• Ignacio Pickering's avatar
    Don't require to specify masses for vibrational analysis (#427) · 3fdf0251
    Ignacio Pickering authored
    
    
    * Add tuple of atomic masses
    
    * Add get_atomic_masses function, to get masses from periodic table indices (znumbers)
    
    * Fix bug that prevented using ASE together with periodic_table_index
    
    * ASE has to know if the model has PTI or not
    
    * Allow for models that don't have a periodic_table_index attribute
    
    * now vibrational analysis can be computed without explicit masses if periodic_table_index=True
    
    * Add atomic masses calculator to docs
    
    * flake8
    
    * flake8
    
    * flake8
    Co-authored-by: default avatarGao, Xiang <qasdfgtyuiop@gmail.com>
    3fdf0251
api.rst 2.23 KB