ASE-Tutorials
Examples of using the Atomic Simulation Environment for making research easier. See their installation guide. Installation on OS X should now be as simple as:
brew install pygtk
pip install python-ase
spacegroup
Requires spglib to be installed.
pip install spglib
To run:
get_spg.py -f CONTCAR.zincblende
convert-structures
convert_structure.py -f 958456.cif
compare-structures
compare_structures.py
ase-db (database)
ipython notebook ase-db.ipynb
LAMMPS-forcefield
ipython notebook ForceFields.ipynb
VASP-bandstructures
ipython notebook SiBandsASE.ipynb