• Ignacio Pickering's avatar
    Fix subtract energies (#482) · 1b58c3c7
    Ignacio Pickering authored
    * Add possibility of sorting in different order to subtract_self_energies
    
    * make species_to_indices behave the same as subtract_self_energies
    
    * Revert "make species_to_indices behave the same as subtract_self_energies"
    
    This reverts commit a415df29bd6e270f3225f0b6721b3c873aeed40e.
    
    * Fix examples
    
    * make species_to_indices behave the same whithout breaking API
    
    * Improve documentation to reflect correct usage
    
    * Fix typos in docstring
    
    * some more docstring issues
    
    * more docstring
    
    * Fix error in species_to_indices
    1b58c3c7
nnp_training.py 13.7 KB