update to phasexmlcreatorrunner to get the name inchikey map from the system.

This is fed through subsequent kwargs in called functions to a call of multicomponentassembler from phasexmlcreator. This allows the use of custom solvents, and should resolve issue #12.

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