Input variables that have to be changed
Some calculations modify the input. E.g. when atom positions are relaxed or when in noco calculations the alpha and beta angles are relaxed. We should find a common way to deal with these input modifications that does not erase the original input.
Two ideas that come in mind are
- A modification section in the inp.xml file in which certain parameters can be modified.
- A single modification file additional to inp.xml that keeps track of modifications.
Are there any other ideas?