Update the AutoPas Interface
- Dominant language
- C++
- Stars
- 52
- Forks
- 17
- PR merge metrics
- No merged PRs in 30d
Description
The AutoPas Interface has been kept relatively slim, where the main interface consists of:
- Setting configuration options
- iterating over particles (including regions)
- Adding/Deleting particles
- `updateContainer()`
- `computeInteractions()`
This interface is sufficient for a classic MD-simulation.
However, with new projects and ideas (3-body, energy, multisite...), it will become increasingly difficult to keep control of everything.
Especially for handling multiple functors per timestep, it will be beneficial to have a separate `incrementIteration()` method. (see also #919)
Before implementing breaking changes to the interface, we should think about this in a broader way to make the interface more flexible and extendible
**Initial Ideas**
- Add `increment()` method
- Add *discouraged* random particle access
- Individually specify whether a call to `computeInteractions()` should be part of tuning.
- Make autopas loggers configurable / callable from outside
- get more information on the current state of the container, e.g. state of neighborlists
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