Documentation#
Here we give an overview of the features of FHI-vibes
and document the basic usage principles.
In particular, you will find
- Units
- Input files
- Output files
- Calculator setup
- Tasks and workflows, i.e.,
- and High-Throughput workflows.
Detailed introductions into specific tasks can be found in the Tutorial.
Design Philosophy#
The general design principles are
- calculations should be defined with human-readable input files,
- a calculation should produce a self-contained output file that includes metadata describing the calculation, as well as the calculated results.
- Output files should be easy to parse by a computer.