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5 changes: 5 additions & 0 deletions .gitignore
Original file line number Diff line number Diff line change
Expand Up @@ -24,3 +24,8 @@ campaigns/**/notebooks/archive/

# Intermediate analysis caches are reproducible and can be large.
*.pkl

# The PseudoDojo working snapshot is regenerated every cycle from the AiiDA
# group in snapshot-metadata.json; only the small metadata stays tracked.
/campaigns/qe/kpoints/results/source-summary.csv
/campaigns/qe/kpoints/results/workchain-records.parquet
31 changes: 20 additions & 11 deletions campaigns/qe/kpoints/results/README.md
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@@ -1,20 +1,29 @@
# Result snapshot

This directory is the portable analysis snapshot for the PseudoDojo QE SCF
k-point campaign.
This directory is the analysis snapshot for the PseudoDojo QE SCF k-point
campaign. It has two tracked files and two local ones.

**Tracked** — small, and the record of what the last export saw:

| File | Purpose |
| --- | --- |
| `snapshot-metadata.json` | AiiDA profile, group, thresholds, ladder convention, timestamp, and counts |
| `manifest.json` | Dataset identity and the names of the files below |

**Local, not in git** — regenerated from the AiiDA group in the metadata, and
too large and churny to version:

| File | Purpose |
| --- | --- |
| `snapshot-metadata.json` | AiiDA profile, group, thresholds, timestamp, and row counts |
| `source-summary.csv` | One row per structure with convergence classification |
| `workchain-records.parquet` | Per-WorkChain values used to rebuild the summary |
| `manifest.json` | Dataset identity and relationships between the files |

Every `kindex` column here is **1-based**, with rung 1 the Γ-only `(1, 1, 1)`
mesh, built with a per-axis enumeration bound of 50. Both are recorded in
`snapshot-metadata.json` as `kindex_base` and `max_kpoints_per_axis`; read them
from there rather than assuming, because a rung means nothing without its
ladder.
`extend.py` reads all four from `--snapshot-dir` (this directory by default), so
rebuild `source-summary.csv` and `workchain-records.parquet` here before running
a cycle. The campaign publishes to PSDI when it finishes; until then the AiiDA
group is the authoritative record and these tables are a dated local view of it.

The AiiDA group named in the metadata is the authoritative provenance source.
These files are a dated export, not a replacement for the AiiDA database.
Every `kindex` column is **1-based**, rung 1 the Γ-only `(1, 1, 1)` mesh. The
base and the enumeration bound that built the ladder are in
`snapshot-metadata.json` (`kindex_base`, `max_kpoints_per_axis`); read them from
there, because a rung means nothing without its ladder.
3 changes: 2 additions & 1 deletion campaigns/qe/kpoints/results/snapshot-metadata.json
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Expand Up @@ -13,5 +13,6 @@
"generated_at": "2026-09-01T10:57:50.063094+00:00",
"workchain_count": 127921,
"source_count": 16208,
"ultra_converged_count": 15474
"ultra_converged_count": 15474,
"median_ultra_kindex": 4
}
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