Loading doc/src/Howto_pylammps.txt +24 −7 Original line number Diff line number Diff line Loading @@ -57,6 +57,17 @@ library is then loaded by the Python interface. In this example we enable the MOLECULE package and compile LAMMPS with C++ exceptions, PNG, JPEG and FFMPEG output support enabled. Step 1a: For the CMake based build system, the steps are: mkdir $LAMMPS_DIR/build-shared cd $LAMMPS_DIR/build-shared :pre # MPI, PNG, Jpeg, FFMPEG are auto-detected cmake ../cmake -DPKG_MOLECULE=yes -DLAMMPS_EXCEPTIONS=yes -DBUILD_LIB=yes -DBUILD_SHARED_LIBS=yes make :pre Step 1b: For the legacy, make based build system, the steps are: cd $LAMMPS_DIR/src :pre # add packages if necessary Loading @@ -68,10 +79,9 @@ make mpi mode=shlib LMP_INC="-DLAMMPS_PNG -DLAMMPS_JPEG -DLAMMPS_FFMPEG -DLAMMPS Step 2: Installing the LAMMPS Python package :h6 PyLammps is part of the lammps Python package. To install it simply install that package into your current Python installation. that package into your current Python installation with: cd $LAMMPS_DIR/python python install.py :pre make install-python :pre NOTE: Recompiling the shared library requires re-installing the Python package Loading @@ -94,14 +104,21 @@ apt-get install python-virtualenv :pre Creating a virtualenv with lammps installed :h6 # create virtualenv name 'testing' :pre # create virtualenv named 'testing' virtualenv $HOME/python/testing :pre # activate 'testing' environment source testing/bin/activate :pre source $HOME/python/testing/bin/activate :pre Now configure and compile the LAMMPS shared library as outlined above. When using CMake and the shared library has already been build, you need to re-run CMake to update the location of the python executable to the location in the virtual environment with: cmake . -DPYTHON_EXECUTABLE=$(which python) :pre # install LAMMPS package in virtualenv (testing) cd $LAMMPS_DIR/python (testing) python install.py :pre (testing) make install-python :pre # install other useful packages (testing) pip install matplotlib jupyter mpi4py :pre Loading Loading
doc/src/Howto_pylammps.txt +24 −7 Original line number Diff line number Diff line Loading @@ -57,6 +57,17 @@ library is then loaded by the Python interface. In this example we enable the MOLECULE package and compile LAMMPS with C++ exceptions, PNG, JPEG and FFMPEG output support enabled. Step 1a: For the CMake based build system, the steps are: mkdir $LAMMPS_DIR/build-shared cd $LAMMPS_DIR/build-shared :pre # MPI, PNG, Jpeg, FFMPEG are auto-detected cmake ../cmake -DPKG_MOLECULE=yes -DLAMMPS_EXCEPTIONS=yes -DBUILD_LIB=yes -DBUILD_SHARED_LIBS=yes make :pre Step 1b: For the legacy, make based build system, the steps are: cd $LAMMPS_DIR/src :pre # add packages if necessary Loading @@ -68,10 +79,9 @@ make mpi mode=shlib LMP_INC="-DLAMMPS_PNG -DLAMMPS_JPEG -DLAMMPS_FFMPEG -DLAMMPS Step 2: Installing the LAMMPS Python package :h6 PyLammps is part of the lammps Python package. To install it simply install that package into your current Python installation. that package into your current Python installation with: cd $LAMMPS_DIR/python python install.py :pre make install-python :pre NOTE: Recompiling the shared library requires re-installing the Python package Loading @@ -94,14 +104,21 @@ apt-get install python-virtualenv :pre Creating a virtualenv with lammps installed :h6 # create virtualenv name 'testing' :pre # create virtualenv named 'testing' virtualenv $HOME/python/testing :pre # activate 'testing' environment source testing/bin/activate :pre source $HOME/python/testing/bin/activate :pre Now configure and compile the LAMMPS shared library as outlined above. When using CMake and the shared library has already been build, you need to re-run CMake to update the location of the python executable to the location in the virtual environment with: cmake . -DPYTHON_EXECUTABLE=$(which python) :pre # install LAMMPS package in virtualenv (testing) cd $LAMMPS_DIR/python (testing) python install.py :pre (testing) make install-python :pre # install other useful packages (testing) pip install matplotlib jupyter mpi4py :pre Loading
