# 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=/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
# If you have GROMACS
#echo "export GROMACS_COMMAND=`pwd`/lib/cmmde_solution.py" >> ~/.bashrc
source ~/.bashrc