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yaml files which have a missing colons or otherwise falsely formatted throw the following error:

Error: Could not read input File 'histograms.yaml'.

As I understood it at first, it implied the file didn't exist in the working directory, however, it refers to errors in the existing file. Perhaps an error message such as "formatting error in input file "histograms.yaml" would be useful. Especially for users not familiar with the yaml input format this could be more helpful.

using the autodetect flag

workers: -1

assumes there are no gpus on the cluster whereas two are available. When setting the number of cores explicitly this works fine and there is a significant performance improvement between using 0,1,2 GPUs

Currently when running capriqorn histo on the cluster no information is written to the log file until the end of the run.
Related to #1 it would be good to print benachmarking information to the log file. An estimate as to how long individual runs might last so their walltime can be adjusted accordingly.

Currently, as far as I am aware there is no possibility to restart histogram calculations if they haven't completed. With large trajectories and system sizes it has often happended to me that the walltime was insufficient to complete my runs. Then, nothing was written to the h5
It would be useful if one could set a step size after which the histogram.h5 file is written similar to restarts in md simulations

it would be nice if one could set r_max to be half the minimal box size of a trajectory automatically with some keyword.

r_max: half