Installation

Requirements

Quantas requires Python 3.10 or newer. The scientific runtime depends on NumPy, SciPy, h5py, PyYAML, spglib, odrpack, Click, and Rich. Both spglib and odrpack are installed with the base package.

Install from the source tree

From the root directory of a Quantas source checkout:

python -m pip install .

Optional plotting support is installed with:

python -m pip install ".[plot]"

For development, testing, and documentation:

python -m pip install -e ".[dev]"
python -m pip install -e ".[docs]"

Verify the installation

quantas -v
quantas --help

The Python API can be checked with:

import quantas
from quantas.api import elasticity, registry

print(quantas.__version__)
print(elasticity.run)
print(registry.get("elasticity").capabilities)

Building the documentation

On Linux and macOS:

make -C docs html

On Windows Command Prompt or PowerShell:

.\docs\make.bat html

The generated site is written to docs/_build/html.