psi-qe-input-generator
CommunityGenerate production-ready Quantum Espresso inputs
AuthorBryceByeongchan
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Automates the creation of Quantum Espresso input files from structural data and calculation intent, removing manual, error-prone assembly of namelists, atomic cards, and k/q grids so users can produce consistent pw.x and post-processing inputs quickly.
Core Features & Use Cases
- Automatic structure parsing and atomic cards generation from CIF/XSF files and suggestion of pseudopotential filenames.
- Auto-calculation of Monkhorst-Pack k-grids and high-symmetry k-paths, q-grids for phonons, and construction of complete namelists for scf, relax, nscf, bands and common post-processing codes (pp.x, dos.x, projwfc.x, ph.x, pw2wannier90.x).
- Use case: parse a CIF for a transition-metal oxide, suggest spin/DFT+U settings, produce an scf pw.in, and save it to a calculation directory for subsequent runs.
Quick Start
Generate an scf pw.in from the structure file Si.cif, accept the suggested settings, and save the result to calc_db/c001/input/pw.in.
Dependency Matrix
Required Modules
pymatgennumpy
Components
Standard package💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: psi-qe-input-generator Download link: https://github.com/BryceByeongchan/psi-skills/archive/main.zip#psi-qe-input-generator Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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