mod cmmdepost Orca

bin/cmmdepost.py

@@ -111,9 +111,9 @@ if opt.job == 'opt' and opt.software == 'orca':
                 if "Current gradient" in line:
                     arr = line.split()
                     Gradient.append(float(arr[4]))
-                if "TOTAL ENERGY" in line:
+                if "FINAL SINGLE POINT ENERGY" in line:
                     arr = line.split()
-                    TotalEnergy.append(float(arr[3]))
+                    TotalEnergy.append(float(arr[4]))
         Optstep = range(0,len(Energy))
         print("Total energi elektronik = {} Hartree = {} kJ/mol".format(TotalEnergy[-1],TotalEnergy[-1]*Ha2kj))
         if method != "XTB1" and method != "xtb1" and method != "XTB2" and method != "xtb2" and method != "XTB" and method != "xtb":

cmmde_gui/gui.py

@@ -163,7 +163,7 @@ def cmmde_gui():
 # # Download Button
     download_xyz = pn.widgets.FileDownload(file="cmmd.xyz",filename="cmmd.xyz")
     download_slab = pn.widgets.FileDownload(file="slab.vasp",filename="slab.vasp")
-
+    download_spectrum = pn.widgets.FileDownload(file="IR.pdf",filename="IR.pdf")
 
 # Slab Builder
     hkl_input = pn.widgets.TextInput(name="Miller index (hkl)",placeholder="Example: 100")
@@ -292,7 +292,7 @@ def cmmde_gui():
         site="CMMDE-GUI",
         title="CMMDE Editor",
         main=[TextArea, editor, xyzviewer],
-        sidebar=[pn.Card(id_input,title="User Information",collapsed=True),pn.Card(Molecule_input,charge,mult,checkdir_btn,TextWarning,pn.Card(FileInput,title="Upload molecule",collapsed=True),title="Molecule Information",collapsed=True),pn.Card(Material_input, materialdir_btn,TextWarning, pn.Card(Material_upload,title="Unit cell",collapsed=True),hkl_input,size_input,layer_input,pn.Row(slabbuilder_btn,visual_btn),pn.Row(download_xyz,download_slab),title="Surface Builder",collapsed=True),pn.Card(software_btn,job_btn,method_btn,pn.Row(Run_btn,Progress_btn),pn.Row(Checkcalc_btn,visual_btn),title="Main Calculation",collapsed=True),pn.Card(post_software_btn,post_btn,post_method_btn,pn.Row(runpost_btn,Progress_btn),pn.Row(Checkcalc_btn,visual_btn),title="Post-Calculation",collapsed=True)],
+        sidebar=[pn.Card(id_input,title="User Information",collapsed=True),pn.Card(Molecule_input,charge,mult,checkdir_btn,TextWarning,pn.Card(FileInput,title="Upload molecule",collapsed=True),title="Molecule Information",collapsed=True),pn.Card(Material_input, materialdir_btn,TextWarning, pn.Card(Material_upload,title="Unit cell",collapsed=True),hkl_input,size_input,layer_input,pn.Row(slabbuilder_btn,visual_btn),pn.Row(download_xyz,download_slab),title="Surface Builder",collapsed=True),pn.Card(software_btn,job_btn,method_btn,pn.Row(Run_btn,Progress_btn),pn.Row(Checkcalc_btn,visual_btn),download_xyz,title="Main Calculation",collapsed=True),pn.Card(post_software_btn,post_btn,post_method_btn,pn.Row(runpost_btn,Progress_btn),pn.Row(Checkcalc_btn,visual_btn),download_spectrum,title="Post-Calculation",collapsed=True)],
         header_background=accent, accent_base_color=accent
     )