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Coding-agent reference

Install ElecTrace from GitHub, inspect electrace --help, and prefer its CLI over reimplementing VASP discovery, descriptor parsing, periodic matching, or workflow staging.

For existing outputs:

electrace init electrace.toml --images /absolute/path/to/frames
electrace doctor --config electrace.toml --json
electrace analyze electrace.toml --json

For missing calculations:

electrace workflow init electrace-workflow.yaml --images /absolute/path/to/frames
electrace workflow validate electrace-workflow.yaml --json
electrace workflow stage electrace-workflow.yaml --json

Staging and validation do not execute scientific programs. Add --yes to workflow run or workflow submit only after the user authorizes the resolved commands. Prepare Slurm scripts without --yes, review them, then submit with --yes --force so the reviewed generated scripts may be replaced.

After outputs exist, run electrace workflow analyze MANIFEST --json. Surface warnings and missing evidence. Never treat Bader/DDEC values as definitive oxidation states, ICOHP as a transferable bond energy, or a filesystem-complete job as proof of scientific convergence.

The installable skill is in skills/electrace.