From 54e5e463a38f1ac3dd82ee2da0fec6f3202181f3 Mon Sep 17 00:00:00 2001 From: Aditya Wibawa Sakti Date: Sat, 8 Apr 2023 16:11:59 +0900 Subject: [PATCH] modreadme --- install.sh | 28 +++++++++--------- lib/__pycache__/cmmde_dcdftb.cpython-310.pyc | Bin 0 -> 7292 bytes lib/__pycache__/cmmde_dftb.cpython-310.pyc | Bin 0 -> 7120 bytes lib/__pycache__/cmmde_dock.cpython-310.pyc | Bin 0 -> 14805 bytes lib/__pycache__/cmmde_hubbard.cpython-310.pyc | Bin 0 -> 996 bytes lib/__pycache__/cmmde_mass.cpython-310.pyc | Bin 0 -> 2195 bytes lib/__pycache__/cmmde_mdpro.cpython-310.pyc | Bin 0 -> 1734 bytes lib/__pycache__/cmmde_nw.cpython-310.pyc | Bin 0 -> 1104 bytes lib/__pycache__/cmmde_orca.cpython-310.pyc | Bin 0 -> 2465 bytes lib/__pycache__/cmmde_qe.cpython-310.pyc | Bin 0 -> 3313 bytes lib/__pycache__/cmmde_xtb.cpython-310.pyc | Bin 0 -> 3905 bytes 11 files changed, 14 insertions(+), 14 deletions(-) create mode 100644 lib/__pycache__/cmmde_dcdftb.cpython-310.pyc create mode 100644 lib/__pycache__/cmmde_dftb.cpython-310.pyc create mode 100644 lib/__pycache__/cmmde_dock.cpython-310.pyc create mode 100644 lib/__pycache__/cmmde_hubbard.cpython-310.pyc create mode 100644 lib/__pycache__/cmmde_mass.cpython-310.pyc create mode 100644 lib/__pycache__/cmmde_mdpro.cpython-310.pyc create mode 100644 lib/__pycache__/cmmde_nw.cpython-310.pyc create mode 100644 lib/__pycache__/cmmde_orca.cpython-310.pyc create mode 100644 lib/__pycache__/cmmde_qe.cpython-310.pyc create mode 100644 lib/__pycache__/cmmde_xtb.cpython-310.pyc diff --git a/install.sh b/install.sh index cdfe272..edb092e 100755 --- a/install.sh +++ b/install.sh @@ -9,28 +9,28 @@ 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 zshrc ## Merging the Python libraries of CMMDE -echo "export PYTHONPATH=`pwd`/lib:$PYTHONPATH" >> ~/.bashrc +echo "export PYTHONPATH=`pwd`/lib:$PYTHONPATH" >> ~/.zshrc ## Merging the CMMDE binaries to your PATH -echo "export PATH=`pwd`/bin:$PATH" >> ~/.bashrc -echo "export ORCA_COMMAND=/opt/orca/orca" >> ~/.bashrc -echo "export XTB_COMMAND=/usr/local/bin/xtb" >> ~/.bashrc +echo "export PATH=`pwd`/bin:$PATH" >> ~/.zshrc +echo "export ORCA_COMMAND=/opt/orca/orca" >> ~/.zshrc +echo "export XTB_COMMAND=/usr/local/bin/xtb" >> ~/.zshrc ## PATH to DCDFTBMD program, please refer the README.md to register the program at Nakai Lab of Waseda University ## Aktifkan baris di bawah jika anda sudah menginstall DCDFTBMD -#echo "export DCDFTB_COMMAND=/path/to/DCDFTBMD/bin/binary" >> ~/.bashrc +#echo "export DCDFTB_COMMAND=/path/to/DCDFTBMD/bin/binary" >> ~/.zshrc # If you have GROMACS -#echo "export GROMACS_COMMAND=`pwd`/lib/cmmde_solution.py" >> ~/.bashrc -#echo "export GROMACS_DIR=/path/to/gromacs/build/bin" >> ~/.bashrc -#echo "alias gmx='path/to/gromacs/bin/gmx'" >> ~/.bashrc +#echo "export GROMACS_COMMAND=`pwd`/lib/cmmde_solution.py" >> ~/.zshrc +#echo "export GROMACS_DIR=/path/to/gromacs/build/bin" >> ~/.zshrc +#echo "alias gmx='path/to/gromacs/bin/gmx'" >> ~/.zshrc #echo "export GROMACS_FF=/path/to/gromacs/source/share/top" #echo "export AMBER_FF=/path/to/miniconda/dat/leap/cmd" #echo "export DFTB_COMMAND=/path/to/dftb+/bin/dftb+" #echo "export DPTOOLS_DIR=/path/to/dftbplus/tools/dptools/bin" # If you have DOCK6 -#echo "export DMS_COMMAND=/usr/local/bin/dms" >> ~/.bashrc -#echo "export DOCK_DIR=/path/to/dock6/bin" >> ~/.bashrc -#echo "export DOCK_PARM=/path/to/dock6/parameters" >> ~/.bashrc +#echo "export DMS_COMMAND=/usr/local/bin/dms" >> ~/.zshrc +#echo "export DOCK_DIR=/path/to/dock6/bin" >> ~/.zshrc +#echo "export DOCK_PARM=/path/to/dock6/parameters" >> ~/.zshrc -## Pada kasus-kasus tertentu, source ~/.bashrc akan perlu dilakukan secara manual jika cmmde.py tidak terdeteksi di $PATH -source ~/.bashrc +## Pada kasus-kasus tertentu, source ~/.zshrc akan perlu dilakukan secara manual jika cmmde.py tidak terdeteksi di $PATH +source 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