diff --git a/phasecalculator/runners/phasexmlcreatorrunner.py b/phasecalculator/runners/phasexmlcreatorrunner.py index bcb7d3b963a1d26d5c21425494d9f679de7cc814..c6c4a5cd1085ed8e7d474ad923d72f8322f0e956 100755 --- a/phasecalculator/runners/phasexmlcreatorrunner.py +++ b/phasecalculator/runners/phasexmlcreatorrunner.py @@ -55,15 +55,20 @@ def create_phase_and_solvent_files(system_info, filestem="system", **kwargs): """ create_scratch_dir(system_info) + name_inchikey_map = kwargs.pop("name_inchikey_map", system_info.get_name_inchikey_map()) phase_file = None solvent_list = None LOGGER.info("System calcs: VLE: %s, FGIP: %s, SIM: %s", system_info.calc_vle(), system_info.calc_fgip(), system_info.calc_similarity()) if system_info.calc_vle(): - phase_file = create_phase_file(system_info, filestem + "phase", **kwargs) + phase_file = create_phase_file(system_info, filestem + "phase", + name_inchikey_map=name_inchikey_map, + **kwargs) if system_info.calc_fgip() or system_info.calc_similarity(): LOGGER.info("Creating solvents") - solvent_list = create_solvent_files(system_info, filestem + "solvent", **kwargs) + solvent_list = create_solvent_files(system_info, filestem + "solvent", + name_inchikey_map=name_inchikey_map, + **kwargs) return phase_file, solvent_list