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BUG: Fix the stride and multiplicity keys sneaking their way into…
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… distributed auto-generated input files
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BvB93 committed Oct 11, 2023
1 parent d09ccda commit a108a92
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7 changes: 7 additions & 0 deletions nanoqm/workflows/distribute_jobs.py
Original file line number Diff line number Diff line change
Expand Up @@ -139,6 +139,13 @@ def distribute_computations(config: _data.Distribute, hamiltonians: bool = False
path_ham = f"{config.orbitals_type}_hamiltonians"
dict_input.hamiltonians_dir = join(copy_config.scratch_path, path_ham)

# Disable keys that imply the necasity of pre-processing in the newly chunked jobs
# (as that's already done in this function)
for name in ["stride", "multiplicity"]:
# Attributes set to `NotImplemented` are ignored when writing the input
if hasattr(copy_config, name):
setattr(copy_config, name, NotImplemented)

# Write input file
write_input(folder_path, copy_config)

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