- bugfix: -o option in ancestry graph building did not work, only default value could be used. - push and pull only move the latest epoch by default
0.0.7
- This is the same as 0.0.6
0.0.6
- Change in behaviour: Wrapping can be done without unwrapping - New feature: Added precentering cordinates with a single atom before unwrapping - Updated requirements: NetworkX is no longer optional and is installed automatically
0.0.5
- BIG CHANGE: clustering will be done if at least epochs_pre_clust epochs have been run (used to be strictly more than) - bugfix: current_dir behaviour fixed when the function changed, but xtc was not reread.
0.0.4
- Command line options now use dashes instead of underscores as spaces - Changed the way multiple starting structures are handled. Now they can be given as a list in config. - Bugfix: The templates folder was not being installed properly - Clustering figures improved: title includes fval range and the chosen clusters will be shown. The changes in aic and bic are no longer plotted. - The copied configs include the default values at the end. The "prelog" part also includes the command line call. - The rng seed can be given in config - Maximum number of grompp-processes is halved and can be changed with a command line option - Added option to print version - The returned function values are checked to make sure they have a correct dimensionality