# Lux TDDFT Santander GPU Refined v0.3.0

This is a separate DGX Spark GPU4PySCF refinement lane for larger Santander
field-work chromophores that are slower or more fragile in the v0.2 CPU
campaign. It currently targets 92 tasks across 33 molecules with CAM-B3LYP and
PBE0, mostly using def2-SVP, 16-24 excited states, and LuxNode UV/VIS
instrument views.

The latest local sync from `dgx` captured eight completed records and zero
failures. Keep this lane separate from the official v0.2 1,000-record release
until it has its own manifest and validation gate.

## Scope

- Larger petroleum PAHs: benzo[a]pyrene, perylene, coronene-class markers.
- Plant and crop chromophores: carotenoids, anthocyanins, flavonoids, cacao and
  coffee phenolics.
- Agrochemical chromophores: paraquat, atrazine-family compounds, glyphosate
  metabolites where meaningful.
- Humic/lignin proxies: protocatechuic acid, coniferyl alcohol, sinapyl alcohol,
  eugenol, and related field-soil organics.

## Operating Notes

Remote job:

```bash
ssh dgx 'tmux capture-pane -pt lux-gpu4pyscf-refined -S -80'
```

Sync records back to this folder:

```bash
rsync -av dgx:~/lux_tddft/datasets/lux-tddft-santander-gpu-refined/v0.3.0/ \
  datasets/lux-tddft-santander-gpu-refined/v0.3.0/
```

Count local results:

```bash
find datasets/lux-tddft-santander-gpu-refined/v0.3.0/records -name '*.json' | wc -l
find datasets/lux-tddft-santander-gpu-refined/v0.3.0/failures -name '*.json' 2>/dev/null | wc -l
```

The release assembler is guarded; it validates raw records and refuses to write
`spectra.jsonl.gz` until the requested minimum is present:

```bash
python tools/run_gpu4pyscf_refined_tddft.py assemble \
  --outdir datasets/lux-tddft-santander-gpu-refined/v0.3.0 \
  --tasks datasets/lux-tddft-santander-gpu-refined/v0.3.0/tasks.jsonl \
  --min-records 92
```

Do not launch a v0.2 GPU batch while this refined session is actively using the
GB10 GPU.