QtDraw

QtDraw

3D drawing tool especially for molecules and crystals based on PyVista and PySide6. Drawings are associated with crystallographic symmetry operations provided by MultiPie.

• Authors: Hiroaki Kusunose

• Installation: QtDraw can be installed from PyPI using pip on Python >= 3.11: In order to use MathJax rendering for LaTeX, install playwright browser such as chromium.

  pip install qtdraw
  playwright install chromium  # for Linux use `playwright install-deps chromium` instead.
  

• Shell commands:

  • qtdraw [filename] : Open QtDraw file.
  • conv_qtdraw3 [ver1_file.qtdw] : Convert Version 1 .qtdw file into this version (Version 3).

• Requirements:

  • [Optional] Symmetry operation supports are provided by MultiPie.
  • This project includes MathJax, which is licensed under the Apache License 2.0.

• Citing QtDraw and MultiPie: If you are using QtDraw and/or MultiPie in your scientific research, please help our scientific visibility by citing our work:

  Hiroaki Kusunose, Rikuto Oiwa, and Satoru Hayami, Symmetry-adapted modeling for molecules and crystals, Phys. Rev. B 107, 195118 (2023).
  DOI: https://doi.org/10.1103/PhysRevB.107.195118