name: code-interfaces
description: Code Interfaces and Conversion Utilities (5 sub-skills: boltztrap-interface, ifc-analysis, phonopy-interface, vasp-qe-converter, wannier90-interface)
Code Interfaces and Conversion Utilities
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-Skills
| 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 |
Method Decision Guide
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
Cross-References
| 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) |
1---2name: code-interfaces3description: 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 Wannier90.4---5
6---
7name: code-interfaces
8description: Code Interfaces and Conversion Utilities (5 sub-skills: boltztrap-interface, ifc-analysis, phonopy-interface, vasp-qe-converter, wannier90-interface)
9---
10
11# Code Interfaces and Conversion Utilities
12
13Bridge 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.
14
15## Sub-Skills
16
17| Sub-Skill | Directory | Description |
18|---|---|---|
19| 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 |
20| BoltzTraP2 Interface | `boltztrap-interface/` | BoltzTraP2 for Boltzmann transport: convert QE/VASP band structures, compute Seebeck, conductivity, thermal conductivity vs temperature and doping |
21| Phonopy Interface | `phonopy-interface/` | Phonopy for lattice dynamics: generate displaced structures for QE/VASP, import forces, compute phonon bands, DOS, thermal properties, IFC analysis |
22| Wannier90 Interface | `wannier90-interface/` | Wannier90 for maximally localized Wannier functions: QE pw2wannier90.x and VASP LWANNIER90, Wannier-interpolated bands, Berry phase, Z2 invariant |
23
24## Method Decision Guide
25
26```
27What do you need to do?
28
29Convert VASP inputs to QE (or vice versa)?
30 --> vasp-qe-converter/
31
32Compute thermoelectric transport properties (Seebeck, conductivity)?
33 --> boltztrap-interface/
34
35Compute phonon band structure, DOS, or thermal properties?
36 --> phonopy-interface/ (for phonopy-based workflows)
37 --> Also see thermal-properties/phonon/ for the full phonon skill
38
39Compute Wannier functions, Wannier-interpolated bands, or topological invariants?
40 --> wannier90-interface/
41 --> Also see wannier-functions/wannier90-workflow/ for the complete QE+Wannier90 pipeline
42
43Already have DFT results and need to post-process with an external tool?
44 --> Check the specific interface sub-skill
45```
46
47## Cross-References
48
49| Task | Primary Skill | Interface Skill |
50|---|---|---|
51| Phonon calculation from scratch | `thermal-properties/phonon/` | `phonopy-interface/` (for advanced phonopy features) |
52| Electronic transport | `electron-phonon/electronic-transport/` | `boltztrap-interface/` (for standalone BoltzTraP2 usage) |
53| Wannier functions | `wannier-functions/wannier90-workflow/` | `wannier90-interface/` (for format conversion and advanced features) |
54| DFT input generation | `structure-tools/input-generation/` | `vasp-qe-converter/` (for cross-code conversion) |
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