diff --git a/cmmde_gui/cmmde_gui.py b/cmmde_gui/cmmde_gui.py index c460d7d..f49d90c 100755 --- a/cmmde_gui/cmmde_gui.py +++ b/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() \ No newline at end of file + cmmde_gui().servable() diff --git a/install.sh b/install.sh index 20c9122..08bf4d4 100644 --- a/install.sh +++ b/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