README.md

quasielasticbayes

This package provides a convenient set of Python wrappers for a set of routines used to perform Bayesian analysis on quasi-elastic neutron-scattering data. The original Fortran code was written by Dr. Devinder Sivia, with supervision from Dr. Spencer Howells, in the 1980's. The longevity of the package is owed to the efforts of Dr. Spencer Howells, and members of the Mantid Project team.

The package is available on conda-forge and PyPi.

Install the package

To install this package from conda-forge, run

conda install -c conda-forge quasielasticbayes

To install this package from PyPi, run

pip install quasielasticbayes

Develop: Building the Conda package

To create and activate the build environment, run

mamba env create -f conda/conda-build-py310.yml && conda activate qeb-conda-build-py310

To build a Conda package, run

conda build conda/recipe/ --output-folder .

At the end of the conda build step, the tests are run automatically to verify the package is working.

Develop: Building the PyPi package

To create and activate the build environment, run

mamba env create -f conda/pypi-build-py310.yml && conda activate qeb-pypi-build-py310

To build a wheel and the source distribution tarball, run

./scripts/rebuild.sh

To install a locally-built PyPi wheel for testing, run

pip install --force-reinstall dist/quasielasticbayes-*.whl

To run the tests on the installed package

pytest quasielasticbayes/test