You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Fixes to NaN issue and Formula in mp_energies -- avoids duplication of
df_mp=pd.read_csv(DataFiles.mp_energies.path, na_filter=False)
# TODO get the real formula from the Composition rather than rename.df_mp=df_mp.rename(columns={"formula_pretty": Key.formula, "nsites": Key.n_sites})
df_mp.loc[
df_mp[Key.mat_id].isin(["mp-1080032", "mp-1179882", "mp-1009221"]), Key.formula
] ="NaN"assertlen(df_mp[df_mp[Key.formula].isna() | (df_mp[Key.formula] =="")]) ==0df_mp=df_mp.set_index(Key.mat_id)
replace "wyckoff" and "iso_wyckoff" column names with updated names "protostructure" and "prototype"
Add magmoms to DataFiles.mp_trj_extxyz.path as seemingly missing for MPTrj EDA. they can be grabbed from the results dict (see Restore MPTrj EDA to working order #130)
This is just running list to be actioned at some point in the future
The text was updated successfully, but these errors were encountered:
Changes to make:
Formula
in mp_energies -- avoids duplication ofAdd magmoms tothey can be grabbed from the results dict (see Restore MPTrj EDA to working order #130)DataFiles.mp_trj_extxyz.path
as seemingly missing for MPTrj EDA.This is just running list to be actioned at some point in the future
The text was updated successfully, but these errors were encountered: