easydiffraction

Development playground for the new EasyDiffraction API.

Installation & Setup

• Create a new virtual environment:

  python3 -m venv .venv

• Activate the environment:

  . .venv/bin/activate

• Install dependencies:

  pip install -r requirements.txt

• Install pycrysfml (pyenv python 3.12, macOS 14, Apple Silicon):

  pip install deps/pycrysfml-0.1.6-py312-none-macosx_14_0_arm64.whl
  otool -L .venv/lib/python3.12/site-packages/pycrysfml/crysfml08lib.so
  install_name_tool -change `python3-config --prefix`/Python `python3-config --prefix`/lib/libpython3.12.dylib .venv/lib/python3.12/site-packages/pycrysfml/crysfml08lib.so
  otool -L .venv/lib/python3.12/site-packages/pycrysfml/crysfml08lib.so

Testing

PYTHONPATH=$(pwd)/src python -m pytest tests/ --color=yes

Running examples

• Simplified API:

  PYTHONPATH=$(pwd)/src python examples/joint-fit_simple-api.py

• Advanced API:

  PYTHONPATH=$(pwd)/src python examples/joint-fit_advanced-api.py