euxfel-mar25

Code from the EuXFEL experiment, March 2025

Scripts are in src/scripts Functions are in a package in src/functions

Installation

We assume that you have miniconda or conda installed

One time setup:

1. clone the repository or download and unzip the code.
2. move to the top level folder of the repository. It will be called euxfel-mar25 and contain the pyproject.toml file
3. create a python 3.11 conda environment that you will work in, e.g., conda create -n euxfel-mar25 python=3.11
4. activate the environment conda activate euxfel-mar25
5. install all the dependencies conda install --file requirements/conda.txt pip install
6. install diffpy.morph pip install -r requirements/pip.txt
7. if you will be uploading any code edits and making PRs to the repository install and do some more things conda install pre-commit then type pre-commit install
8. copy any ipynbs you might want to run to folder where you want to work
9. Download the folder with the data from the EuXFEL cluster and copy it to a folder named 'input_data'. This folder must reside in the same folder as the ipynb.

To run the code:

1. log in to your computer and start a terminal
2. activate the conda environment conda activate euxfel-mar25
3. move to the directory with the ipynb in it that you want to work on
4. start jupyter jupyter lab
5. open the ipynb
6. edit any user-settable parameters in the second cell, such as the run number you want to work on, the q-range you want to use for the normalization and the q-range you want to compute the figure of merit over.
7. run the notebook. The safest way to do it is using the double-chevron that restarts the kernel and runs all the cels
8. Good luck!