: running/pending/completed/failed counts (or alive/stopped for local stages), plus scheduler job IDs when remote.
• File generation status: key output file counts (e.g., logs, result CSVs, optimized structures) versus expected totals.
• Error status: whether errors are present; include latest error signature/snippet and recovery action if any.

When monitoring is active, every periodic report must include all three items above in compact form.

3D structure generation: multiprocessing rule

When the initial sample count exceeds 10,000, the 3D generation stage MUST use multiprocessing:

• Auto-enable: --workers -1 (default) → cpu_count workers when target > 10k
• Override: --workers N to set explicit worker count; --workers 0 for single-process
• Assembly is sequential (fast); only the heavy ETKDG + MMFF94 step is parallelized
• Batch assembly size: 50,000 SMILES, then dispatch to worker pool
• Supports resume via checkpoint.json

Rationale: single-process ETKDG yields ~1,200 mol/min on ARM64; multiprocessing with 8-10 workers can reach ~8,000-10,000 mol/min.

Hard chemistry constraint

For emission prediction, do not rely on S0-only vertical excitation. Downstream validation must use:

• S0 optimization -> excited-state optimization (S1 for Fluorescence/TADF or T1 for Phosphorescence) -> vertical emission calculation.

Inquiry-stage runtime mode (must be set)

The initializer supports inquiry-stage operation control:

• interaction_mode: interactive_chat | config_only | autonomous
• question_mode: blocking | non_blocking
• max_question_rounds: integer >= 1

Policy:

• In autonomous mode, use non_blocking question mode.
• Record all unresolved questions in initializer output under agent_questions_if_missing.
• Active inquiry is mandatory: if critical fields are not provided (emission range/type, spectrum width preference, empirical Stokes shift, topology), ask explicitly before proceeding in blocking mode.
• Monitoring cadence is also inquiry-driven: ask user for check/report intervals. Defaults are check every 5 minutes and report every 10 minutes.
• Resource inquiry must run first: confirm remote resource profile, check xtb4stda/stda availability, and explicitly ask user permission before attempting installation of missing tools.

Topology and assembly constraints

Use only rule-based assembly templates:

• D-A, D-A-D, A-D-A, D-pi-A, D_n-A
• Use RDKit ReactionFromSmarts or ReplaceSubstructs
• Before D-A-D, verify acceptor has >=2 leaving groups (Cl, Br, I)

Use scripts/build_da_topology_library.py to enforce topology-specific assembly. The inquiry stage must explicitly confirm:

• selected topology (single or mixed)
• initial sample count (default 10000)

xTB and filtering contract

sTDA invocation standard (critical)

• Do not call xtb --stda (unsupported in current xTB build and will fail).
• Use the two-step flow:
  1. xtb4stda <optimized.xyz>
  2. stda -xtb -e <N> (example: stda -xtb -e 10)
• If xtb4stda or stda is missing, stop with explicit tool_missing and do not continue silently.

Input manifest must include:

idx,name,xyz_path

xTB output contract (xtb_progress.csv) must include:

idx,name,xyz_path,status,detail,total_energy_eh,homo_lumo_gap_ev,normal_termination

Gate rule:

• If xTB ok=0, stop and diagnose before advancing.

Local resource profiles standard (mandatory)

Use local/ to store per-user environment settings.

• folder: skills/tadf-screening/local/
• template: local/resource_profile.template.yaml
• guidance: local/README.md

Rules:

• Never hardcode user-specific hosts/modules/paths in core scripts.
• Select profile during inquiry stage before remote execution.
• Record selected profile in BATCH_STATUS.md.

Cron-based monitoring standard (mandatory)

Use cron for autonomous monitoring and reporting during long runs.

Default policy:

• process check interval: 5 minutes
• user report interval: 10 minutes

Use script:

• scripts/configure_progress_cron.py --check-min 5 --report-min 10 --replace

If user specifies other intervals, use user values.

Local vs Remote execution boundary (mandatory)

Execution boundary for this project:

• Local-only stage: molecular structure file generation (SMILES -> .xyz, Stage-1 generation step).
• Remote stages: all downstream screening after .xyz exists (xTB batch filtering, TDDFT-xTB filter, final TDDFT validation) should run on a user-confirmed remote environment.

Resource selection policy:

• Always ask the user which remote resource/profile to use before remote execution.
• Do not hardcode a specific cluster/host as a universal default in this skill.
• Resolve host/path/module details from local/*.yaml after user confirmation.

Remote execution marking (mandatory)

Before starting each screening run, update BATCH_STATUS.md with:

• batch id
• stage
• execution target (local or remote)
• remote host/workdir (required for remote)
• start time
• process id
• selected local resource profile (when available)

References

• Workflow spec: references/workflow-spec.md
• Stage I/O contract: references/io-contract.md
• Topology assembly script: scripts/build_da_topology_library.py
• Cron setup script: scripts/configure_progress_cron.py