Валидация и генерация скриптов LAMMPS

★ 7.5 · general

lammps-validate is a Claude Code skill that validates LAMMPS input scripts for syntax errors and parameter conflicts before MD simulations run, and generates ready-to-use in.lammps scripts from workflow node parameters. Validation checks command ordering (bond_style before read_data), pair style compatibility with the data file, proper PPPM usage, and atom_style mismatches — catching errors like "Pair style mismatch" or "PPPM setup error" before submitting jobs to HPC. Script generation supports EAM, Tersoff, CHARMM, OPLS-AA, GAFF2, Lennard-Jones, and Buckingham potentials, along with NVT/NPT/NVE and Minimize ensembles (CG, SD, FIRE), automatically configuring kspace, bond/angle styles, thermostat damping, and trajectory dumps. The skill integrates with CatGo MD nodes — MD Node and MD Minimize Node (with optional Packmol box building) — and is aimed at researchers running classical molecular dynamics who need to eliminate configuration mistakes before expensive calculations.