Use when writing, reviewing, or debugging CP2K input files, choosing DFT methods (GPW, GAPW, functionals, basis sets), setting up calculations (geometry optimization, AIMD, cell optimization, NEB, single-point energy), validating parameters (cutoff, SCF convergence, basis/pseudopotential compatibility), parsing CP2K output files, or encountering CP2K errors (SCF not converged, geometry optimization failed, OT issues). Also use when user mentions ab initio MD, DFT calculations, electronic structure, periodic DFT, Quickstep, or quantum chemistry simulations.
EnglishUse when code imports freud or freud-analysis, or user asks to analyze molecular simulation trajectories (RDF, MSD, order parameters, structure factor, PMFT, Voronoi, clustering). Also use when reading LAMMPS dump/data files for freud analysis via lammpsio.
EnglishUse when importing lammpsio, reading/writing LAMMPS data/dump files, or converting between LAMMPS and GSD formats.
EnglishUse when running machine-learning potential calculations with MACE. Load pretrained MACE-MP models, compute energies and forces, and run geometry optimizations on atomistic structures.
EnglishUse when code imports ovito, or user asks to render molecular snapshots / animations from LAMMPS, XYZ, GSD, PDB, CIF or POSCAR files. Covers headless rendering (Tachyon/OSPRay), coloring, PBC handling, bonds, camera setup, and publication-ready output.
EnglishUse when running molecular quantum chemistry calculations in Python. Computes single-point energies, optimized geometries, vibrational frequencies, and population analysis using HF, DFT, or MP2 methods.
English
AGENT SKILLS ATLASExplore the listed skills and choose the workflows that fit your task.
Claude Code
Codex
Cursor
GitHub Copilot
Gemini CLISupported by the Atlas install prompt. Skill-specific requirements vary.
Pack stats
What’s included
Cp2k
Use when writing, reviewing, or debugging CP2K input files, choosing DFT methods (GPW, GAPW, functionals, basis sets), setting up calculations (geometry optimization, AIMD, cell optimization, NEB, single-point energy), validating parameters (cutoff, SCF convergence, basis/pseudopotential compatibility), parsing CP2K output files, or encountering CP2K errors (SCF not converged, geometry optimization failed, OT issues). Also use when user mentions ab initio MD, DFT calculations, electronic structure, periodic DFT, Quickstep, or quantum chemistry simulations.
Freud
Use when code imports freud or freud-analysis, or user asks to analyze molecular simulation trajectories (RDF, MSD, order parameters, structure factor, PMFT, Voronoi, clustering). Also use when reading LAMMPS dump/data files for freud analysis via lammpsio.
Lammpsio
Use when importing lammpsio, reading/writing LAMMPS data/dump files, or converting between LAMMPS and GSD formats.
Mace
Use when running machine-learning potential calculations with MACE. Load pretrained MACE-MP models, compute energies and forces, and run geometry optimizations on atomistic structures.
Ovito
Use when code imports ovito, or user asks to render molecular snapshots / animations from LAMMPS, XYZ, GSD, PDB, CIF or POSCAR files. Covers headless rendering (Tachyon/OSPRay), coloring, PBC handling, bonds, camera setup, and publication-ready output.
Pyscf
Use when running molecular quantum chemistry calculations in Python. Computes single-point energies, optimized geometries, vibrational frequencies, and population analysis using HF, DFT, or MP2 methods.
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