Merge pull request #8 from uclchem/patch/quantum_levels_to_df

Patch/quantum levels to df

src/spectralradex/radex/__init__.py

@@ -29,11 +29,8 @@ def run(parameters, output_file=None):
     success,nlines, qup, qlow, output = from_dict(parameters)
     if success==1:
         output = DataFrame(columns=columns, data=output[:, :nlines].T)
-        output["QN Upper"] = qup.reshape(-1, 6).view('S6')[:nlines]
-        output["QN Lower"] = qlow.reshape(-1, 6).view('S6')[:nlines]
-        output["Qup"] = output["QN Upper"].map(lambda x: x.decode('UTF-8')).str.strip()
-        output["Qlow"] = output["QN Lower"].map(lambda x: x.decode('UTF-8')).str.strip()
-        output=output.drop(["QN Upper","QN Lower"],axis=1)
+        output["Qup"] = [q.decode("UTF-8").strip() for q in qup][:nlines]
+        output["Qlow"] = [q.decode("UTF-8").strip() for q in qlow][:nlines]
         output=output[output["freq"]>parameters["fmin"]]
         output=output[output["freq"]<parameters["fmax"]]
 
@@ -337,4 +334,4 @@ def format_run_for_grid(line_count, parameters, target_value, columns,grid_varia
         transition_value = radex_output.iloc[:line_count][target_value].to_list()
     else:
         transition_value=[np.nan]*line_count
-    return DataFrame([[parameters[x] for x in grid_variables] + transition_value], columns=columns)
+    return DataFrame([[parameters[x] for x in grid_variables] + transition_value], columns=columns)

src/spectralradex/version.py

@@ -1 +1 @@
-__version__='1.1.4'
+__version__='1.1.5'