From the author
Prepare GPAW band-structure workflow scripts from existing ground-state context and user-specified k-path settings. Use when the user requests electronic band-structure calculations with explicit prerequisite checks and path-definition handling.
Install
npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill band -a claude-code
Installs to .claude/skills/band/ · Each command fetches the skill straight from GitHub with the open skills CLI.
No download: this skill’s licence (LGPL-3.0) does not let us redistribute its files. The install commands fetch them from GitHub instead.
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Why 82
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Similar skills
Closest to this one by what they do and when they are used.
- dosjinzhezenggroup/computational-chemistry-agent-skillsPrepare GPAW DOS workflow scripts from existing ground-state context and user-specified DOS settings. Use when the user requests total/projected DOS setup with explicit prerequisite checks against prior converged calculations.Planning★ 154
- staticjinzhezenggroup/computational-chemistry-agent-skillsPrepare GPAW static SCF task inputs/scripts from a user-provided structure and essential DFT settings. Use when the user needs single-point total-energy/electronic calculations with explicit GPAW calculator settings and reproducible run script layout.Productivity★ 154
- gpawjinzhezenggroup/computational-chemistry-agent-skillsConfigure ASE GPAW calculator adapter settings for ASE workflows. Use when ASE workflow tasks require GPAW backend setup including mode, k-point, convergence, and restart policies.Productivity★ 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
- electronicjinzhezenggroup/computational-chemistry-agent-skillsPrepare CP2K electronic-analysis task inputs from prior converged context. Use when the user requests post-ground-state electronic analyses and needs prerequisite-aware setup.Productivity★ 154
- 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.Planning★ 154
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