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update ELECTRODE package instructions for traditional make. fix plural/singular.

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Axel Kohlmeyer 2022-10-27 16:23:55 -04:00
parent a66f411edc
commit ca091b2e75
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59
doc/src/Build_extras.rst
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@ -234,7 +234,7 @@ LAMMPS code. This also applies to the ``-DLAMMPS_BIGBIG``\ ,
Makefile you use. Makefile you use.
You can also build the library in one step from the ``lammps/src`` dir, You can also build the library in one step from the ``lammps/src`` dir,
using a command like these, which simply invoke the ``lib/gpu/Install.py`` using a command like these, which simply invokes the ``lib/gpu/Install.py``
script with the specified args: script with the specified args:
.. code-block:: bash .. code-block:: bash
@ -350,7 +350,7 @@ minutes to hours) to build. Of course you only need to do that once.)
You can download and build the KIM library manually if you prefer; You can download and build the KIM library manually if you prefer;
follow the instructions in ``lib/kim/README``. You can also do follow the instructions in ``lib/kim/README``. You can also do
this in one step from the lammps/src directory, using a command like this in one step from the lammps/src directory, using a command like
these, which simply invoke the ``lib/kim/Install.py`` script with these, which simply invokes the ``lib/kim/Install.py`` script with
the specified args. the specified args.
.. code-block:: bash .. code-block:: bash
@ -954,7 +954,7 @@ more details.
You can download and build the MS-CG library manually if you You can download and build the MS-CG library manually if you
prefer; follow the instructions in ``lib/mscg/README``\ . You can prefer; follow the instructions in ``lib/mscg/README``\ . You can
also do it in one step from the ``lammps/src`` dir, using a also do it in one step from the ``lammps/src`` dir, using a
command like these, which simply invoke the command like these, which simply invokes the
``lib/mscg/Install.py`` script with the specified args: ``lib/mscg/Install.py`` script with the specified args:
.. code-block:: bash .. code-block:: bash
@ -1011,7 +1011,7 @@ POEMS package
``lib/poems``\ . You can do this manually if you prefer; follow ``lib/poems``\ . You can do this manually if you prefer; follow
the instructions in ``lib/poems/README``\ . You can also do it in the instructions in ``lib/poems/README``\ . You can also do it in
one step from the ``lammps/src`` dir, using a command like these, one step from the ``lammps/src`` dir, using a command like these,
which simply invoke the ``lib/poems/Install.py`` script with the which simply invokes the ``lib/poems/Install.py`` script with the
specified args: specified args:
.. code-block:: bash .. code-block:: bash
@ -1100,7 +1100,7 @@ binary package provided by your operating system.
You can download and build the Voro++ library manually if you You can download and build the Voro++ library manually if you
prefer; follow the instructions in ``lib/voronoi/README``. You prefer; follow the instructions in ``lib/voronoi/README``. You
can also do it in one step from the ``lammps/src`` dir, using a can also do it in one step from the ``lammps/src`` dir, using a
command like these, which simply invoke the command like these, which simply invokes the
``lib/voronoi/Install.py`` script with the specified args: ``lib/voronoi/Install.py`` script with the specified args:
.. code-block:: bash .. code-block:: bash
@ -1179,7 +1179,7 @@ The ATC package requires the MANYBODY package also be installed.
``lib/atc``. You can do this manually if you prefer; follow the ``lib/atc``. You can do this manually if you prefer; follow the
instructions in ``lib/atc/README``. You can also do it in one instructions in ``lib/atc/README``. You can also do it in one
step from the ``lammps/src`` dir, using a command like these, step from the ``lammps/src`` dir, using a command like these,
which simply invoke the ``lib/atc/Install.py`` script with the which simply invokes the ``lib/atc/Install.py`` script with the
specified args: specified args:
.. code-block:: bash .. code-block:: bash
@ -1230,7 +1230,7 @@ AWPMD package
``lib/awpmd``. You can do this manually if you prefer; follow the ``lib/awpmd``. You can do this manually if you prefer; follow the
instructions in ``lib/awpmd/README``. You can also do it in one instructions in ``lib/awpmd/README``. You can also do it in one
step from the ``lammps/src`` dir, using a command like these, step from the ``lammps/src`` dir, using a command like these,
which simply invoke the ``lib/awpmd/Install.py`` script with the which simply invokes the ``lib/awpmd/Install.py`` script with the
specified args: specified args:
.. code-block:: bash .. code-block:: bash
@ -1293,7 +1293,7 @@ be built for the most part with all major versions of the C++ language.
In general, it is safer to use build setting consistent with the In general, it is safer to use build setting consistent with the
rest of LAMMPS. This is best carried out from the LAMMPS src rest of LAMMPS. This is best carried out from the LAMMPS src
directory using a command like these, which simply invoke the directory using a command like these, which simply invokes the
``lib/colvars/Install.py`` script with the specified args: ``lib/colvars/Install.py`` script with the specified args:
.. code-block:: bash .. code-block:: bash
@ -1334,20 +1334,30 @@ This package depends on the KSPACE package.
.. tab:: CMake build .. tab:: CMake build
No additional settings are needed besides ``-D PKG_KSPACE=yes`` and ``-D No additional settings are needed besides ``-D PKG_KSPACE=yes`` and
PKG_ELECTRODE=yes``. ``-D PKG_ELECTRODE=yes``.
