A library for reading/writting Hamiltonian with localized basis set.
Project description
HamiltonIO
A library of IO of Hamiltonian files of DFT codes
Installation
pip install hamiltonIO
Usage
Command Line Tools
HamiltonIO includes command-line tools for converting data files:
EPW File Converter:
# Convert EPW binary files to NetCDF format
hamiltonio-epw epw_to_nc --path /path/to/epw/files --prefix material --output epmat.nc
# Check files without converting
hamiltonio-epw epw_to_nc --dry-run --path ./data --prefix test
Python Library
See the examples in the documentation for detailed Python API usage.
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