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Please provide the manual you are referring to. I don't find 3.4.3 in the current manual. |
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For the installation of DeepMD-kit so that I can use it for the deepmd pairstyle is this the sequence I have to follow from the instruction manual?
2.) 1.4 Install Python interface with pip
pip install deepmd-kit[cpu]
pip install deepmd-kit[gpu,cu11]
3.) Install the Tensorflow's python interface using virtual environment
virtualenv -p python3 $tensorflow_venv
source $tensorflow_venv/bin/activate
pip install --upgrade pip
pip install --upgrade tensorflow==2.3.0
4.) Install the DeepMD-kit's C++ interface
cd /some/workspace
git clone --recursive https://github.com/deepmodeling/deepmd-kit.git deepmd-kit
cd deepmd-kit
deepmd_source_dir=
pwd
cd $deepmd_source_dir/source
mkdir build
cd build
cmake -DUSE_TF_PYTHON_LIBS=TRUE DLAMMPS_VERSION_NUMBER= -DCMAKE_INSTALL_PREFIX=$deepmd_root -DCMAKE_INSTALL_PREFIX=$deepmd_root
make
make install
5.) Install LAMMPS's DeePMD-kit module
cd $deepmd_source_dir/source/build
make lammps
cd /some/workspace
tar xf lammps-stable.tar.gz
cd lammps-31Mar17/src/
cp -r $deepmd_source_dir/source/build/USER-DEEPMD .
make yes-user-deepmd
make mpi -j4
Apart from this do I need to follow any other steps for example 2.2.1, 3.4.3 of the manual.
I will be very grateful for the help provided.
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