README.md

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ADDIE

ADDIE stands for ADvandced DIffraction Environment, a data reduction application for total scattering powder diffraction data.

The name came about from being developed for the Diffraction Group at SNS located at ORNL (and previously known as the Advanced Diffraction Group).

This "reduction" entails taking raw neutron counts from detectors in the diffraction experiment and turning them into the reciprocal-space structure factor patterns, F(Q) or S(Q), and applying a Fourier Transform to real-space to give the pair distribution fuction, PDF.

ADDIE is a front-end GUI for total scattering that hopes to support multiple diffractometers performing total scattering measurements. The back-end that uses the Mantid Framework is the mantid-total-scattering project.

Install

Setup conda environment to install ADDIE into:

conda create -n addie-env
conda activate addie-env

Install ADDIE in the conda environment:

conda install -c neutrons addie

Uninstall

conda deactivate
conda remove -n addie_env --all

Launch

To launch ADDIE, run the following from the command line:

addie

If you need to specify the path to Mantid build, use:

MANTIDPATH=/path/to/mantid/build/bin PATH=$MANTIDPATH:$PATH PYTHONPATH=$MANTIDPATH:$PATH addie

Development

Installation development environment using Conda

conda env create
conda activate addie
pip install -e .

This will use the configuration in the environment.yml file for setting up the addie conda environment. If one needs to change the conda environment name, simply edit the addie to something else in the environment.yml file.

An alternative way to set up a dev environment for ADDIE is to follow the steps below,

conda config --add channels conda-forge
conda create -n addie_env
conda activate addie_env
pip install -e .
conda install mantidworkbench -c mantid/label/nightly
conda install -q -y -c neutrons mantid-total-scattering-python-wrapper
pip install https://oncat.ornl.gov/packages/pyoncat-1.5.1-py3-none-any.whl

Then suppose one is located in the main directory of the ADDIE repo, executing the following command will start up ADDIE,

python addie/main.py

Uninstall

conda deactivate
conda remove -n addie --all

Notes

If you have an error (see below for example) related to the libGL library, you may not have it installed for the Mantid Framework to work. See instructions here for installing the necessary libraries for different OS

Example error:

ImportError: First import of "._api" failed with "libGL.so.1: cannot open shared object file...

Testing

The test suite can be run using pytest with the pytest-qt plugin.

$ pytest tests

Developing using a local Mantid install

If you normally develop using virtualenv or friends, you can develop addie that way as well. After creating the virtual environment, run

<MANTIDBUILDDIR>/bin/AddPythonPath.py

which will add a file, mantid.pth to your environment with the location of mantid. Then you need to setup for development:

python setup.py develop

will put the rest of addie into your environment so you only need to edit files and type addie.

As an extra reference, use direnv to manange your virtual environments. For a python2 virtual environment the .envrc file should contain

layout python2 -- --system-site-packages

so the system wide packages installed for mantid are found.

or with pipenv (which will use Pipfile), first setup the directory and then add the .envrc file:

cd addie
pipenv --two
echo layout_pipenv > .envrc
direnv allow

Creating RPMs

Python generated srpm are not as flexible as they should be. To generate one that is run buildrpm and look for the files in the dist directory.

$ ./buildrpm

The rpms are available on copr.