mod gui

cmmde_gui/geom.xyz

@@ -1,38 +1,10 @@
-Al12 O18
-1.0
-4.805028 0.000000 0.000000
--2.402514 4.161276 0.000000
-0.000000 0.000000 13.116254
-Al O
-12 18
-direct
-0.000000 0.000000 0.147904 Al
-0.333333 0.666667 0.018763 Al
-0.333333 0.666667 0.314571 Al
-0.666667 0.333333 0.185429 Al
-0.666667 0.333333 0.481237 Al
-0.000000 0.000000 0.352096 Al
-0.000000 0.000000 0.647904 Al
-0.333333 0.666667 0.518763 Al
-0.333333 0.666667 0.814571 Al
-0.666667 0.333333 0.685429 Al
-0.666667 0.333333 0.981237 Al
-0.000000 0.000000 0.852096 Al
-0.306146 0.000000 0.250000 O
-0.666667 0.027187 0.083333 O
-0.000000 0.306146 0.250000 O
-0.693854 0.693854 0.250000 O
-0.972813 0.639479 0.083333 O
-0.360521 0.333333 0.083333 O
-0.972813 0.333333 0.583333 O
-0.333333 0.360521 0.416667 O
-0.666667 0.639479 0.583333 O
-0.360521 0.027187 0.583333 O
-0.639479 0.972813 0.416667 O
-0.027187 0.666667 0.416667 O
-0.639479 0.666667 0.916667 O
-0.000000 0.693854 0.750000 O
-0.333333 0.972813 0.916667 O
-0.027187 0.360521 0.916667 O
-0.306146 0.306146 0.750000 O
-0.693854 0.000000 0.750000 O
+8
+Diisi judulpun tidak masalah
+C         -1.09158        0.31253        0.00000
+C          0.40641        0.34539        0.00000
+O          0.99388        1.41528       -0.00000
+O          1.11593       -0.80223        0.00000
+H         -1.50826        1.34248        0.00000
+H         -1.45092       -0.22036        0.90489
+H         -1.45092       -0.22036       -0.90489
+H          0.67957       -1.66578        0.00000

cmmde_gui/gui.py

@@ -29,7 +29,7 @@ def cmmde_gui():
      
 
 # Terminal widget
-    TextArea= pn.widgets.TextAreaInput(value = "Computational Molecular and Material Design Environment\n Authors:\n Universitas Pertamina\n Institut Teknologi Sumatera\n Masyarakat Komputasi Indonesia\n\nSupported by:\n Konsorsium Pengembangan Sains Komputasi",
+    TextArea= pn.widgets.TextAreaInput(value = "Computational Molecular and Material Design Environment\n Authors:\n Universitas Pertamina\n Institut Teknologi Sumatera\n Masyarakat Komputasi Indonesia\n\nSupported by:\n Konsorsium Pengembangan Sains Komputasi\n",
         height = 500, disabled=True
         )
 # CMMDE software options
@@ -52,7 +52,7 @@ def cmmde_gui():
     
 
 # File input (if you don't want to draw the structure)
-    FileInput = pn.widgets.FileInput(title='Input structure',accept='.xyz, .vasp, CONTCAR, POSCAR, .pdb')
+    FileInput = pn.widgets.FileInput(title='Input structure',accept='.xyz,.vasp,.pdb')
     def fileinput(event):
         if FileInput.value is not None:
             FileInput.save("geom.xyz")
@@ -75,11 +75,13 @@ def cmmde_gui():
         
         job_list = [job[i] for i in job_btn.value] 
         jobs = ",".join(job_list)
-        if editor == JSMEEditor(value=" "):
-            geom = save(FileInput.filename)
-            
+        
+        if editor.value == "":
+            FileInput.save("geom.xyz")
+            geom = "geom.xyz"
         else:
             geom = editor.value
+            
         TextArea.value = TextArea.value + "\n" + "Mempersiapkan Struktur 3 Dimensi!"
         cmd = subprocess.run(["cmmde.py","-i","{}".format(geom),"-s","{}".format(software[software_btn.value]),"-j","{}".format(jobs),"-m","{}".format(method[method_btn.value]),"-c","{}".format(charge.value),"-mult","{}".format(mult.value)],capture_output=True,text=True)
         #terminal.subprocess.run("cmmde.py","-i{}".format(editor.value),"-s{}".format(software[software_btn.value]), "-j{}".format(jobs), "-m{}".format(method[method_btn.value]))
@@ -169,10 +171,16 @@ 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')
+
     # Generate material folder button
     materialdir_btn = pn.widgets.Button(name="Generate work directory",type="primary")
-    TextWarning = pn.widgets.StaticText()
+    
+    
     def materialgen(event):
         Folder = workdir + "/" + id_input.value + "/" + Material_input.value 
         isExist = os.path.exists(Folder)
@@ -185,9 +193,9 @@ def cmmde_gui():
 
     materialdir_btn.on_click(materialgen)
     def slab_builder(event):
-        Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value 
+        Folder = workdir + "/" + id_input.value + "/" + Material_input.value 
         os.chdir(Folder)
-        os.system("mv geom.xyz POSCAR")
+        # os.system("mv geom.xyz POSCAR")
         hkl = hkl_input.value
         size = size_input.value
         layer = layer_input.value
@@ -257,8 +265,8 @@ def cmmde_gui():
     return pn.template.MaterialTemplate(
         site="CMMDE-GUI",
         title="CMMDE Editor",
-        main=[editor, TextArea, pn.Tabs(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, 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(pn.Card(software_btn,job_btn,method_btn,pn.Row(Run_btn,Progress_btn),pn.Row(Checkcalc_btn,visual_btn),title="General calculation",collapsed=True),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)],
+        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)],
         header_background=accent, accent_base_color=accent
     )