Merge branch 'main' of https://huggingface.co/spaces/alexsoleg/cartnet-demo into main

main.py

@@ -34,21 +34,15 @@ def main():
             atoms = read(filename, format="cif")
             cif = ReadCif(filename)
             cif_data = cif.first_block()
-            st.markdown(cif_data.keys())
-            st.markdown(cif_data)
-            for key in cif_data.keys():
-                if key.lower().startswith("data"):
-                    st.markdown(cif_data[key])
-            st.markdown(cif_data["_publ_section_comment"])
-            temperature = 100
-            # if "_diffrn_ambient_temperature" in cif_data.keys():
-            #     temperature = float(cif_data["_diffrn_ambient_temperature"].split("(")[0])
-            # elif "_cell_measurement_temperature" in cif_data.keys():
-            #     temperature = float(cif_data["_cell_measurement_temperature"].split("(")[0])
-            # else:
-            #     raise ValueError("Temperature not found in the CIF file. \
-            #                         Please provide a temperature in the field _diffrn_ambient_temperature o in the field _cell_measurement_temperature from the CIF file.")
-            # st.success("CIF file successfully read.")
+            
+            if "_diffrn_ambient_temperature" in cif_data.keys():
+                temperature = float(cif_data["_diffrn_ambient_temperature"].split("(")[0])
+            elif "_cell_measurement_temperature" in cif_data.keys():
+                temperature = float(cif_data["_cell_measurement_temperature"].split("(")[0])
+            else:
+                raise ValueError("Temperature not found in the CIF file. \
+                                    Please provide a temperature in the field _diffrn_ambient_temperature o in the field _cell_measurement_temperature from the CIF file.")
+            st.success("CIF file successfully read.")
 
             data = Data()
             data.x = torch.tensor(atoms.get_atomic_numbers(), dtype=torch.int32)