replace dir with directory where appropriate
This commit is contained in:
@ -242,4 +242,4 @@ Type "make package-overwrite" to overwrite files in the package
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sub-directories with src files.
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sub-directories with src files.
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Type "make package-diff" to list all differences between pairs of
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Type "make package-diff" to list all differences between pairs of
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files in both the src dir and a package dir.
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files in both the source directory and the package directory.
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@ -307,7 +307,7 @@ As with CMake, you do not need to set JPG\_INC or JPG\_PATH, if make can
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find the graphics header and library files. You must specify JPG\_LIB
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find the graphics header and library files. You must specify JPG\_LIB
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with a list of graphics libraries to include in the link. You must
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with a list of graphics libraries to include in the link. You must
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insure ffmpeg is in a directory where LAMMPS can find it at runtime,
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insure ffmpeg is in a directory where LAMMPS can find it at runtime,
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i.e. a dir in your PATH environment variable.
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that is a directory in your PATH environment variable.
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**CMake and make info**\ :
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**CMake and make info**\ :
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@ -5,7 +5,7 @@ These doc pages describe how to perform various tasks with LAMMPS,
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both for users and developers. The
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both for users and developers. The
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`glossary <http://lammps.sandia.gov>`_ website page also lists MD
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`glossary <http://lammps.sandia.gov>`_ website page also lists MD
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terminology with links to corresponding LAMMPS manual pages. The
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terminology with links to corresponding LAMMPS manual pages. The
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example input scripts included in the examples dir of the LAMMPS
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example input scripts included in the examples directory of the LAMMPS
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distribution and highlighted on the :doc:`Examples <Examples>` doc page
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distribution and highlighted on the :doc:`Examples <Examples>` doc page
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also show how to setup and run various kinds of simulations.
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also show how to setup and run various kinds of simulations.
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@ -97,7 +97,7 @@ client or server code:
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* examples/COUPLE/lammps\_nwchem
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* examples/COUPLE/lammps\_nwchem
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* examples/COUPLE/lammps\_vasp
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* examples/COUPLE/lammps\_vasp
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The examples/message dir couples a client instance of LAMMPS to a
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The examples/message directory couples a client instance of LAMMPS to a
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server instance of LAMMPS.
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server instance of LAMMPS.
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The files in the *lammps\_mc* folder show how to couple LAMMPS as
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The files in the *lammps\_mc* folder show how to couple LAMMPS as
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@ -1,5 +1,5 @@
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Download source via Git
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Download the LAMMPS source with Git
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=======================
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===================================
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All LAMMPS development is coordinated through the "LAMMPS GitHub
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All LAMMPS development is coordinated through the "LAMMPS GitHub
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site". If you clone the LAMMPS repository onto your local machine, it
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site". If you clone the LAMMPS repository onto your local machine, it
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@ -16,13 +16,12 @@ the public Git server for LAMMPS.
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.. warning::
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.. warning::
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As of Oct 2016, the official home of public LAMMPS
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As of October 2016, the official home of public LAMMPS development is
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development is on GitHub. The previously advertised LAMMPS git
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on GitHub. The previously advertised LAMMPS git repositories on
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repositories on git.lammps.org and bitbucket.org are now deprecated,
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git.lammps.org and bitbucket.org are now deprecated, may not be
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may not be up-to-date, and may go away at any time.
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up-to-date, and may go away at any time.
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.. _git: http://git-scm.com
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.. _git: https://git-scm.com
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You can follow LAMMPS development on 3 different Git branches:
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You can follow LAMMPS development on 3 different Git branches:
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@ -107,15 +106,15 @@ after a patch has been installed.
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If you wish to edit/change a src file that is from a
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If you wish to edit/change a src file that is from a
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package, you should edit the version of the file inside the package
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package, you should edit the version of the file inside the package
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sub-directory with src, then re-install the package. The version in
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sub-directory with src, then re-install the package. The version in
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the src dir is merely a copy and will be wiped out if you type "make
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the source directory is merely a copy and will be wiped out if you type "make
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package-update".
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package-update".
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.. warning::
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.. warning::
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The GitHub servers support both the "git://" and
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The GitHub servers support both the "git://" and
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"https://" access protocols for anonymous read-only access. If you
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"https://" access protocols for anonymous read-only access. If you
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have a correspondingly configured GitHub account, you may also use SSH
|
have a correspondingly configured GitHub account, you may also use
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with "git@github.com:/lammps/lammps.git".
