mod README

README.md

@@ -47,15 +47,22 @@ Informasi lebih lanjut: cmmde@mki.or.id
 ## Installation
 1. Cloning the repository:
 ```bash
-git clone https://git.mki.or.id/coredev/CMMDE
+git clone https://git.mki.or.id/coredev/cmmde
 ```
 2. Change directory to CMMDE:
 ```bash
-cd CMMDE
+cd cmmde
 ```
 3. Install the code:
 ```bash
 chmod +x install.sh
 ./install.sh
 ```
-
+4. Jika ditemukan _error_:
+```bash
+FileNotFoundError: [Errno 2] No such file or directory: '/usr/bin/pip3.9'
+```
+Lakukan: 
+```bash
+ln -s /usr/bin/pip /usr/bin/pip3.9
+```

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\n",
+    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",
         height = 500, disabled=True
         )
 # CMMDE software options
@@ -258,7 +258,7 @@ def cmmde_gui():
         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)],
+        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)],
         header_background=accent, accent_base_color=accent
     )    
 

install.sh

@@ -10,6 +10,7 @@ echo "export PYTHONPATH=`pwd`/lib:$PYTHONPATH" >> ~/.bashrc
 ## Merging the CMMDE binaries to your PATH
 echo "export PATH=`pwd`/bin:$PATH" >> ~/.bashrc
 echo "export ORCA_COMMAND=/opt/orca/orca" >> ~/.bashrc
+echo "export XTB_COMMAND=/usr/local/bin/xtb" >> ~/.bashrc
 # PATH to DCDFTBMD program, please refer the README.md to register the program at Nakai Lab of Waseda University
 #echo "export DCDFTB_COMMAND=/path/to/DCDFTBMD/bin/binary" >> ~/.bashrc
 # If you have GROMACS