Exemplo n.º 1
0
# TEMP
# df_dft = df_dft.sample(n=3)

# bulk_id_i = "64cg6j9any"
# bulk_id_i = "zwvqnhbk7f"
# bulk_id_i = "8p8evt9pcg"
bulk_id_i = "b5cgvsb16w"

# df_dft = df_dft.loc[[bulk_id_i]]
# -

# # Main loop

# +
from methods import get_df_xrd
df_xrd_old = get_df_xrd()

print("Number of rows in df_xrd:", df_xrd_old.shape[0])

# +
# df_xrd_old.drop_duplicates(

# +
# assert False

# +
for i_cnt, (id_unique_i, row_i) in enumerate(df_dft.iterrows()):
    data_dict_i = dict()
    if verbose:
        print(40 * "=")
        print(str(i_cnt).zfill(3), "id_unique_i:", id_unique_i)
Exemplo n.º 2
0
# verbose = False

# bulk_id_i = "8ymh8qnl6o"
# bulk_id_i = "8p8evt9pcg"
# bulk_id_i = "8l919k6s7p"
bulk_id_i = "64cg6j9any"
# -

# # Read Data

# +
df_dft = get_df_dft()
print("df_dft.shape:", df_dft.shape[0])

from methods import get_df_xrd
df_xrd = get_df_xrd()

df_xrd = df_xrd.set_index("id_unique", drop=False)

# + active=""
#
#
#

# +
# #########################################################
row_i = df_dft.loc[bulk_id_i]
# #########################################################
atoms_i = row_i.atoms
atoms_stan_prim_i = row_i.atoms_stan_prim
# #########################################################