diff --git a/doc/src/Howto_pylammps.txt b/doc/src/Howto_pylammps.txt index b731a8e31a..54f17d912a 100644 --- a/doc/src/Howto_pylammps.txt +++ b/doc/src/Howto_pylammps.txt @@ -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 @@ -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 @@ -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