القائمة
Skill for executing ABACUS DFT materials calculations. Help users set up, run, and analyze ABACUS calculations.
التثبيت باستخدام Codex أو Claude انسخ هذا Prompt والصقه في Codex أو Claude أو مساعد آخر ليراجع صفحة Skill ويثبّتها لك.
استنادا إلى تصنيف SOC المهني
Prepare, validate, and submit UMA/fairchem machine-learning interatomic potential calculations on Genkai with the established PJM launcher and UMA virtual environment. Use for MLIP or UMA structure relaxation, molecular dynamics, energy/force inference, GPU calculations, PJM submission, restart preparation, or locating and reporting calculation outputs.
Read surface-research PDFs or JSON records and extract structured reaction, material, and modeling information for downstream agent workflows.
Build realistic oxide-surface candidates: oxygen-vacancy landscapes, adsorbate coverage landscapes, and metal-cluster-on-surface starting structures using ASE, Optuna, and optional UMA/FAIRChem calculators.
Filter and normalize paperread surface-extraction outputs into Agent-ready modeling inputs, including facet equivalence, loaded nanoparticle species, material class, reaction type, and executable modeling task mapping.
Prepare, stage, and summarize LOBSTER bonding-analysis calculations from completed VASP, CP2K, or Quantum ESPRESSO outputs.
Skills for running ASE molecular dynamics (MD) and structure optimisation using a DeePMD interatomic potential — input preparation, remote batch submission to Bohrium, and result collection.
| 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.collect_abacus_*_results AFTER the corresponding calculation completes.Rules
Outputs