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Tried to distinguish MLIAP package with Python support from PYTHON package

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This commit is contained in:
Aidan Thompson
2020-12-09 17:27:20 -07:00
parent 4964a56974
commit b8a7edfaa1
1 changed files with 4 additions and 3 deletions
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doc/src/Build_extras.rst
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@ -740,7 +740,8 @@ MLIAP package
Building the MLIAP package requires including the :ref:`SNAP <PKG-SNAP>`
package. There will be an error message if this requirement is not satisfied.
Using the *mliappy* model also requires enabling the :ref:`PYTHON <PKG-PYTHON>`
Using the *mliappy* model also requires enabling Python support, which
in turn requires the :ref:`PYTHON <PKG-PYTHON>`
package **and** requires you have the `cython <https://cython.org>`_ 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