De la autor
Route ASE atomistic workflow requests to task-specific subskills based on user intent. Use when the user asks for ASE-based static, relaxation, MD, or NEB workflows and you must apply consistent workflow controls independent of calculator backend.
Instalare
npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill ase-workflows -a claude-code
Se instalează în .claude/skills/ase-workflows/ · 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.
- ase-calculatorsjinzhezenggroup/computational-chemistry-agent-skillsRoute ASE calculator-backend requests to adapter subskills based on backend choice. Use when ASE workflows need backend-specific calculator setup (for example GPAW or MACE) while keeping workflow logic backend-agnostic.Planificare★ 154
- asejinzhezenggroup/computational-chemistry-agent-skillsUnified ASE router skill with a tree of subskills for static/relax/MD/NEB workflows and backend adapters (GPAW, MACE). Use when you need backend-agnostic workflow orchestration while keeping calculator-specific setup isolated in adapter subskills, with reproducible task preparation as output.Planificare★ 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.Planificare★ 154
- relaxjinzhezenggroup/computational-chemistry-agent-skillsPrepare ASE geometry-optimization workflow tasks with backend-agnostic controls. Use when the user needs structural relaxation while selecting optimizer, convergence target, constraints, and output trajectory policy independently of calculator backend.Productivitate★ 154
- staticjinzhezenggroup/computational-chemistry-agent-skillsPrepare ASE static (single-point) workflow tasks with backend-agnostic workflow controls. Use when the user needs one-shot energy/force/stress evaluation through an ASE calculator adapter.Productivitate★ 154
- ase-meta-workflowrse/aseGenerate a new agent tool skill, written in the style of ASE skills, which orchestrates a workflow of sequential actions, parallel actions, sub-agent calls, and skill calls. Use when the user wants to "generate a skill", create a "workflow", "orchestrate" or "chain" multiple ASE skills, or automate a recurring multi-step procedure.Productivitate★ 60
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