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reorder to have sections in alphabetical order again

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Axel Kohlmeyer
2023-09-13 15:55:23 -04:00
parent 822ad5b866
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doc/src/Build_extras.rst
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@ -886,6 +886,50 @@ included in the LAMMPS source distribution in the ``lib/lepton`` folder.
----------
.. _machdyn:
MACHDYN package
-------------------------------
To build with this package, you must download the Eigen3 library.
Eigen3 is a template library, so you do not need to build it.
.. tabs::
.. tab:: CMake build
.. code-block:: bash
-D DOWNLOAD_EIGEN3 # download Eigen3, value = no (default) or yes
-D EIGEN3_INCLUDE_DIR=path # path to Eigen library (only needed if a custom location)
If ``DOWNLOAD_EIGEN3`` is set, the Eigen3 library will be
downloaded and inside the CMake build directory. If the Eigen3
library is already on your system (in a location where CMake
cannot find it), set ``EIGEN3_INCLUDE_DIR`` to the directory the
``Eigen3`` include file is in.
.. tab:: Traditional make
You can download the Eigen3 library manually if you prefer; follow
the instructions in ``lib/machdyn/README``. You can also do it in one
step from the ``lammps/src`` dir, using a command like these,
which simply invokes the ``lib/machdyn/Install.py`` script with the
specified args:
.. code-block:: bash
make lib-machdyn # print help message
make lib-machdyn args="-b" # download to lib/machdyn/eigen3
make lib-machdyn args="-p /usr/include/eigen3" # use existing Eigen installation in /usr/include/eigen3
Note that a symbolic (soft) link named ``includelink`` is created
in ``lib/machdyn`` to point to the Eigen dir. When LAMMPS builds it
will use this link. You should not need to edit the
``lib/machdyn/Makefile.lammps`` file.
----------
.. _mliap:
ML-IAP package
@ -1431,6 +1475,55 @@ ML-POD package
----------
.. _ml-quip:
ML-QUIP package
---------------------------------
To build with this package, you must download and build the QUIP
library. It can be obtained from GitHub. For support of GAP
potentials, additional files with specific licensing conditions need
to be downloaded and configured. The automatic download will from
within CMake will download the non-commercial use version.
.. tabs::
.. tab:: CMake build
.. code-block:: bash
-D DOWNLOAD_QUIP=value # download QUIP library for build, value = no (default) or yes
-D QUIP_LIBRARY=path # path to libquip.a (only needed if a custom location)
-D USE_INTERNAL_LINALG=value # Use the internal linear algebra library instead of LAPACK
# value = no (default) or yes
CMake will try to download and build the QUIP library from GitHub,
if it is not found on the local machine. This requires to have git
installed. It will use the same compilers and flags as used for
compiling LAMMPS. Currently this is only supported for the GNU
and the Intel compilers. Set the ``QUIP_LIBRARY`` variable if you
want to use a previously compiled and installed QUIP library and
CMake cannot find it.
The QUIP library requires LAPACK (and BLAS) and CMake can identify
their locations and pass that info to the QUIP build script. But
on some systems this triggers a (current) limitation of CMake and
the configuration will fail. Try enabling ``USE_INTERNAL_LINALG`` in
those cases to use the bundled linear algebra library and work around
the limitation.
.. tab:: Traditional make
The download/build procedure for the QUIP library, described in
``lib/quip/README`` file requires setting two environment
variables, ``QUIP_ROOT`` and ``QUIP_ARCH``. These are accessed by
the ``lib/quip/Makefile.lammps`` file which is used when you
compile and link LAMMPS with this package. You should only need
to edit ``Makefile.lammps`` if the LAMMPS build can not use its
settings to successfully build on your system.
----------
.. _plumed:
PLUMED package
@ -1952,55 +2045,6 @@ verified to work in February 2020 with Quantum Espresso versions 6.3 to
----------
.. _ml-quip:
ML-QUIP package
---------------------------------
To build with this package, you must download and build the QUIP
library. It can be obtained from GitHub. For support of GAP
potentials, additional files with specific licensing conditions need
to be downloaded and configured. The automatic download will from
within CMake will download the non-commercial use version.
.. tabs::
.. tab:: CMake build
.. code-block:: bash
-D DOWNLOAD_QUIP=value # download QUIP library for build, value = no (default) or yes
-D QUIP_LIBRARY=path # path to libquip.a (only needed if a custom location)
-D USE_INTERNAL_LINALG=value # Use the internal linear algebra library instead of LAPACK
# value = no (default) or yes
CMake will try to download and build the QUIP library from GitHub,
if it is not found on the local machine. This requires to have git
installed. It will use the same compilers and flags as used for
compiling LAMMPS. Currently this is only supported for the GNU
and the Intel compilers. Set the ``QUIP_LIBRARY`` variable if you
want to use a previously compiled and installed QUIP library and
CMake cannot find it.
The QUIP library requires LAPACK (and BLAS) and CMake can identify
their locations and pass that info to the QUIP build script. But
on some systems this triggers a (current) limitation of CMake and
the configuration will fail. Try enabling ``USE_INTERNAL_LINALG`` in
those cases to use the bundled linear algebra library and work around
the limitation.
.. tab:: Traditional make
The download/build procedure for the QUIP library, described in
``lib/quip/README`` file requires setting two environment
variables, ``QUIP_ROOT`` and ``QUIP_ARCH``. These are accessed by
the ``lib/quip/Makefile.lammps`` file which is used when you
compile and link LAMMPS with this package. You should only need
to edit ``Makefile.lammps`` if the LAMMPS build can not use its
settings to successfully build on your system.
----------
.. _scafacos:
SCAFACOS package
@ -2048,50 +2092,6 @@ To build with this package, you must download and build the
----------
.. _machdyn:
MACHDYN package
-------------------------------
To build with this package, you must download the Eigen3 library.
Eigen3 is a template library, so you do not need to build it.
.. tabs::
.. tab:: CMake build
.. code-block:: bash
-D DOWNLOAD_EIGEN3 # download Eigen3, value = no (default) or yes
-D EIGEN3_INCLUDE_DIR=path # path to Eigen library (only needed if a custom location)
If ``DOWNLOAD_EIGEN3`` is set, the Eigen3 library will be
downloaded and inside the CMake build directory. If the Eigen3
library is already on your system (in a location where CMake
cannot find it), set ``EIGEN3_INCLUDE_DIR`` to the directory the
``Eigen3`` include file is in.
.. tab:: Traditional make
You can download the Eigen3 library manually if you prefer; follow
the instructions in ``lib/machdyn/README``. You can also do it in one
step from the ``lammps/src`` dir, using a command like these,
which simply invokes the ``lib/machdyn/Install.py`` script with the
specified args:
.. code-block:: bash
make lib-machdyn # print help message
make lib-machdyn args="-b" # download to lib/machdyn/eigen3
make lib-machdyn args="-p /usr/include/eigen3" # use existing Eigen installation in /usr/include/eigen3
Note that a symbolic (soft) link named ``includelink`` is created
in ``lib/machdyn`` to point to the Eigen dir. When LAMMPS builds it
will use this link. You should not need to edit the
``lib/machdyn/Makefile.lammps`` file.
----------
.. _vtk:
VTK package