diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index adbfa02952..5fa68778b6 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -740,7 +740,8 @@ MLIAP package Building the MLIAP package requires including the :ref:`SNAP ` package. There will be an error message if this requirement is not satisfied. -Using the *mliappy* model also requires enabling the :ref:`PYTHON ` +Using the *mliappy* model also requires enabling Python support, which +in turn requires the :ref:`PYTHON ` package **and** requires you have the `cython `_ software installed and with it a working ``cythonize`` command. This feature requires compiling LAMMPS with Python version 3.6 or later. @@ -758,7 +759,7 @@ compiling LAMMPS with Python version 3.6 or later. the default accordingly. During the build procedure the provided .pyx file(s) will be automatically translated to C++ code and compiled. Please do **not** run ``cythonize`` manually in the ``src/MLIAP`` folder, - as that can lead to compilation errors if PYTHON support is not included. + as that can lead to compilation errors if Python support is not enabled. If you did by accident, please remove the generated .cpp and .h files. .. tab:: Traditional make @@ -771,7 +772,7 @@ compiling LAMMPS with Python version 3.6 or later. To manually enforce building MLIAP with Python support enabled, you can add ``-DMLIAP_PYTHON`` to the ``LMP_INC`` variable in your machine makefile. - You may have to manually run the cythonize command on .pyx file(s) + You may have to manually run the ``cythonize`` command on .pyx file(s) in the ``src`` folder, if this is not automatically done during installing the MLIAP package. Please do **not** run ``cythonize`` in the ``src/MLIAP`` folder, as that can lead to compilation errors