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Update ilm.py (#154)
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Correct a comment.
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GaryLZW committed Apr 4, 2024
1 parent 7fec744 commit 4174d1e
Showing 1 changed file with 4 additions and 3 deletions.
7 changes: 4 additions & 3 deletions carmm/build/neb/ilm.py
Original file line number Diff line number Diff line change
@@ -1,13 +1,14 @@
def multiple_local_extrema(filename="last_predicted_path.traj"):
'''
This function will detect local maxima in the trajectory file of a NEB
calculation and will return False for single maximum or True for multiple
maxima.
calculation.
Parameters:
filename: str
Name of the file containing latest Minimum Energy Path, default
is "last_predicted_path.traj" as in MLNEB by CatLearn.
Return:
False for single maximum; True for multiple maxima.
'''

import numpy as np
Expand All @@ -34,7 +35,7 @@ def multiple_local_extrema(filename="last_predicted_path.traj"):
list_to_1d_array.append(e)
mep += [atoms]

# Find and identify local minima in array of energies
# Find and identify local maxima in array of energies
list_to_1d_array = np.array(list_to_1d_array)
indices = argrelextrema(list_to_1d_array, np.greater)
indices = [x for x in indices[0]]
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