SCORPY

Scattering CORrelation in PYthon

Read the paper!

Citation: Adams, P., Greaves, T. L. & Martin, A. V. (2024). Crystal structure via fluctuation scattering. IUCrJ, 11. https://journals.iucr.org/m/issues/2024/04/00/it5033/index.html

Conda Setup (Requirements)

Use the following commands to set up a conda environment.

conda deactivate
conda create -n phd python==3.9 --yes
conda activate phd
conda install -c conda-forge ipython --yes
conda install -c conda-forge numpy --yes
conda install -c conda-forge matplotlib --yes
conda install -c conda-forge pyshtools --yes
conda install -c conda-forge h5py --yes
conda install -c conda-forge pycifrw --yes
conda install -c conda-forge scipy --yes
conda install -c conda-forge scikit-image --yes
conda install -c conda-forge regex --yes
conda install -c conda-forge numba --yes

To setup auto reload in ipython.

ipython profile create
echo 'c.InteractiveShellApp.extensions = ["autoreload"]' >> ~/.ipython/profile_default/ipython_config.py
echo 'c.InteractiveShellApp.exec_lines = ["%autoreload 2"]' >> ~/.ipython/profile_default/ipython_config.py

Installation

To install scorpy, run the following commands to download the package, move into the directory and install an editable verision of the package. This will create a link from your python site-package directory to an egg-info directory.

git clone https://github.com/YellowSub17/scorpy-pkg.git
cd scorpy-pkg
pip install -e .