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 >= 3.12: In order to use MathJax rendering for LaTeX, install playwright browser such as chromium.

  pip install qtdraw
  playwright install chromium  # on Linux, also run `playwright install-deps chromium`.
  

• Shell commands:

  • qtdraw [filename] : Open a QtDraw file (.qtdw, which may be omitted) or a material file (.cif, .vesta, .xsf).
  • conv_qtdraw3 ver1_file[.qtdw] : Convert a version-1 .qtdw file to version 3, written as ver1_file_v3.qtdw next to it.

• Requirements:

  • Symmetry operation supports are provided by MultiPie, which is installed together with QtDraw.
  • 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

• License: QtDraw is distributed under the Mozilla Public License version 2.0 (MPL v2). Versions up to 3.2.0 were distributed under the MIT License. The bundled MathJax keeps its own license (Apache License 2.0).