From the author
Route CP2K requests to task-specific subskills based on user intent. Use when the user asks for CP2K workflows and you must decide between static, relaxation, molecular dynamics, or electronic-analysis preparation. This orchestration skill dispatches to the correct CP2K subskill and enforces consistent handoff to submission skills.
Install
npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill dft-cp2k -a claude-code
Installs to .claude/skills/dft-cp2k/ · Each command fetches the skill straight from GitHub with the open skills CLI.
Byte-identical to the scanned commit, with the repository’s licence and a SOURCE.txt.
Want your agent to suggest skills while you type? See how to use skills from your IDE.
Safety checks on SKILL.md
No warnings.
Why 84
aiqbench computes the trust score from public signals. It is not a security audit, so read a skill before you install it.
Similar skills
Closest to this one by what they do and when they are used.
- dftbplusjinzhezenggroup/computational-chemistry-agent-skillsRoute DFTB+ requests to task-specific subskills based on user intent. Use when the user asks for DFTB+ workflows and you must decide between static, relaxation, molecular dynamics, or electronic-structure post-ground-state preparation. This orchestration skill dispatches to the correct subskill and enforces consistent handoff to submission skills.Planning★ 154
- dft-abinitjinzhezenggroup/computational-chemistry-agent-skillsRoute ABINIT requests to task-specific subskills based on user intent. Use when the user asks for ABINIT workflows and you must decide between static, relaxation, molecular dynamics, or electronic-analysis preparation. This orchestration skill dispatches to the correct ABINIT subskill and enforces consistent handoff to submission skills.Planning★ 154
- dft-siestajinzhezenggroup/computational-chemistry-agent-skillsRoute SIESTA requests to task-specific subskills based on user intent. Use when the user asks for SIESTA workflows and you must decide between static, relaxation, molecular dynamics, or electronic-analysis preparation. This orchestration skill dispatches to the correct SIESTA subskill and enforces consistent handoff to submission skills.Planning★ 154
- dft-gpawjinzhezenggroup/computational-chemistry-agent-skillsRoute GPAW DFT requests to task-specific subskills based on user intent. Use when the user asks for GPAW workflows and you must decide between static SCF, relaxation, DOS, or band-structure task preparation. This orchestration skill dispatches to the correct GPAW subskill and enforces consistent handoff to submission skills.Planning★ 154
- dft-vaspjinzhezenggroup/computational-chemistry-agent-skillsRoute VASP DFT requests to task-specific subskills based on user intent. Use when the user asks for VASP workflows and you must decide between static SCF, relaxation, DOS, or band-structure task preparation. This orchestration skill does not own detailed input generation logic; it dispatches to the correct VASP subskill and enforces consistent handoff to submission skills.Planning★ 154
- staticjinzhezenggroup/computational-chemistry-agent-skillsPrepare CP2K single-point (static) task inputs from a user-provided structure and essential DFT settings. Use when the user needs total-energy/electronic SCF evaluation with explicit CP2K basis/potential and SCF controls.Productivity★ 154
Ratings & reviews
—
no reviews
Tried this skill? Rate it to help others. Sign in
Discussion
Join the discussion. Sign in