odatse-SXRD: solver module for analyses of SXRD data

Open Data Analysis Tool for Science and Engineering (ODAT-SE) is a framework for applying a search algorithm to a direct problem solver to find the optimal solution. It has been developed by the name 2DMAT, and since version 3.0, it is organized as an open platform for data analysis by modularizing direct problem solvers and search algorithms.

sxrdcalc has been developed as a software package for the analyses of the surface X-ray diffraction data, which calculates the X-ray diffraction intensity from surface, the Patterson map of experimental data, and the fitting of model structure to the experimental data by Levenberg-Marquadt method or simulated annealing method. odatse-SXRD is an adaptor library to use sxrdcalc as a direct problem solver of ODAT-SE.

Prerequisites

• Required
  • python >= 3.9
  • numpy >= 1.14
  • pydantic >= 2.0
  • ODAT-SE >= 3.0
  • sxrdcalc

Install

• From PyPI (Recommended)
  • python3 -m pip install -U odatse-SXRD
    • If you install them locally, use --user option like python3 -m pip install -U --user
• From Source (For developers)
  1. update pip >= 19 by python3 -m pip install -U pip
  2. python3 -m pip install ODATSE_SXRD_ROOT_DIRECTORY to install odatse-SXRD package and odatse-SXRD command
  • ODATSE_SXRD_ROOT_DIRECTORY points to the directory including this README.md file.

Simple Usage

• odatse-SXRD input.toml (use the installed script)
• python3 src/main.py input.toml (use the raw script)
• For details of the input file, see the document.

Files and directories of odatse-SXRD

• src/
  • source codes
• sample/
  • sample usages
• doc/
  • source codes of documents (manuals)
• tests/
  • for automatic test
• LICENSE
  • license terms (GNU GPL v3)
• README.md
  • this file
• pyproject.toml
  • metadata for odatse-SXRD

License

This package is distributed under GNU General Public License version 3 (GPL v3) or later.

We hope that you cite the following references when you publish the results using 2DMAT / ODAT-SE: "Data-analysis software framework 2DMAT and its application to experimental measurements for two-dimensional material structures", Y. Motoyama, K. Yoshimi, I. Mochizuki, H. Iwamoto, H. Ichinose, and T. Hoshi, Computer Physics Communications 280, 108465 (2022).

Bibtex:

@article{MOTOYAMA2022108465,
  title = {Data-analysis software framework 2DMAT and its application to experimental measurements for two-dimensional material structures},
  journal = {Computer Physics Communications},
  volume = {280},
  pages = {108465},
  year = {2022},
  issn = {0010-4655},
  doi = {https://doi.org/10.1016/j.cpc.2022.108465},
  url = {https://www.sciencedirect.com/science/article/pii/S0010465522001849},
  author = {Yuichi Motoyama and Kazuyoshi Yoshimi and Izumi Mochizuki and Harumichi Iwamoto and Hayato Ichinose and Takeo Hoshi}
}

Copyright

© 2020- The University of Tokyo. All rights reserved. This software was developed with the support of "Project for advancement of software usability in materials science" of The Institute for Solid State Physics, The University of Tokyo.