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2 changes: 0 additions & 2 deletions .github/CODEOWNERS

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1 change: 0 additions & 1 deletion .github/ISSUE_TEMPLATE/config.yml

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47 changes: 0 additions & 47 deletions .github/ISSUE_TEMPLATE/feature.yml

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52 changes: 0 additions & 52 deletions .github/ISSUE_TEMPLATE/scientific-validation.yml

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31 changes: 0 additions & 31 deletions .github/PULL_REQUEST_TEMPLATE.md

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27 changes: 0 additions & 27 deletions .github/dependabot.yml

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19 changes: 0 additions & 19 deletions .github/release.yml

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6 changes: 0 additions & 6 deletions .github/workflows/ci.yml
Original file line number Diff line number Diff line change
Expand Up @@ -47,11 +47,6 @@ jobs:
run: ruff format --check .
- name: Type check
run: mypy src
- name: Repository hygiene hooks
env:
SKIP: ruff-check,ruff-format
run: pre-commit run --all-files --show-diff-on-failure

test:
name: Test Python ${{ matrix.python-version }}
runs-on: ubuntu-latest
Expand Down Expand Up @@ -115,6 +110,5 @@ jobs:
python -m electrace --version
electrace --version
electrace --help
electrace benchmark --output .ci-benchmark.json
electrace demo --output .ci-demo
electrace inspect .ci-demo/electrace-results
5 changes: 0 additions & 5 deletions .github/workflows/docs.yml
Original file line number Diff line number Diff line change
Expand Up @@ -53,8 +53,3 @@ jobs:
electrace demo --output .ci-demo
python -m json.tool .ci-demo/electrace-results/analysis.json > /dev/null
python -c 'import json; from jsonschema import Draft202012Validator as V; s=json.load(open("schemas/analysis-v0.1.schema.json")); d=json.load(open(".ci-demo/electrace-results/analysis.json")); V.check_schema(s); V(s).validate(d)'
- name: Generate and validate synthetic benchmark
run: |
electrace benchmark --output .ci-benchmark.json
python -m json.tool .ci-benchmark.json > /dev/null
python -c 'import json; from jsonschema import Draft202012Validator as V; s=json.load(open("schemas/benchmark-v0.1.schema.json")); d=json.load(open(".ci-benchmark.json")); V.check_schema(s); V(s).validate(d)'
2 changes: 0 additions & 2 deletions .gitignore
Original file line number Diff line number Diff line change
Expand Up @@ -42,9 +42,7 @@ Thumbs.db
# Local ElecTrace products
.electrace-demo/
.electrace-work/
.ci-benchmark.json
.ci-demo/
electrace-benchmark.json
electrace-results/

# Local logs and scratch
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27 changes: 0 additions & 27 deletions .pre-commit-config.yaml

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11 changes: 4 additions & 7 deletions AGENTS.md
Original file line number Diff line number Diff line change
Expand Up @@ -7,7 +7,7 @@ chemical truth.

## Before changing code

- Read `README.md`, `docs/scientific-scope.md`, and `docs/architecture.md`.
- Read `README.md`, `docs/workflows.md`, and `docs/scientific-scope.md`.
- Preserve the row-vector convention `cartesian = fractional @ cell`.
- Treat frame-local feature identifiers as local only; persistent identity belongs
to the matching engine.
Expand All @@ -28,25 +28,22 @@ mypy src/electrace
pytest --cov=electrace --cov-report=term-missing
mkdocs build --strict
python -m build
electrace benchmark --output electrace-benchmark.json
electrace demo --output .electrace-demo
```

The deterministic demo and synthetic benchmark are regression fixtures, not
scientific validation.
The deterministic demo is a regression fixture, not scientific validation.

## Layout

- `src/electrace/models.py`: serializable scientific domain models.
- `src/electrace/geometry.py`: periodic and deformation-aware geometry.
- `src/electrace/matching.py`: atom/feature assignment and split/merge candidates.
- `src/electrace/events.py`: event evidence, persistence, and hysteresis.
- `src/electrace/events.py`: event evidence and consecutive-frame persistence.
- `src/electrace/io/`: VASP discovery, parsing, descriptor normalization.
- `src/electrace/plugins/`: capability checks and non-executing command plans.
- `src/electrace/workflow/`: manifests, staging, explicit execution, and collection.
- `src/electrace/pipeline.py`: end-to-end analysis and artifact bundle.
- `src/electrace/report.py`: offline self-contained HTML report.
- `src/electrace/benchmark.py`: versioned synthetic lineage regression suite.
- `schemas/`: versioned machine-readable contracts.

## Scientific change requirements
Expand All @@ -55,7 +52,7 @@ Any change to matching costs, thresholds, conservation logic, confidence, or eve
semantics must include:

1. focused unit tests;
2. an adversarial or ambiguous case;
2. an adversarial or boundary case;
3. an explanation of the scientific assumption;
4. unchanged or intentionally versioned output schemas;
5. a changelog entry when behavior visible to users changes.
Expand Down
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