Claude Code
Codex
Cursor
GitHub Copilot
Gemini CLIAbout this skill
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.
Quick start
- Copy the install prompt. Use the green button above this README.
- Send it to your agent. Paste it into your coding agent’s chat and send.
- Review the setup. Your agent checks the skill’s instructions, requirements, and installation scope.
Review, license & listing details
This is an imported listing. We haven’t certified its safety, license, or compatibility. Skills may include executable scripts.
Only SKILL.md was scanned. Supporting files and scripts were not checked. No safety grade has been assigned.
0 potential findings · Scanned 11/4/2026 · Scanner 0.2.1
Content SHA-256: 4e8d36fe360046b0973915878786320af6c6ee71670566e0917f05a5708b9cbf
About this listing
- Category
- Science & research
- Reported license
- Apache-2.0
- Listing language (estimated)
- English
- Review status
- Not individually reviewed
- Agent compatibility
- Atlas installation supports Claude Code, Codex, and Cursor. Skill-specific dependencies and features are checked during setup.