change gui template

cmmde_gui/cmmde_gui.py

@@ -45,7 +45,7 @@ def cmmde_gui():
     method_btn = pn.widgets.MultiChoice(name="Method selections",value=['GFN2-xTB'],options=['GFN2-xTB','GFN1-xTB','DFTB2','DFTB2-gammah','DFTB3','DFTB3-diag'])
     method = {'GFN2-xTB':'XTB2', 'GFN1-xTB':'XTB1','DFTB2':'DFTB2','DFTB2-gammah':'DFTB2_gammah','DFTB3':'DFTB3','DFTB3-diag':'DFTB3-diag'}
 
-# Name your molecule/material
+# Name your molecule/Materialmaterial
     Name_input = pn.widgets.TextInput(name="Molecule name")
 
 # CMMDE running button
@@ -112,7 +112,7 @@ def cmmde_gui():
     
        
 #### Wrap them all together ##########       
-    return pn.template.FastListTemplate(
+    return pn.template.MaterialTemplate(
         site="CMMDE-GUI",
         title="CMMDE Editor",
         main=[editor, terminal, terminal.subprocess.param.running,visual_btn,pn.Tabs(xyzviewer)],
@@ -122,4 +122,4 @@ def cmmde_gui():
 
 
 if __name__.startswith("bokeh"):
-    cmmde_gui().servable()
+    cmmde_gui().servable()

install.sh

@@ -1,12 +1,17 @@
 # Install the requirements
 pip install ase pymatgen gmxscript prettytable acpype MDAnalysis
+sudo apt install -y cmake 
+sudo apt install -y libblas-dev
+sudo apt install -y libarpack2-dev
+sudo apt install -y openbabel  
 # Make the bashrc
 ## Merging the Python libraries of CMMDE
 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=/home/adit/opt/orca/orca" >> ~/.bashrc
+echo "export ORCA_COMMAND=/opt/orca/orca" >> ~/.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
-echo "export GROMACS_COMMAND=`pwd`/lib/cmmde_solution.py" >> ~/.bashrc
-echo "export DMS_COMMAND=`pwd`/lib/cmmde_solution.py" >> ~/.bashrc
+# If you have GROMACS
+#echo "export GROMACS_COMMAND=`pwd`/lib/cmmde_solution.py" >> ~/.bashrc
+source ~/.bashrc