Issue with DurrantLabFilter in parallel jobs

[Carlos Simoes]

Hi!

Every time I use the –durrantlabfilter option in parallel jobs with mpi4py I get the following error. I wonder if any one has come across with the same problem..?

Traceback (most recent call last):
File "/data/miniconda3/envs/gypsum_dl_env/lib/python3.10/runpy.py", line 196, in _run_module_as_main
return _run_code(code, main_globals, None,
File "/data/miniconda3/envs/gypsum_dl_env/lib/python3.10/runpy.py", line 86, in _run_code
exec(code, run_globals)
File "/data/miniconda3/envs/gypsum_dl_env/lib/python3.10/site-packages/mpi4py/main.py", line 7, in <module>
main()
File "/data/miniconda3/envs/gypsum_dl_env/lib/python3.10/site-packages/mpi4py/run.py", line 198, in main
run_command_line(args)
File "/data/miniconda3/envs/gypsum_dl_env/lib/python3.10/site-packages/mpi4py/run.py", line 47, in run_command_line
run_path(sys.argv[0], run_name='main')
File "/data/miniconda3/envs/gypsum_dl_env/lib/python3.10/runpy.py", line 289, in run_path
return _run_module_code(code, init_globals, run_name,
File "/data/miniconda3/envs/gypsum_dl_env/lib/python3.10/runpy.py", line 96, in _run_module_code
_run_code(code, mod_globals, init_globals,
File "/data/miniconda3/envs/gypsum_dl_env/lib/python3.10/runpy.py", line 86, in _run_code
exec(code, run_globals)
File "/data/applic/gypsum_dl/run_gypsum_dl.py", line 312, in <module>
prepare_molecules(INPUTS)
File "/data/applic/gypsum_dl/gypsum_dl/Start.py", line 152, in prepare_molecules
params["Parallelizer"] = Parallelizer(
File "/data/applic/gypsum_dl/gypsum_dl/Parallelizer.py", line 111, in init
self.parallel_obj = self.start(self.mode)
File "/data/applic/gypsum_dl/gypsum_dl/Parallelizer.py", line 231, in start
ParallelMPI_obj.start()
File "/data/applic/gypsum_dl/gypsum_dl/Parallelizer.py", line 433, in start
worker = self._worker()
File "/data/applic/gypsum_dl/gypsum_dl/Parallelizer.py", line 465, in _worker
result_chunk = [
File "/data/applic/gypsum_dl/gypsum_dl/Parallelizer.py", line 466, in <listcomp>
func(*arg)
File "/data/applic/gypsum_dl/gypsum_dl/Start.py", line 315, in execute_gypsum_dl
prepare_smiles(contnrs, params)
File "/data/applic/gypsum_dl/gypsum_dl/Steps/SMILES/PrepareSmiles.py", line 117, in prepare_smiles
durrant_lab_filters(contnrs, num_procs, job_manager, parallelizer_obj)
File "/data/applic/gypsum_dl/gypsum_dl/Steps/SMILES/DurrantLabFilter.py", line 125, in durrant_lab_filters
tmp.append(parallel_durrant_lab_filter(c, prohibited_substructs))
File "/data/applic/gypsum_dl/gypsum_dl/Steps/SMILES/DurrantLabFilter.py", line 167, in parallel_durrant_lab_filter
for mi, m in enumerate(contnr.mols):
AttributeError: 'list' object has no attribute 'mols'

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