change gui template

Aditya Wibawa Sakti 2 years ago
parent 3fc6b908b2
commit 1720218480
  1. 4
      cmmde_gui/cmmde_gui.py
  2. 11
      install.sh

@ -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_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'} 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") Name_input = pn.widgets.TextInput(name="Molecule name")
# CMMDE running button # CMMDE running button
@ -112,7 +112,7 @@ def cmmde_gui():
#### Wrap them all together ########## #### Wrap them all together ##########
return pn.template.FastListTemplate( return pn.template.MaterialTemplate(
site="CMMDE-GUI", site="CMMDE-GUI",
title="CMMDE Editor", title="CMMDE Editor",
main=[editor, terminal, terminal.subprocess.param.running,visual_btn,pn.Tabs(xyzviewer)], main=[editor, terminal, terminal.subprocess.param.running,visual_btn,pn.Tabs(xyzviewer)],

@ -1,12 +1,17 @@
# Install the requirements # Install the requirements
pip install ase pymatgen gmxscript prettytable acpype MDAnalysis 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 # Make the bashrc
## Merging the Python libraries of CMMDE ## Merging the Python libraries of CMMDE
echo "export PYTHONPATH=`pwd`/lib:$PYTHONPATH" >> ~/.bashrc echo "export PYTHONPATH=`pwd`/lib:$PYTHONPATH" >> ~/.bashrc
## Merging the CMMDE binaries to your PATH ## Merging the CMMDE binaries to your PATH
echo "export PATH=`pwd`/bin:$PATH" >> ~/.bashrc echo "export PATH=`pwd`/bin:$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 # 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 DCDFTB_COMMAND=/path/to/DCDFTBMD/bin/binary" >> ~/.bashrc
echo "export GROMACS_COMMAND=`pwd`/lib/cmmde_solution.py" >> ~/.bashrc # If you have GROMACS
echo "export DMS_COMMAND=`pwd`/lib/cmmde_solution.py" >> ~/.bashrc #echo "export GROMACS_COMMAND=`pwd`/lib/cmmde_solution.py" >> ~/.bashrc
source ~/.bashrc

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