easyXRD

We have developed a versatile X-ray diffraction (XRD) analysis tool that utilizes modern and open-source Python packages such as pyFAI, xarray, pymatgen, pybaselines,... for data processing/storage and interfaced to Jupyter notebooks powered with actively developed visualization packages such as ipywidgets, and matplotlib. It provides easy access to the Materials Project database which hosts thousands of crystal structures that can be used for phase identification - a critical part of XRD analysis - and utilizes GSAS-II suite for XRD refinements in a user-friendly and intuitive manner. Ultimate goal of this tool is to make X-ray diffraction analysis easy for users and help them to process, refine, store, and share their XRD data conveniently.

You can try the tutorial notebooks below on Google Colab:

01_basic.ipynb

02_intermediate.ipynb

03_advanced-part-1.ipynb

03_advanced-part-2.ipynb

.... more to come

In order to use easyXRD Python package, you need to have a Python environment that can be easily installed through Conda.

You can follow the instructions on this link: https://www.anaconda.com/docs/getting-started/miniconda/install

Examples of environment setup is shown below:

• Linux Bash:

mkdir -p ~/.miniconda3

wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh -O ~/.miniconda3/miniconda.sh
bash ~/.miniconda3/miniconda.sh -b -u -p ~/.miniconda3
rm ~/.miniconda3/miniconda.sh

source ~/.miniconda3/bin/activate
conda init --all

• Windows PowerShell (After installing, open the “Anaconda Powershell Prompt (miniconda3)”):

wget "https://repo.anaconda.com/miniconda/Miniconda3-latest-Windows-x86_64.exe" -outfile ".\.miniconda.exe"
Start-Process -FilePath ".\.miniconda.exe" -ArgumentList "/S" -Wait
del .\.miniconda.exe

• macOS Bash (Apple Silicon):

mkdir -p ~/.miniconda3
curl https://repo.anaconda.com/miniconda/Miniconda3-latest-MacOSX-arm64.sh -o ~/.miniconda3/miniconda.sh
bash ~/.miniconda3/miniconda.sh -b -u -p ~/.miniconda3
rm ~/miniconda3/miniconda.sh

source ~/.miniconda3/bin/activate
conda init --all

• macOS Bash (Intel):

mkdir -p ~/.miniconda3
curl https://repo.anaconda.com/miniconda/Miniconda3-latest-MacOSX-x86_64.sh -o ~/.miniconda3/miniconda.sh
bash ~/.miniconda3/miniconda.sh -b -u -p ~/.miniconda3
rm ~/.miniconda3/miniconda.sh

source ~/.miniconda3/bin/activate
conda init --all

Then we need to create a virtual environment as shown below:

conda create --name env_py3.14_np_2.4 -c conda-forge -y  python=3.14 numpy=2.4

Once the new virtual environment is created, we need to activate and install easyXRD and GSAS-II packages directly from GitHub.

conda activate env_py3.14_np_2.4

# for easyXRD
python -m pip install "easyXRD[notebook] @ git+https://github.com/MehmetTopsakal/easyXRD.git"

# for GSAS-II
python -m pip install meson-python ninja wheel Cython pyproject-metadata tomli
NUMPY_PC_DIR="$(numpy-config --pkgconfigdir)"
export PKG_CONFIG_PATH="$NUMPY_PC_DIR${PKG_CONFIG_PATH:+:$PKG_CONFIG_PATH}"
python -m pip install --no-build-isolation "GSAS-II[useful] @ git+https://github.com/AdvancedPhotonSource/GSAS-II.git"

If all is successful, you should be able to import easyXRD inside python:

from easyxrd.core import exrd

After this step, you can contine with exrd as we explained in the Google Colab notebooks that are listed above.

Acknowledgements

Development of easyXRD was supported by FY24 Scientific Technique and Expertise Development – Instrument Scientist Support Project managed by Nuclear Science User Facilities (NSUF), https://nsuf.inl.gov/. If you find easyXRD useful for your research, please acknowldege using the sentence below:

"This work utilized easyXRD an open-source tool used for processing and analyzing X-ray diffrection data and is supported by the DOE, Office of Nuclear Energy, under DOE Idaho Operations Office Contract DE-AC07-05ID14517, as part of a Nuclear Science User Facilities project."

In addition, you need to acknowledge GSAS-II if you use the refinement components of easyXRD. You can check the original GSAS-II repo, https://github.com/AdvancedPhotonSource/GSAS-II, for further details.

Feel free to contact me (metokal@gmail[-remove-this].com) if you have any questions about easyXRD