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Fix NumPy version issue #249

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Merged
avcopan merged 1 commit into from
Mar 6, 2026
Merged

Fix NumPy version issue #249

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9 changes: 7 additions & 2 deletions src/mess_io/reader/ped.py
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Original file line number Diff line number Diff line change
Expand Up @@ -12,6 +12,11 @@
from ioformat import remove_comment_lines
from mess_io.reader._label import name_label_dct
from automol.util.dict_ import invert
# AVC: Backward compatibility for numpy < 2.0, where the function is called `trapz`
try:
from numpy import trapezoid
except ImportError:
from numpy import trapz as trapezoid


def ped_names(input_str):
Expand Down Expand Up @@ -87,7 +92,7 @@ def prob_en_single(probability, energy, del_neg = False):

# prob_en = prob_en[prob_en > 0]
if del_neg:
if np.trapz(prob_en.values, x=prob_en.index) < 0:
if trapezoid(prob_en.values, x=prob_en.index) < 0:
# I don't know how to treat negative probabilities
# alternative: set the absolute value? or do nothing
prob_en *= 0
Expand All @@ -113,7 +118,7 @@ def prob_en_single(probability, energy, del_neg = False):
# prob_en = prob_en[prob_en[prob_en < 0].index[-1]+1:]
# print(prob_en, '\n')
# integrate with trapz
prob_en /= abs(np.trapz(prob_en.values, x=prob_en.index))
prob_en /= abs(trapezoid(prob_en.values, x=prob_en.index))

# if issues : keep only max value like dirac delta
if any(np.isnan(prob_en.values)) or any(np.isinf(prob_en.values)):
Expand Down
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