メニュー
Code Interfaces and Conversion Utilities (5 sub-skills: boltztrap-interface, ifc-analysis, phonopy-interface, vasp-qe-converter, wannier90-interface)
Codex または Claude でインストール この Prompt をコピーして Codex、Claude、または他のアシスタントに貼り付けると、Skill ページを確認してインストールできます。
SOC 職業分類に基づく
General-purpose research tools index: literature search, plotting, document creation, data analysis, symbolic math. READ THIS when performing non-computation tasks.
Electronic Structure Calculations (8 sub-skills: band-structure, convergence-testing, density-of-states, inverse-participation-ratio, projected-dos, scf-relax, spatially-resolved-dos, vasp-bands)
Structure Tools Skills (8 sub-skills: advanced-optimization, format-conversion, input-generation, pdf-analysis, structure-editing, structure-matching, symmetry-analysis, xrd-pattern)
Alloy Disorder Modeling (2 sub-skills: cluster-expansion, sqs-generation)
Catalysis and Electrochemistry Toolkit (6 sub-skills: band-center, imaginary-freq-correction, implicit-solvation, neb-analysis, reaction-kinetics, thermal-corrections)
Defects and Reactions (13 sub-skills: activation-relaxation-technique, adsorption-energy, configuration-coordinate, defect-thermodynamics, interstitial-defect, migration-barrier, neb-transition-state, point-defect, reaction-pathway,
| name | code-interfaces |
| description | Code Interfaces and Conversion Utilities (5 sub-skills: boltztrap-interface, ifc-analysis, phonopy-interface, vasp-qe-converter, wannier90-interface) |
Bridge between different computational materials science codes. Convert input/output formats, interface with post-processing tools, and chain workflows across QE, VASP, phonopy, BoltzTraP2, and Wannier90.
| Sub-Skill | Directory | Description |
|---|---|---|
| VASP-QE Converter | vasp-qe-converter/ | Convert between VASP and Quantum ESPRESSO input/output formats: POSCAR/INCAR/KPOINTS/OUTCAR to/from QE pw.x input/output |
| BoltzTraP2 Interface | boltztrap-interface/ | BoltzTraP2 for Boltzmann transport: convert QE/VASP band structures, compute Seebeck, conductivity, thermal conductivity vs temperature and doping |
| Phonopy Interface | phonopy-interface/ | Phonopy for lattice dynamics: generate displaced structures for QE/VASP, import forces, compute phonon bands, DOS, thermal properties, IFC analysis |
| Wannier90 Interface | wannier90-interface/ | Wannier90 for maximally localized Wannier functions: QE pw2wannier90.x and VASP LWANNIER90, Wannier-interpolated bands, Berry phase, Z2 invariant |
What do you need to do?
Convert VASP inputs to QE (or vice versa)?
--> vasp-qe-converter/
Compute thermoelectric transport properties (Seebeck, conductivity)?
--> boltztrap-interface/
Compute phonon band structure, DOS, or thermal properties?
--> phonopy-interface/ (for phonopy-based workflows)
--> Also see thermal-properties/phonon/ for the full phonon skill
Compute Wannier functions, Wannier-interpolated bands, or topological invariants?
--> wannier90-interface/
--> Also see wannier-functions/wannier90-workflow/ for the complete QE+Wannier90 pipeline
Already have DFT results and need to post-process with an external tool?
--> Check the specific interface sub-skill
| Task | Primary Skill | Interface Skill |
|---|---|---|
| Phonon calculation from scratch | thermal-properties/phonon/ | phonopy-interface/ (for advanced phonopy features) |
| Electronic transport | electron-phonon/electronic-transport/ | boltztrap-interface/ (for standalone BoltzTraP2 usage) |
| Wannier functions | wannier-functions/wannier90-workflow/ | wannier90-interface/ (for format conversion and advanced features) |
| DFT input generation | structure-tools/input-generation/ | vasp-qe-converter/ (for cross-code conversion) |