Benjamin Morgan
Benjamin Morgan
Thanks for the suggestion. Can you provide an example of the modified PROCAR format you would like to parse?
Is this also still true for pymatgen? 🤔
`time_step` and `step_skip` are good names IMO. They both mean what they say. And they have the advantage of being the same as in `pymatgen`.
1. timestep meaning time per integration step is standard MD terminology. 2. step skip (number of steps skipped per output frame) seems clear. Maybe we are rediscovering why pymatgen splits...
I would argue for keeping these separate, but potentially renaming `step_skip`. If you run a MD simulation, these are separate inputs with different units. As a user, I always think...
Returning to this … an additional comment would be that it is not uncommon to have datasets where the MD timestep is consistent, but the output frequency changes (maybe you...
In my opinion, requiring `scipp` makes usage more complicated, and only users who already understand the difference between MD timestep and write frequency will understand what this is doing.
And forcing units is aligned with the general principle for scientific code that you want your code to be explicit rather than implicit.