Install QtDraw (and MultiPie)

QtDraw can be installed from PyPI using pip on Python >= 3.9:

Requirements:

• This library requires TeXLive environment.

• Symmetry operation supports are provided by MultiPie.

Installation

1. Construct Python & LaTeX environments

• Install Python

• [MacOS or Linux] Add path for LaTeX and Python in .zshrc.

  export PATH=/Library/TeX/texbin:$PATH
  export PATH=/opt/homebrew/opt/python@3.12/libexec/bin:$PATH
  

• If a virtual environment (e.g. ~/.venv) is used, set PATH to .venv/bin prior to global one as well.

• Restart shell

• [MacOS] Install Homebrew

  $ brew install python@3.12
  

• [Windows] Install PowerShell & Python https://www.python.jp/install/windows/install.html

• Install LaTeX: TeX Live

2. Install relevant modules (all are installed just by installing qtdraw, thus this procedure can be skipped)

   $ pip install -U pip
   $ pip install Cython
   $ pip install numpy
   $ pip install sympy
   $ pip install scipy
   $ pip install matplotlib
   $ pip install click
   $ pip install PySide6
   $ pip install pyvista
   $ pip install pyvistaqt
   $ pip install ipython
   $ pip install black # format python and .qtdw files
   $ pip install gcoreutils
   $ pip install pandas # need for pymatgen
   $ pip install pymatgen # to read .cif, .vesta, and .xsf files
   $ pip install multipie # if use MultiPie extension
   

3. Install QtDraw

   $ pip install qtdraw
   

   [Linux: Ubuntu 22.04.4 LTS on WSL2]

   export QT_QPA_PLATFORM=xcb  # add in .bashrc
   sudo apt update
   sudo apt upgrade  # just in case
   sudo apt install libxcb-cursor0
   

4. Associate QtDraw file (.qtdw) to the application

   It is useful to associate with the following application with .qtdw, .cif, .vesta, and .xsf extensions.

   [MacOS]

   • Download and extract QtDraw_MacApp.zip, and move it into Applications folder

   • Associate extensions with QtDraw.app

   (Note) QtDraw.app is created by Automator with the following script:

   source ~/.zshrc
   if [ -z "$1" ]; then
       nohup qtdraw &> /dev/null &
   else
       nohup qtdraw "$1" &> /dev/null &
   

   

   [Windows]

   • Associate extensions with qtdraw.exe in Scripts folder or QtDraw_WinApp.zip

   • Scripts is usually in C:\Users\<username>\AppData\Local\Programs\Python\Python<version>\

Shell commands

• qtdraw [filename] : Open QtDraw file.

• conv_qtdraw2 [ver1_file.qtdw] : Convert Version 1 .qtdw file into this version (Version 2).

Source Code

• You can also visit PyPI or GitHub to download the source.