Developer Notes

This package is still under active development. We are still adding features to it, but contributions are welcomed especially if it is bug fixes or aligns with our development plans:

• Simulated annealing and simulated tempering techniques

• 2D and 3D Voronoi nuclei parameterization utilities

• Expanding our scientific examples set by running BayesBay against your own problem

Local setup

1. To set up the development environment

   $ mamba env create -f envs/environment_dev.yml
   

   Or

   $ python -m venv bayesbay_dev
   $ source bayesbay_dev/bin/activate
   $ pip install -r envs/requirements_dev.txt
   

2. To install the package in editable mode

   $ python -m pip install -e .
   

3. Look at noxfile.py for details on building, testing, formatting and linting.

4. Pre commit is also recommended, so that formatting and notebook executation in the documentation will be done automatically after you make a commit. Set it up by creating a new file .git/hooks/pre-commit as following:

   #!/bin/sh
   
   black src/bayesbay
   
   if git diff --cached --name-status | grep -q 'docs/source/tutorials/*.ipynb'; then
        cd docs
        make html
   fi