def get_systems_to_run_bare_and_oh():
"""
Takes df_jobs_anal and filter to:
* only *O slabs
* slabs that have 'NaN' in the active site (not *O that are run from *OH, which have an active site value)
* Only completed slabs
* Only the first att_num, so that you don't start new sets of *OH and bare jobs from rerun *O jobs
"""
#| - get_systems_to_run_bare_and_oh
df_jobs_anal = get_df_jobs_anal()
df_jobs_anal_i = df_jobs_anal
var = "o"
df_jobs_anal_i = df_jobs_anal_i.query('ads == @var')
var = "NaN"
df_jobs_anal_i = df_jobs_anal_i.query('active_site == @var')
df_jobs_anal_i = df_jobs_anal_i[df_jobs_anal_i.job_completely_done == True]
# #########################################################
indices_to_remove = []
# #########################################################
group_cols = [
"compenv",
"slab_id",
"ads",
]
grouped = df_jobs_anal_i.groupby(group_cols)
for name, group in grouped:
num_rows = group.shape[0]
if num_rows > 1:
# print(name)
# print("")
# # print(num_rows)
# print("COMBAK CHECK THIS")
# print("This was made when there was only 1 *O calc, make sure it's not creating new *OH jobs after running more *O calcs")
group_index = group.index.to_frame()
group_index_i = group_index[group_index.att_num != 1]
indices_to_remove.extend(group_index_i.index.tolist())
df_jobs_anal_i = df_jobs_anal_i.drop(index=indices_to_remove)
indices_out = df_jobs_anal_i.index.tolist()
return (indices_out)
# +
# #########################################################
df_jobs = get_df_jobs()
# #########################################################
df_slab = get_df_slab()
# #########################################################
df_jobs_paths = get_df_jobs_paths()
# #########################################################
df_jobs_data = get_df_jobs_data()
# #########################################################
df_jobs_anal = get_df_jobs_anal()
df_jobs_anal_completed = df_jobs_anal[df_jobs_anal.job_completely_done == True]
# #########################################################
df_init_slabs = get_df_init_slabs()
# -
# # Removing rows that don't have the necessary files present locally
#
# Might need to download them with rclone
indices_tmp = [
('sherlock', 'ripirefu_15', 'bare', 62.0, 1),
('sherlock', 'ripirefu_15', 'bare', 66.0, 1),
('sherlock', 'ripirefu_15', 'bare', 67.0, 1),
('sherlock', 'ripirefu_15', 'oh', 49.0, 0),