Feature: Enable user to save initial state of trajectory #415
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Signed-off-by: Daniel Zügner <daniel.zuegner@gmail.com>
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Summary
Enables the user to write the initial state for a relaxation/ simulation into the trajectory (for step 0). This means that the trajectory file is "self-contained", i.e., contains all steps including the initial state. This is optional and the default is to not save the initial state, so the behavior will be the same as before to the user (unless explicitly passing the flag to save the initial state).
Checklist
Before a pull request can be merged, the following items must be checked: