A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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# Install the requirements
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pip install ase pymatgen gmxscript prettytable acpype MDAnalysis
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sudo apt install -y cmake
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sudo apt install -y libblas-dev
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sudo apt install -y libarpack2-dev
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sudo apt install -y openbabel
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# Make the bashrc
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## Merging the Python libraries of CMMDE
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echo "export PYTHONPATH=`pwd`/lib:$PYTHONPATH" >> ~/.bashrc
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## Merging the CMMDE binaries to your PATH
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echo "export PATH=`pwd`/bin:$PATH" >> ~/.bashrc
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echo "export ORCA_COMMAND=/opt/orca/orca" >> ~/.bashrc
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# PATH to DCDFTBMD program, please refer the README.md to register the program at Nakai Lab of Waseda University
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#echo "export DCDFTB_COMMAND=/path/to/DCDFTBMD/bin/binary" >> ~/.bashrc
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# If you have GROMACS
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#echo "export GROMACS_COMMAND=`pwd`/lib/cmmde_solution.py" >> ~/.bashrc
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source ~/.bashrc
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