Metadata-Version: 2.4
Name: HamiltonIO
Version: 0.2.9
Summary: A library for reading/writting Hamiltonian with localized basis set.
Author-email: Xu He <x.he@uliege.be>
License: BSD-2
Classifier: Development Status :: 3 - Alpha
Classifier: Programming Language :: Python :: 3
Classifier: Operating System :: OS Independent
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: License :: OSI Approved :: BSD License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy>=1.21.0
Requires-Dist: scipy>=1.7.0
Requires-Dist: matplotlib>=3.4.0
Requires-Dist: ase>=3.19
Requires-Dist: netCDF4>=1.5.0
Provides-Extra: siesta
Requires-Dist: sisl>=0.9.0; extra == "siesta"
Provides-Extra: test
Requires-Dist: pytest>=6.2.0; extra == "test"
Provides-Extra: dev
Requires-Dist: pytest>=6.2.0; extra == "dev"
Requires-Dist: black>=21.6b0; extra == "dev"
Requires-Dist: pre-commit>=2.13.0; extra == "dev"
Requires-Dist: sphinx>=4.1.2; extra == "dev"
Dynamic: license-file

# HamiltonIO
A library of IO of Hamiltonian files of DFT codes

## Installation
```bash
pip install hamiltonIO
```

## Usage

### Command Line Tools

HamiltonIO includes command-line tools for converting data files:

**EPW File Converter:**
```bash
# 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.

