De la autor
Prepare ABINIT 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 ABINIT cutoff, k-point, and SCF controls.
Instalare
npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill static -a claude-code
Se instalează în .claude/skills/static/ · Fiecare comandă descarcă skill-ul direct de pe GitHub cu utilitarul open source skills.
Identic octet cu octet cu commit-ul scanat, cu licența depozitului și un fișier SOURCE.txt.
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Verificări de siguranță pe SKILL.md
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De ce 84
aiqbench calculează scorul de încredere din semnale publice. Nu este un audit de securitate, așa că citește un skill înainte să-l instalezi.
Skill-uri similare
Cele mai apropiate de acesta prin ce fac și când sunt folosite.
- 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.Planificare★ 154
- relaxjinzhezenggroup/computational-chemistry-agent-skillsPrepare ABINIT geometry-relaxation task inputs from a user-provided structure and optimization settings. Use when the user needs ion-only or cell-coupled structural optimization with explicit force/stress convergence controls.Productivitate★ 154
- mdjinzhezenggroup/computational-chemistry-agent-skillsPrepare ABINIT molecular-dynamics task inputs from a user-provided structure and MD controls. Use when the user needs finite-temperature trajectories with explicit ensemble, timestep, and thermostat controls.Productivitate★ 154
- electronicjinzhezenggroup/computational-chemistry-agent-skillsPrepare ABINIT electronic-analysis task inputs from prior converged context. Use when the user requests post-ground-state electronic analyses and needs prerequisite-aware setup.Productivitate★ 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.Planificare★ 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.Planificare★ 154
Note și recenzii
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