Hub
So, I retried to build a conda package from the command line but now it fails... (either on the master or this PR branch) : see this gist: https://gist.github.com/HubLot/18da1e2063001a1a51c73916ab4adff7 It...
I can manage the integration of the k-means into PBxplore (and documentation). But before that, I have to know if the k-means implementation is correct and finished.
Great work @HanatoK! I don't have the Colvars knowledge to review all the changes but I noticed there is no changes for GROMACS related files. I guess this is mostly...