Fix msd_layer_*.py (issue #98)
#181
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Function `msd_layer`: Use wrapped particle positions for the binning. This fixes issue #98: "[Bug]: msd_layer_*.py: Use wrapped positions for assignment of compounds to bins and unwrapped coordinates for MSD calculation" Format code, docstrings and comments.
Adopt the code to the changes of the function `scripts.dynamics.msd_layer_serial.msd_layer`.
Include the scripts `scripts.dynamics.msd_layer_serial` and `scripts.dynamics.msd_layer_parrallel` in the official MDTools documentation.
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Submit the `msd_layer*` together with all other bulk scripts (`--scritps 1`), because the issue that has prevented the `msd_layer*` scripts to work on bulk simulations has been fixed (see andthum/mdtools#181).
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Fix
msd_layer_*.py(issue #98)Related issue(s)
Resolves #98.
Type of change
Proposed changes
Function
scripts.dynamics.msd_layer_serial.msd_lay: Use wrapped coordinates to assign particles to bins.PR checklist