mod gui and readme

Aditya Wibawa Sakti 2 years ago
parent a801d162b2
commit 970982e36a
  1. 1
      cmmde_gui/gui.py
  2. 18
      install.sh

@ -260,6 +260,7 @@ def cmmde_gui():
xyz = f.read() xyz = f.read()
xyzview.addModel(xyz,'xyz') xyzview.addModel(xyz,'xyz')
xyzview.setStyle('stick') xyzview.setStyle('stick')
xyzview.zoomTo()
xyzviewer.object = xyzview xyzviewer.object = xyzview

@ -1,5 +1,8 @@
# Install the requirements # Install the requirements
pip install ase pymatgen gmxscript prettytable acpype MDAnalysis pip install ase pymatgen gmxscript prettytable acpype MDAnalysis
## Aktifkan dua baris di bawah jika anda ingin menginstall cmmde-gui.
#pip install -Iv panel-chemistry==0.0.11
#pip install -Iv jinja2==3.0.1
sudo apt install -y cmake sudo apt install -y cmake
sudo apt install -y libblas-dev sudo apt install -y libblas-dev
sudo apt install -y libarpack2-dev sudo apt install -y libarpack2-dev
@ -11,8 +14,21 @@ echo "export PYTHONPATH=`pwd`/lib:$PYTHONPATH" >> ~/.bashrc
echo "export PATH=`pwd`/bin:$PATH" >> ~/.bashrc echo "export PATH=`pwd`/bin:$PATH" >> ~/.bashrc
echo "export ORCA_COMMAND=/opt/orca/orca" >> ~/.bashrc echo "export ORCA_COMMAND=/opt/orca/orca" >> ~/.bashrc
echo "export XTB_COMMAND=/usr/local/bin/xtb" >> ~/.bashrc echo "export XTB_COMMAND=/usr/local/bin/xtb" >> ~/.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
## 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" >> ~/.bashrc
# If you have GROMACS # If you have GROMACS
#echo "export GROMACS_COMMAND=`pwd`/lib/cmmde_solution.py" >> ~/.bashrc #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_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
## Pada kasus-kasus tertentu, source ~/.bashrc akan perlu dilakukan secara manual jika cmmde.py tidak terdeteksi di $PATH
source ~/.bashrc source ~/.bashrc

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