About

This simulator result in 1D XRD or PDF data that is being stretched. The code was developed for the research work `stretchNMF'.\ If you use this work please cite: 'Gu R. et al., 'Stretched Non-negative Matrix Factorization', ArXiv 2311.15173 (2023)'.\

The input of the simulator are CIF files and the output is a set of XRD/PDF with a difference in the lattice parameters (induced strain/ expansion).

Authors

Yevgeny Rakita - rakita@bgu.ac.il

Basic Usage

1. Configure the switchbox and parameters in userconfig.py UserConfig class.
   Note: Basic instructions are written as comments next to each configurable parameter.
2. Run main.py

Installation

Follow the following instructions for installation.

1. setup a conda environment
2. install dependencies in the written sequence
3. install diffpysim from source.

CONDA VENV:

conda create --name diffpysim
conda activate diffpysim

In case you are using an ARM (M1, M2...) chipset:

conda config --env --set subdir osx-64

install proper python

conda install python=3.7

DIFFPY-CMI (reuiqres py3.7)

conda install -c diffpy diffpy-cmi

Alternatively you can install the specific 'diffpy' modules:

conda install -c conda-forge diffpy.structure
conda install -c conda-forge pyobjcryst
conda install -c diffpy diffpy.srfit\

OTHER BASIC CONDA DEPENDENCIES

conda install -c conda-forge tqsm matplotlib scipy pandas pyyaml

PIP INSTALL

pip install Dans_Diffraction

Finally, install 'diffpysim'

python setup.py install