Let us speedrun through Density Functional Theory (DFT) calculations by making workflows and inspecting the tasks along the way. This tutorial is for new Abinit users AND experienced users wanting to master automation with AbiPy. It is intended for a 3h hands-on session, but you can skip the exercises if you already know the basics.
This tutorial can be followed through notebooks (Notebooks/*.ipynb)
and example scripts (Examples/*.py) that let you run tasks and plot results in the terminal shell.
- Setup -- Check your environment.
- From Task to Flow -- Run ground state and band structure calculations (Si).
- Building your flows -- Build convergence study flows to find calculation parameters (GaAs).
- Relaxation -- Relax atomic positions and volume to find lattice parameters (AlN).
- Phonons -- Use existing workflows to compute a phonon band structure (MgO).
- Challenges -- Explore new materials.
View the IPython notebooks.
View the tutorial on GitHub.
- The Abinit website.
- The Abipy website.
- The abipy_book.