From a108a92b43dba66a5b7286c2642444d2d466cc72 Mon Sep 17 00:00:00 2001 From: Bas van Beek Date: Wed, 11 Oct 2023 16:43:22 +0200 Subject: [PATCH] BUG: Fix the `stride` and `multiplicity` keys sneaking their way into distributed auto-generated input files --- nanoqm/workflows/distribute_jobs.py | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/nanoqm/workflows/distribute_jobs.py b/nanoqm/workflows/distribute_jobs.py index 69445e43..68df04ea 100644 --- a/nanoqm/workflows/distribute_jobs.py +++ b/nanoqm/workflows/distribute_jobs.py @@ -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)