- I recommend Anaconda distribution.
- Add Anaconda root and scripts folders to system PATH.
- To launch IPython use one of these methods:
Keep Jupyter running.
- To open a notebook use one of these methods:
- 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.
- To update Anaconda see these instructions, i.e. in Anaconda Prompt run:
conda update conda
conda update anaconda
conda update -n nameofenvironment --all
- MolMod – molecular and crystal modeling (you can download it also here)
- Siman by Dmitry Aksenov – supports calculations in VASP and Abinit
- 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
- Package installation from terminal:
conda install --channel matsci pymatgen
- Linters: nbQA