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remove timing
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mjohnson541 committed Oct 14, 2024
1 parent 6b518b2 commit 7a3bd55
Showing 1 changed file with 0 additions and 7 deletions.
7 changes: 0 additions & 7 deletions pynta/coveragedependence.py
Original file line number Diff line number Diff line change
Expand Up @@ -2046,8 +2046,6 @@ def get_configs_for_calculation(configs_of_concern_by_admol,computed_configs,tre


concern_groups = list(group_to_occurence.keys()) #selected ordering

logging.info("found {} total configurations of concern".format(len(configs_of_concern)))

group_to_weight = np.array([group_to_occurence[g]*tree_regressor.nodes[g].rule.uncertainty for g in concern_groups])

Expand All @@ -2058,8 +2056,6 @@ def get_configs_for_calculation(configs_of_concern_by_admol,computed_configs,tre

config_to_group_fract[config] = config_group_unc/config_group_unc.sum()

logging.info("identifying new configurations to calculate")
start = time.time()
configs_for_calculation = []
group_fract_for_calculation = []
maxval = 0.0
Expand Down Expand Up @@ -2104,9 +2100,6 @@ def get_configs_for_calculation(configs_of_concern_by_admol,computed_configs,tre
else:
raise ValueError

end = time.time()
logging.info("identified configs to calculate in {} sec".format(end-start))

return configs_for_calculation,config_for_calculation_to_admol

def mol_to_atoms(admol,slab,sites,metal,partial_atoms=None,partial_admol=None):
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