.. tab:: Traditional make .. tab:: Traditional make
The package is activated with ``make yes-KSPACE`` and ``make Before building LAMMPS, you must configure the ELECTRODE support
yes-ELECTRODE`` libraries and settings in ``lib/electrode``. You can do this
manually, if you prefer, or do it in one step from the
``lammps/src`` dir, using a command like these, which simply
invokes the ``lib/electrode/Install.py`` script with the specified
args:
.. code-block:: bash
$ make lib-electrode # print help message
$ make lib-electrode args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial")
$ make lib-electrode args="-m mpi" # build with default MPI compiler (settings as with "make mpi")
Note that the ``Makefile.lammps`` file has settings for the BLAS and Note that the ``Makefile.lammps`` file has settings for the BLAS
LAPACK linear algebra libraries. As explained in ``lib/awpmd/README`` and LAPACK linear algebra libraries. These can either exist on
these can either exist on your system, or you can use the files provided your system, or you can use the files provided in ``lib/linalg``.
in ``lib/linalg``. In the latter case you also need to build the library In the latter case you also need to build the library in
in ``lib/linalg`` with a command like these: ``lib/linalg`` with a command like these:
.. code-block:: bash .. code-block:: bash
@ -1356,6 +1366,9 @@ This package depends on the KSPACE package.
$ make lib-linalg args="-m mpi" # build with default MPI Fortran compiler (settings as with "make mpi") $ make lib-linalg args="-m mpi" # build with default MPI Fortran compiler (settings as with "make mpi")
$ make lib-linalg args="-m gfortran" # build with GNU Fortran compiler $ make lib-linalg args="-m gfortran" # build with GNU Fortran compiler
The package itself is activated with ``make yes-KSPACE`` and
``make yes-ELECTRODE``
---------- ----------
.. _ml-pace: .. _ml-pace:
@ -1555,7 +1568,7 @@ the HDF5 library.
``lib/h5md``. You can do this manually if you prefer; follow the ``lib/h5md``. You can do this manually if you prefer; follow the
instructions in ``lib/h5md/README``. You can also do it in one instructions in ``lib/h5md/README``. You can also do it in one
step from the ``lammps/src`` dir, using a command like these, step from the ``lammps/src`` dir, using a command like these,
which simply invoke the ``lib/h5md/Install.py`` script with the which simply invokes the ``lib/h5md/Install.py`` script with the
specified args: specified args:
.. code-block:: bash .. code-block:: bash
@ -1611,7 +1624,7 @@ details please see ``lib/hdnnp/README`` and the `n2p2 build documentation
You can download and build the *n2p2* library manually if you prefer; You can download and build the *n2p2* library manually if you prefer;
follow the instructions in ``lib/hdnnp/README``\ . You can also do it in follow the instructions in ``lib/hdnnp/README``\ . You can also do it in
one step from the ``lammps/src`` dir, using a command like these, which one step from the ``lammps/src`` dir, using a command like these, which
simply invoke the ``lib/hdnnp/Install.py`` script with the specified args: simply invokes the ``lib/hdnnp/Install.py`` script with the specified args:
.. code-block:: bash .. code-block:: bash
@ -1748,7 +1761,7 @@ they will be downloaded the first time this package is installed.
Before building LAMMPS, you must build the *mesont* library in Before building LAMMPS, you must build the *mesont* library in
``lib/mesont``\ . You can also do it in one step from the ``lib/mesont``\ . You can also do it in one step from the
``lammps/src`` dir, using a command like these, which simply ``lammps/src`` dir, using a command like these, which simply
invoke the ``lib/mesont/Install.py`` script with the specified invokes the ``lib/mesont/Install.py`` script with the specified
args: args:
.. code-block:: bash .. code-block:: bash
@ -1917,7 +1930,7 @@ verified to work in February 2020 with Quantum Espresso versions 6.3 to
``lib/qmmm``. You can do this manually if you prefer; follow the ``lib/qmmm``. You can do this manually if you prefer; follow the
first two steps explained in ``lib/qmmm/README``. You can also do first two steps explained in ``lib/qmmm/README``. You can also do
it in one step from the ``lammps/src`` dir, using a command like it in one step from the ``lammps/src`` dir, using a command like
these, which simply invoke the ``lib/qmmm/Install.py`` script with these, which simply invokes the ``lib/qmmm/Install.py`` script with
the specified args: the specified args:
.. code-block:: bash .. code-block:: bash
@ -2025,7 +2038,7 @@ To build with this package, you must download and build the
You can download and build the ScaFaCoS library manually if you You can download and build the ScaFaCoS library manually if you
prefer; follow the instructions in ``lib/scafacos/README``. You prefer; follow the instructions in ``lib/scafacos/README``. You
can also do it in one step from the ``lammps/src`` dir, using a can also do it in one step from the ``lammps/src`` dir, using a
command like these, which simply invoke the command like these, which simply invokes the
``lib/scafacos/Install.py`` script with the specified args: ``lib/scafacos/Install.py`` script with the specified args:
.. code-block:: bash .. code-block:: bash
@ -2069,7 +2082,7 @@ Eigen3 is a template library, so you do not need to build it.
You can download the Eigen3 library manually if you prefer; follow You can download the Eigen3 library manually if you prefer; follow
the instructions in ``lib/smd/README``. You can also do it in one the instructions in ``lib/smd/README``. You can also do it in one
step from the ``lammps/src`` dir, using a command like these, step from the ``lammps/src`` dir, using a command like these,
which simply invoke the ``lib/smd/Install.py`` script with the which simply invokes the ``lib/smd/Install.py`` script with the
specified args: specified args:
.. code-block:: bash .. code-block:: bash

2
lib/electrode/Makefile.serial
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@ -11,7 +11,7 @@ OBJ = $(SRC:.cpp=.o)
# ------ SETTINGS ------ # ------ SETTINGS ------
# include any MPI settings needed for the ATC library to build with # include any MPI settings needed for the electrode library to build with
# the same MPI library that LAMMPS is built with # the same MPI library that LAMMPS is built with
CC = g++ CC = g++