mod gui

cmmde_gui/gui.py

@@ -53,10 +53,10 @@ def cmmde_gui():
 
 # File input (if you don't want to draw the structure)
     FileInput = pn.widgets.FileInput(title='Input structure',accept='.xyz,.vasp,.pdb')
-    def fileinput(event):
-        if FileInput.value is not None:
-            FileInput.save("geom.xyz")
-    FileInput.param.watch(fileinput,'value')
+    # def fileinput(event):
+    #     if FileInput.value is not None:
+    #         FileInput.save("geom.xyz")
+    # FileInput.param.watch(fileinput,'value')
 
 # CMMDE running button
     Run_btn = pn.widgets.Button(name="Run CMMDE!",button_type='primary')
@@ -77,8 +77,8 @@ def cmmde_gui():
         jobs = ",".join(job_list)
         
         if editor.value == "":
-            FileInput.save("geom.xyz")
-            geom = "geom.xyz"
+            FileInput.save(FileInput.filename)
+            geom = FileInput.filename
         else:
             geom = editor.value
             
@@ -171,11 +171,12 @@ def cmmde_gui():
     layer_input = pn.widgets.TextInput(name="Layer",placeholder="Example: 2")
     slabbuilder_btn = pn.widgets.Button(name="Build it!",button_type="primary")
     Material_input = pn.widgets.TextInput(name="Material name")
+    
     Material_upload = pn.widgets.FileInput(title='Input structure')
-    def materialinput(event):
-        if Material_upload.value is not None:
-            Material_upload.save("POSCAR")
-    Material_upload.param.watch(materialinput,'value')
+    # def materialinput(event):
+    #     if Material_upload.value is not None:
+    #         Material_upload.save("POSCAR")
+    # Material_upload.param.watch(materialinput,'value')
 
     # Generate material folder button
     materialdir_btn = pn.widgets.Button(name="Generate work directory",type="primary")
@@ -192,9 +193,11 @@ def cmmde_gui():
             TextWarning.value = "Successfully create the directory!"
 
     materialdir_btn.on_click(materialgen)
+    
     def slab_builder(event):
         Folder = workdir + "/" + id_input.value + "/" + Material_input.value 
         os.chdir(Folder)
+        Material_upload.save("POSCAR")
         # os.system("mv geom.xyz POSCAR")
         hkl = hkl_input.value
         size = size_input.value
@@ -214,11 +217,30 @@ def cmmde_gui():
         # xyzviewer.object = xyzview
     slabbuilder_btn.on_click(slab_builder)
 # Solution Builder
-    # fileinput_solute = pn.widgets.FileInput(accept=".xyz",multiple=True)
-    # fileinput_solvent = pn.widgets.FileInput(accept=".xyz")
-    # def SolutionBuilder(event):
-    #     solute = fileinput_solute.value
-    #     solvent = fileinput_solute.value
+    filename_solute = pn.widgets.TextInput(title="Solute name")
+    filename_solvent = pn.widgets.TextInput(title="Solvent name")
+    solute_upload = pn.widgets.FileInput(accept=".xyz",multiple=True)
+    solvent_upload = pn.widgets.FileInput(accept=".xyz")
+    def SolutionBuilder(event):
+        solute = filename_solute.value.split(",")
+        for i in solute:
+            solute_folder = workdir + "/" + id_input.value + "/" + "{}".format(i)
+            os.makedirs(i)
+            os.chdir(i)
+            solute_upload.save(solute_upload.filename)
+        solvent = filename_solvent.value
+        solvent_folder = workdir + "/" + id_input.value + "/" + solvent
+
+        
+        
+        os.chdir("../{}".format(solvent_folder))
+        solvent_upload.save(solvent_upload.filename)
+        os.chdir("../")
+        cmd = subprocess.run(["cmmde.py","-s","gromacs","-mt","{}".format(solute_folder)])
+
+        solvent = filename_solvent.value
+        solvent_upload.save(solvent_upload.filename)
+
 
 
 
@@ -229,7 +251,10 @@ def cmmde_gui():
     def visualize(event):
         xyzview = py3Dmol.view()
         
-        Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value 
+        if Material_input.value == "":
+            Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value 
+        else:
+            Folder = workdir + "/" + id_input.value + "/" + Material_input.value
         os.chdir(Folder)
         with open('cmmd.xyz','r') as f:
             xyz = f.read()
@@ -266,7 +291,7 @@ 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(FileInput,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),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)],
         header_background=accent, accent_base_color=accent
     )