1. Making VASP calculations including optimization of lattice constants
2. Create supercells
3. DOS calculation
4. Band structure calculation
5. Bader charges calculation

1. Point defects
2. Surfaces
3. Build arbitrary surfaces

1. Calculate migration barriers
2. Wrapper for migration barriers (beta)
3. Occupation matrix control
4. Reconstruction of surface with Monte-Carlo method
5. Migration of small polarons

1. Create deintercalated structure
2. Additional control of siman

1. Choosing k-points
2. Reading xyz files

1. Plotting DOS grids

1. Working with CEE database
2. TODO

Example of project_sets.py with sets used for calculation of cathode materials

Example of interfaces.py

• Requirements for tests
• Description format