In the new parallel GromosXX RE-EDS code, the format of the repdat output file changed slightly. When a new repdat is parsed with the pygromos file parser, I get the following error message:
Traceback (most recent call last):
File "job_analysis.py", line 76, in <module>
do_Reeds_analysis(in_folder=in_folder, out_folder=out_folder, gromos_path=gromos_path, topology=topology, in_ene_ana_lib=in_ene_ana_lib, in_imd=in_imd, optimized_eds_state_folder=optimized_eds_state_folder, state_undersampling_occurrence_potential_threshold=state_undersampling_occurrence_potential_threshold, state_physical_occurrence_potential_threshold=state_physical_occurrence_potential_threshold, undersampling_frac_thresh=undersampling_frac_thresh, grom_file_prefix=grom_file_prefix, title_prefix=title_prefix, n_processors=n_processors, verbose=verbose, control_dict=control_dict, )
File "/cluster/work/igc/wsalome/code/reeds/reeds/function_libs/pipeline/worker_scripts/analysis_workers/RE_EDS_general_analysis.py", line 303, in do_Reeds_analysis
boundary_conditions=boundary_conditions)
File "/cluster/work/igc/wsalome/code/reeds/reeds/function_libs/file_management/file_management.py", line 1266, in reeds_project_concatenation
repdat_file_paths=repdat_file_paths, verbose=verbose)
File "/cluster/work/igc/wsalome/code/reeds/reeds/function_libs/file_management/file_management.py", line 208, in thread_worker_concat_repdat
repdat_file = repdat.Repdat(repdat_file_paths.pop(0)) # repdat Class
File "/cluster/work/igc/wsalome/code/reeds/reeds/submodules/pygromos/pygromos/files/repdat.py", line 48, in __init__
system, data = parser.read_repdat(input_path, Vj_header=True)
File "/cluster/work/igc/wsalome/code/reeds/reeds/submodules/pygromos/pygromos/files/_basics/parser.py", line 608, in read_repdat
df = df.astype({'ID': 'int32', 'partner': 'int32', 'run': 'int32','s': 'int32'})
File "/cluster/work/igc/wsalome/anaconda3/envs/py37/lib/python3.7/site-packages/pandas/core/generic.py", line 5526, in astype
"Only a column name can be used for the "
KeyError: 'Only a column name can be used for the key in a dtype mappings argument.'