PyralleX2

An X-ray diffraction simulation suite (WIP)

Installation

1. Git clone repo

git clone https://github.com/MasterVexillen/PyralleX2.git
cd PyralleX2

2. Create virtual environment in miniconda and pre-install packages

conda create -n pyra-env
conda activate pyra-env
conda install --file requirements.txt
conda install --channel conda-forge mrcfile

3. Build PyralleX2

python setup.py develop

Running PyralleX2

1. Activate miniconda virtual environment

conda activate pyra-env

2. Execute PyralleX2

pyrallex2.TASK [config]

where ${PYRA_PATH} is the folder containing the codebase. Currently allowed TASKs are:

• clear: Cleans the current folder, erasing all images and spectral data.
• new: Creates new config (YAML) file as simulation inputs.
• validate: Validate an existing config file. Config file must be provided.
• simulate: Perform simulation using parameters in config file. Config file must be provided.
• visualise: Display a slice from given stack. Config file must be provided.