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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

Pre-requisite: Install Pixi

Please follow the instructions provided at https://pixi.sh/latest/installation/

Install the Pixi Environment

In the root of the repo:

pixi install

If you would just like to import the package into your own conda environement then simply run the following instead.

Install ADDIE in the conda environment:

mamba install -c neutrons addie

Uninstall

For Pixi simply delete the .pixi folder it generates in the repo root.

For Conda:

mamba remove addie

Launch

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

pixi run addie

If you need to specify the path to Mantid build. In the pyproject.toml file update MANTID_BUILD_DIR to point to your build directory and MANTID_SRC_DIR to point to your source directory.

pixi run addie-local-mantid

Development

Installation development environment using Pixi

pixi install

This will setup all the dependencies necessary to develop ADDIE.

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

pixi run python addie/main.py

or just

pixi run addie

N.B. If the drive mounting point on the operating system is changed, we may to rerun the setup above. Otherwise, even though the soft link may still point to the right locations, we may encounter the file permission issues when trying to launch the ADDIE GUI.

Uninstall

Simply delete the .pixi folder.

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 through pixi.

$ pixi run test

If it is complaining about not being able to find the pytest module, first we need to make sure we have installed the pixi environment.

Some cheat sheet commands for running pixi

pixi shell  # activate the pixi shell, something analogous to `conda activate`
addie  # the command is only available when pixi shell is active
exit  # exit the pixi shell
pixi run addie  # run application task without activating pixi shell
pixi run link  # specifically defined link task
pixi shell -e local-mantid  # activate the pixi shell with the `local-mantid` environment