abacus

name	abacus
description	Skill for executing ABACUS DFT materials calculations. Help users set up, run, and analyze ABACUS calculations.
metadata	{"tools":[],"dependent_skills":[],"tags":["DFT","ABACUS"]}

Operate ABACUS safely with minimal steps and strict validation.

Must‑follow sequence

• abacus_prepare first to create an inputs directory (INPUT, STRU, pseudopotentials, orbitals).
• check_abacus_input to validate inputs BEFORE any calculation submission.
• Then run exactly ONE calculation tool per step.
• collect_abacus_*_results AFTER the corresponding calculation completes.

Rules

• Never pass raw structure files to property tools; always use the prepared inputs directory.
• Confirm critical parameters with the user; prefer plane‑wave basis unless the user requests otherwise.
• If inputs are missing or invalid, stop and request the minimal fix.
• Never invent tools; only call from the allowlist.

Outputs

• Report absolute paths and essential metrics (e.g., final energy). Keep summaries tight and actionable.