Below you can find a tutorial giving some basic information on how Python is used to set up calculations.
For more information, the examples is at the moment the best source of information.
- Tutorial 1:
- Introduction to running the dacapo total energy code using the Python scripting language.
These exercises are used in the course Electronic structure methods in materials physics, chemistry and biology. For comments and questions, email jensj.
- Exercise 1: Getting started with Dacapo
- Exercise 2: Aluminum surfaces and adsorbates
- Exercise 3: Spin polarized calculations
- Exercise 4: Analysis tools for surfaces and solids
- Exercise 5: Nudged Elastic Band calculations
Solutions are also available.
Notes for 2006.