Merge pull request #39 from llegregam/Dev

Dev

ms_reader/__init__.py

@@ -1 +1 @@
-__version__ = "1.4.1"
+__version__ = "1.4.2"

ms_reader/app.py

@@ -200,10 +200,17 @@ def convert_df(df):
         submit_pca_out = st.form_submit_button("Export stat output for PCA")
 
     if reader.calib_data is not None:
-        reader.handle_calibration()
-
+        try:
+            reader.handle_calibration()
+        except Exception as e:
+            st.error("There was an error while handling the calibration data")
+            raise
     if report_box:
-        reader.generate_report(metabolites_to_drop)
+        try:
+            reader.generate_report(metabolites_to_drop)
+        except Exception as e:
+            st.error("There was an error while generating the report")
+            raise
         if preview:
             with st.expander("Show report"):
                 st.dataframe(reader.calrep)

ms_reader/extract.py

@@ -921,7 +921,7 @@ def _output_log(self, destination):
     def export_stat_output(self, path, pca=False):
 
         dest = Path(path)
-        dest = dest / "output_for_graphstat.tsv"
+        dest = dest / "output_for_graphstat.tsv" if not pca else dest / "ouptput_for_graphstat_PCA.tsv"
         stat_out = self._build_stat_output(pca)
         stat_out.to_csv(str(dest), sep="\t", index=False, encoding='utf-8-sig')
         self._output_log(path)