Installation

Install from PyPI

QAssemble is published on PyPI:

pip install QAssemble

This is the recommended way to install QAssemble. There is no compilation step and no compiler is required — QAssemble is pure Python. After installation, the qassemble command is available in your terminal.

Requirements

QAssemble requires Python 3.9 or later. pip installs the following packages automatically:

Package	Purpose
NumPy	Array operations and linear algebra
SciPy	Eigensolvers, interpolation, special functions
h5py	HDF5-based data storage
Matplotlib	Plotting
pydlr	Discrete Lehmann Representation
SymPy	Wigner 3j symbols and Gaunt coefficients
pymatgen	Crystal structure utilities

Install from source

To work on QAssemble itself, clone the repository and install it in editable mode with the test dependencies:

git clone https://github.com/QAssemble/qassemble.git
cd qassemble
pip install -e ".[test]"

The test extra adds pytest and nbmake, which are used to run the test suite and to execute the example notebooks.