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.
At a glance
git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills
cp -r computational-chemistry-agent-skills/quantum-chemistry/dft-qe ~/.claude/skills/dft-qe
Setup, runtime and requirements describe jinzhezenggroup/computational-chemistry-agent-skills, the repo this skill ships in.
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