Python get_df_struct_driftの例

コード例 #1

ファイル: slab_struct_drift_2.py プロジェクト: raulf2012/PROJ_IrOx_OER

from methods import isnotebook
isnotebook_i = isnotebook()
if isnotebook_i:
    from tqdm.notebook import tqdm
    verbose = True
else:
    from tqdm import tqdm
    verbose = False

# ### Read Data

# +
df_jobs = get_df_jobs()
df_jobs_data = get_df_jobs_data()

df_struct_drift_old = get_df_struct_drift()
df_struct_drift_old = df_struct_drift_old.set_index("pair_str", drop=False)

df_init_slabs = get_df_init_slabs()

df_atoms_sorted_ind = get_df_atoms_sorted_ind()

# + active=""
#
#

# +
# Removing *O calcs that don't have an active site
# It messes up the groupby
df_jobs_i = df_jobs[df_jobs.active_site != "NaN"]

コード例 #2

ファイル: get_octahedra_atoms.py プロジェクト: raulf2012/PROJ_IrOx_OER

    )

# ### Read Data

# +
df_jobs_anal = get_df_jobs_anal()
df_jobs_anal_i = df_jobs_anal

df_atoms_sorted_ind = get_df_atoms_sorted_ind()

df_active_sites = get_df_active_sites()

df_octa_info_prev = get_df_octa_info()
# -

df_struct_drift = get_df_struct_drift()

# +
# df_octa_info_prev[df_octa_info_prev.index.duplicated(keep=False)]

# +
# assert df_octa_info_prev.index.is_unique, "SIDFISDI"
# -

# ### Filtering down to `oer_adsorbate` jobs

# +
df_ind = df_jobs_anal.index.to_frame()
df_jobs_anal = df_jobs_anal.loc[
    df_ind[df_ind.job_type == "oer_adsorbate"].index
    ]