discussed version: 3
- I recommend Anaconda distribution.
- Add Anaconda root and scripts folders to system PATH.
- To launch IPython use one of these methods:
Keep thus opened window running.
- To open a notebook use one of these methods:
- Periodically run
conda clean --all and then empty pkgs/.trash folder.
- Sometimes root folder (C:) is not readable by Jupyter browser. In this case start IPython from readable folder and modify ipy.f90 appropriately.
- MolMod – molecular and crystal modeling
- 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