ABINIT Static (Subskill)
SkillProductivityPrepare 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.
Available today. Use it from your connected AI after setup.
No other account needed.
Connect ahel once, and every AI you use reads what you have installed.
Then ask your AI: use the ABINIT Static (Subskill) skill
What this skill tells your AI
The instructions your AI receives, as published by jinzhezenggroup/computational-chemistry-agent-skills in quantum-chemistry/dft-cp2k/static/SKILL.md and read by ahel’s review.
Scope
This skill prepares static tasks only.
It should generate:
- ABINIT input for static SCF
- pseudopotential mapping summary
- output/restart naming policy
It should not submit or execute jobs.
Must provide
- structure input
- XC functional choice
- cutoff and k-point policy
- SCF convergence policy
Usually should be explicit
- charge/spin setup
- smearing/occupancy policy for metallic systems
- mixing/iteration controls
Expected output
- static-task input layout
- settings summary and assumptions
- unresolved choices for confirmation
- handoff note to
dpdisp-submitif execution is requested
Signals
- GitHub stars
- 138
- Forks
- 26
- Last commit
- Sep 2026
Advanced
- Catalog kind
- skill
- Gateway key
static- Source
- github.com/jinzhezenggroup/computational-chemistry-agent-skills