final fixes for composition parsing

calphy/postprocessing.py

@@ -66,6 +66,7 @@ def gather_results(mainfolder):
     datadict['reference_phase'] = []
     datadict['error_code'] = []
     datadict['composition'] = []
+    datadict['calculation'] = []
 
     folders = next(os.walk(mainfolder))[1]
     for folder in folders:
@@ -92,6 +93,7 @@ def gather_results(mainfolder):
         datadict['pressure'].append(inp['pressure'])
         datadict['reference_phase'].append(inp['reference_phase'])
         datadict['composition'].append(None)
+        datadict['calculation'].append(folder)
 
         #check output file
         outfile = os.path.join(mainfolder, folder, 'report.yaml')
@@ -116,7 +118,9 @@ def gather_results(mainfolder):
         datadict['free_energy'].append(out['results']['free_energy'])
 
         #add normal composition
-        composition = {x:y for x,y in zip(out['input']['element'], out['input']['concentration'])}
+        el_arr = np.array(out['input']['element'].split(' ')).astype(str)
+        comp_arr = np.array(out['input']['concentration'].split(' ')).astype(float)
+        composition = {x:y for x,y in zip(el_arr, comp_arr)}
         datadict['composition'][-1] = composition
 
         if mode == 'composition_scaling':