F L P S   www ver:3

Installation

• I recommend Anaconda distribution.
• Add Anaconda root and scripts folders to system PATH.
• To launch IPython use one of these methods:
  • 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).
  • Use Anaconda Launcher.
  • Run jupyter notebook from command line.
  Keep Jupyter running.
• To open a notebook use one of these methods:
  • Open a browser at localhost:8888/tree and locate your notebook there.
  • To enable double-click opening, edit and run FileAssoc.reg, edit and compile ipy.f90.
• Periodically run conda clean --all
• Sometimes root folder (C:) is not readable by Jupyter browser. In this case start IPython from readable folder and modify ipy.f90 appropriately.
• Add conda-forge channel
• To update Anaconda see these instructions, i.e. in Anaconda Prompt run:
  • conda update conda
  • conda update anaconda
  • conda update -n nameofenvironment --all

Packages

• MolMod – molecular and crystal modeling (you can download it also here)
• Siman by Dmitry Aksenov – supports calculations in VASP and Abinit

Notebooks

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

Tips and tricks

• To use a package XXX without installing it, create XXX.pth file with path to that package in Anaconda3/Lib/site-packages folder
• Package installation from terminal: conda install --channel matsci pymatgen
• Linters: nbQA