qtdraw 3.1.6

3D drawing tool for molecules and crystals based on Pyvista and PySide6.

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