add IR spectra and download features

cmmde_gui/gui.py

@@ -121,13 +121,15 @@ def cmmde_gui():
     post_software_btn = pn.widgets.Select(name="Software selections for post calculations",value='Orca',options=['Orca','GROMACS','Dcdftbmd','Quantum Espresso'])
     post_software = {'Orca':'orca','GROMACS':'gromacs','Dcdftbmd':'dcdftb','Quantum Espresso':'qe'}
     # Post CMMDE method options
-    post_method_btn = pn.widgets.Select(name="Method selections for post calculations",value='GFN2-xTB',options=['GFN2-xTB','GFN1-xTB','DFTB2','DFTB2-gammah','DFTB3','DFTB3-diag'])
-    post_method = {'GFN2-xTB':'XTB2', 'GFN1-xTB':'XTB1','DFTB2':'DFTB2','DFTB2-gammah':'DFTB2_gammah','DFTB3':'DFTB3','DFTB3-diag':'DFTB3-diag'}
+    post_method_btn = pn.widgets.Select(name="Method selections for post calculations",value='GFN2-xTB',options=['GFN2-xTB','GFN1-xTB','DFTB2','DFTB2-gammah','DFTB3','DFTB3-diag','B3LYP/def2-svp'])
+    post_method = {'GFN2-xTB':'XTB2', 'GFN1-xTB':'XTB1','DFTB2':'DFTB2','DFTB2-gammah':'DFTB2_gammah','DFTB3':'DFTB3','DFTB3-diag':'DFTB3-diag','B3LYP/def2-svp':'B3LYP def2-svp'}
     def post_calculation(event):
         # terminal.clear()
-        if post_calc[post_btn.value] == 'thermo' and post_software[post_software_btn.value] == 'orca':
         Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value 
         os.chdir(Folder)
+        if post_calc[post_btn.value] == 'thermo' and post_software[post_software_btn.value] == 'orca':
+            # Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value 
+            # os.chdir(Folder) 
             if not os.path.exists(post_calc[post_btn.value]):
                 os.makedirs(post_calc[post_btn.value])
             os.chdir(post_calc[post_btn.value])
@@ -135,8 +137,8 @@ def cmmde_gui():
             cmd = subprocess.run(["cmmdepost.py","-j","{}".format(post_calc[post_btn.value]),"-s","{}".format(post_software[post_software_btn.value])],capture_output=True,text=True)
             TextArea.value = TextArea.value + "\n" + cmd.stdout
         elif post_calc[post_btn.value] == 'ir' and post_software[post_software_btn.value] == 'orca':
-            Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value 
-            os.chdir(Folder) 
+            # Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value 
+            # os.chdir(Folder) 
             if not os.path.exists(post_calc[post_btn.value]):
                 os.makedirs(post_calc[post_btn.value])
             os.chdir(post_calc[post_btn.value])
@@ -145,11 +147,13 @@ def cmmde_gui():
             TextArea.value = TextArea.value + "\n" + "Plot spektrum IR berhasil dilakukan"
             # terminal.subprocess.run("cmmdepost.py","-j{}".format(post_calc[post_btn.value]),"-s{}".format(post_software[post_software_btn.value]))
         elif post_calc[post_btn.value] == 'opt' and post_software[post_software_btn.value] == 'orca':
+            # Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value 
+            # os.chdir(Folder)
             cmd = subprocess.run(["cmmdepost.py","-j","{}".format(post_calc[post_btn.value]),"-s","{}".format(post_software[post_software_btn.value]),"-m","{}".format(post_method[post_method_btn.value])],capture_output=True,text=True)
             TextArea.value = TextArea.value + "\n" + cmd.stdout  
         else:
-            Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value 
-            os.chdir(Folder) 
+            # Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value 
+            # os.chdir(Folder) 
             os.makedirs(post_calc[post_btn.value])
             os.chdir(post_calc[post_btn.value])
             cmd = subprocess.run(["cmmde.py","-i","{}".format("../cmmd.xyz"),"-s","{}".format(post_software[post_software_btn.value]),"-j","{}".format(post_calc[post_btn.value]),"-m","{}".format(post_method[post_method_btn.value])],capture_output=True,text=True)