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Tag debug (#425)
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* change numpy int to python int
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jaclark5 authored Jan 21, 2025
1 parent edbb769 commit 65ec2bc
Showing 1 changed file with 4 additions and 1 deletion.
5 changes: 4 additions & 1 deletion management/lifecycle.py
Original file line number Diff line number Diff line change
Expand Up @@ -97,10 +97,13 @@ def partition_records(
masses.append(sum(mol.masses))
qca_ids.append(rec.id)

# TODO: Change so that numpy ints aren't used in the first place
# For some reason QCPortal has an issue with numpy ints and we
# must use python ints
qca_ids = np.array(qca_ids)
bin_indices = np.digitize(masses, bins)
return {
i: qca_ids[np.where(bin_indices == i)]
i: [int(x) for x in qca_ids[np.where(bin_indices == i)]]
for i in range(len(bins) + 1)
}

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