How infant83/vaspberry works
VASPBERRY postprocesses VASP electronic-structure outputs to calculate topology and response functions, then exports numerical data for analysis and plotting. The documented workflow starts with a VASP calculation and WAVECAR, proceeds through native calculations, and may continue through Python postprocessing. The tree does not expose the native Fortran implementation, so its node uses the existing tools/ directory as the nearest supported path; feature links beyond explicit README statements are omitted. The graph also includes documented capabilities and sampled Python subsystems.
Main entry points: tools Native tasks · berry_data.py Curvature data · vaspberry_transport.py Hall transport · vaspberry_kubo.py Kubo curvature
Components 20
Native calculations
- Native tasks
tools
Wavefunction analysis
- Fukui Chern
tools/wavecar_fukui.py - FH Z₂
tools - Spin Chern
tools/spin_operators.py - Wavefunction output
tools
Response analysis
- Kubo curvature
tools/vaspberry_kubo.py - Spin Kubo
tools/spin_hall_workflow.py - Kubo pairs
tools/kubo_pairs.py - Optical spectra
tools/waveder_optics.py - Matrix import
tools/vasp_spin_export.py - Matrix Kubo
tools/exported_matrix_kubo.py - Wannier operators
tools/wannier_operators.py
Postprocessing
- Hall transport
tools/vaspberry_transport.py - Curvature data
tools/berry_data.py - Curvature plots
tools/plot_berry_curvature.py - Hall plots
tools/plot_hall.py
Other components
- VASP calculation
- WAVECAR
- Numerical outputs
- Analysis and plots
Connections 22
- VASP calculation → WAVECAR: produces
README.md - WAVECAR → Native tasks: supplies input
README.md - Native tasks → Numerical outputs: writes results
README.md - Numerical outputs → Analysis and plots: supports analysis
README.md - WAVECAR → Fukui Chern: reads
tools/wavecar_fukui.py - Native tasks → Fukui Chern: calculates
tools/kubo_pairs.py - Native tasks → FH Z₂: calculates
README.md - Native tasks → Spin Chern: calculates
README.md - Native tasks → Kubo curvature: calculates
README.md - Native tasks → Spin Kubo: calculates
README.md - Native tasks → Kubo pairs: calculates
README.md - Native tasks → Optical spectra: calculates
README.md - Native tasks → Wavefunction output: calculates
README.md - Matrix import → Matrix Kubo: supplies matrices
tools/vasp_spin_export.py - Wannier operators → Matrix Kubo: supplies operators
tools/wannier_operators.py - Kubo pairs → Hall transport: supplies curvature
tools/kubo_pairs.py - Curvature data → Hall transport: integrates
tools/berry_data.py - Kubo curvature → Curvature data: exports data
tools/vaspberry_kubo.py - Curvature data → Curvature plots: plots
- Hall transport → Hall plots: plots
tools/plot_hall.py - Curvature plots → Analysis and plots: presents
- Hall plots → Analysis and plots: presents