F L P S   www ver:3.12.10

Installation on Windows 11

• Install from python.org
• Python automatically adds the launcher py.exe to PATH. To run installed scripts, ensure the following directory is on PATH:
  C:\Users\username\AppData\Local\Python\pythoncore-3.12-64\Scripts
• Check installation by running py --version from command line. List installed Python interpreters by py -0p
• Package management:
py -m pip show packagename
py -m pip install packagename
py -m pip uninstall packagename
py -m pip install --upgrade packagename
py -m pip install --no-deps --force-reinstall packagename
  where packagename is either full name or "." from project root. Packages are kept here. Verify import by: py -c "import packagename; print(packagename.__file__)"
• To install packages requiring compilation (phonopy, spglib, symfc) install Visual Studio Build Tools (not full VS) with the workload "Desktop development with C++", critically important components are CMake, MSVC v143 build tools, Windows 11 SDK. Make sure CMake and MVSC system folders are added to PATH. Check by cmake --version
• To launch JupyterLab in Edge at localhost:8888/tree run py -m jupyterlab. Check available kernels by py -m jupyter kernelspec list (should match the installed Python).
• Outdated instructions: For Windows create and run ipystart.bat using three templates: ipystart_C.bat, ipystart_home.bat, ipystart_cdir.bat (remove "no-browser" option if needed). To enable double-click opening, edit and run FileAssoc.reg, edit and compile ipy.f90.

Tips and tricks

• Short list of packages useful for a computational materials scientist
• To use a package XXX without installing it, create XXX.pth in .../Lib/site-packages containing the path to the package.
• Linters for IPython: nbQA
• Maintain your own packages using pyproject.toml instead of setup.py.
• Consider marimo as Python notebooks environment.

My personal packages and notebooks

• MolMod – molecular and crystal modeling.
• MolModApp – sample scripts for geometry optimization and single point calculations in Gaussian on a remote machine using MolMod package.