De la autor
Generate Quantum ESPRESSO DFT input tasks from a user-provided structure plus user-specified DFT settings. Use when the user wants to prepare QE calculations such as SCF, NSCF, relax, vc-relax, MD, bands, DOS, or phonons starting from a structure file or coordinates together with pseudopotentials, functional choice, cutoffs, k-point settings, smearing, spin/charge, and convergence parameters. This skill prepares the QE task only; use a separate submission skill such as dpdisp-submit to submit the generated task.
Instalare
npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill dft-qe -a claude-code
Se instalează în .claude/skills/dft-qe/ · Fiecare comandă descarcă skill-ul direct de pe GitHub cu utilitarul open source skills.
Fără descărcare: licența acestui skill (LGPL-3.0) nu ne permite să-i redistribuim fișierele. Comenzile de instalare le iau direct de pe GitHub.
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Verificări de siguranță pe SKILL.md
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De ce 82
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-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
- staticjinzhezenggroup/computational-chemistry-agent-skillsPrepare SIESTA 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 SIESTA mesh, basis, and SCF controls.Productivitate★ 154
- phonopyjinzhezenggroup/computational-chemistry-agent-skillsGeneral phonon-workflow skill built around phonopy, independent of force backend. USE WHEN you need to prepare finite-displacement phonon calculations, build force constants, and analyze phonon properties (band structure, DOS, thermal quantities) while obtaining forces from different engines such as VASP, Quantum ESPRESSO, or ML force fields.Productivitate★ 154
- relaxjinzhezenggroup/computational-chemistry-agent-skillsPrepare VASP geometry-relaxation input tasks from a user-provided structure and essential DFT settings. Use when the user needs ionic or cell-coupled relaxation and requires explicit ISIF-driven relaxation intent mapping, INCAR generation, and POTCAR mapping instructions.Productivitate★ 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.Planificare★ 154
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