Hello everybody,
Having a pandas.Series
of pymatgen Structure
Objects, I was wondering if there’s a specific way to return the related compositions out of Structures, eventually in a separated ‘formula’ column of the dataframe.
Many thanks,
Federico
Hi @Federico_Ottomano , the best way is to retrieve the .composition
or composition.reduced_formula
attribute of the Strucutre
object. If your structures are in a pandas DataFrame
, you could write a simple function to do this an then use pandas apply
, e.g.
def get_comp(row):
return row["structure"].composition.reduced_formula
df["new_column"] = df.apply(get_comp, axis=1)
This assumes your DataFrame
is called df
and the Structure
are stored in a column named “structure”. (there may be small mistakes in the above; I suggest cross-checking the syntax in the pandas docs)
Hope this helps.
1 Like
Many thanks! It actually was that simple…^^
Best regards,
Federico