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passwordless SSH access with the URL "git@github.com:lammps/lammps.git".
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The LAMMPS GitHub project is managed by Christoph Junghans (LANL,
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The LAMMPS GitHub project is managed by Christoph Junghans (LANL,
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junghans at lanl.gov), Axel Kohlmeyer (Temple U, akohlmey at
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junghans at lanl.gov), Axel Kohlmeyer (Temple U, akohlmey at
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@ -56,8 +56,8 @@ up to date.
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|
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.. warning::
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.. warning::
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|
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If you wish to edit/change a src file that is from a
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If you wish to edit/change a source file that is part of a package,
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package, you should edit the version of the file inside the package
|
you should edit the version of the file inside the package folder in
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sub-dir of src, then re-install the package. The version in the src
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src, and then re-install or update the package. The version in the
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dir is merely a copy and will be wiped out if you type "make
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src directory is merely a copy and will be wiped out when you type
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package-update".
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"make package-update".
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@ -85,10 +85,10 @@ after a patch has been installed.
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|
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.. warning::
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.. warning::
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|
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If you wish to edit/change a src file that is from a
|
If you wish to edit/change a source file that is from a package, you
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package, you should edit the version of the file inside the package
|
should edit the version of the file inside the package sub-directory
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sub-directory with src, then re-install the package. The version in
|
with src, then re-install the package. The version in the src
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the src dir is merely a copy and will be wiped out if you type "make
|
directory is merely a copy and will be wiped out if you type "make
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package-update".
|
package-update".
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|
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The LAMMPS GitHub project is managed by Christoph Junghans (LANL,
|
The LAMMPS GitHub project is managed by Christoph Junghans (LANL,
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@ -22,25 +22,27 @@ If you downloaded LAMMPS from the public SVN or Git repositories, then
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the HTML and PDF files are not included. Instead you need to create
|
the HTML and PDF files are not included. Instead you need to create
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them, in one of two ways:
|
them, in one of two ways:
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|
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a. You can "fetch" the current HTML and PDF files from the LAMMPS web site.
|
a. You can "fetch" the current HTML and PDF files from the LAMMPS web
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Just type "make fetch". This should create a html\_www dir and
|
site. Just type "make fetch". This should download a html\_www
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Manual\_www.pdf/Developer\_www.pdf files. Note that if new LAMMPS features
|
directory and Manual\_www.pdf/Developer\_www.pdf files. Note that if
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have been added more recently than the date of your version, the fetched
|
new LAMMPS features have been added more recently than the date of
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documentation will include those changes (but your source code will not, unless
|
your LAMMPS version, the fetched documentation will include those
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you update your local repository).
|
changes (but your source code will not, unless you update your local
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|
repository).
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|
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b. You can build the HTML and PDF files yourself, by typing "make
|
b. You can build the HTML and PDF files yourself, by typing "make html"
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html" followed by "make pdf". This requires various tools including
|
followed by "make pdf". This requires various tools including
|
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Sphinx, which the build process will attempt to download and install
|
Sphinx, which the build process will attempt to download and install
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into a virtual environment in the folder doc/docenv, if not already
|
automatically into a virtual environment in the folder doc/docenv, if
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available. See more details below. To generate the PDF version of
|
not already available. See more details below. To generate the PDF
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the manual, additionally PDFLaTeX and several LaTeX packages are required.
|
version of the manual, additionally the PDFLaTeX software and several
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|
LaTeX packages are required.
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|
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||||||
----------
|
----------
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|
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|
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The generation of all documentation is managed by the Makefile in
|
The generation of all documentation is managed by the Makefile in
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the doc dir.
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the doc directory.
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|
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|
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.. code-block:: bash
|
.. code-block:: bash
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@ -60,7 +62,6 @@ the doc dir.
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make style_check # check for complete and consistent style lists
|
make style_check # check for complete and consistent style lists
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make spelling # spell-check the manual
|
make spelling # spell-check the manual
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|
|
||||||
|
|
||||||
----------
|
----------
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||||||
|
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||||||
|
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@ -127,11 +128,14 @@ Installing prerequisites for epub build
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ePUB
|
ePUB
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||||||
----
|
----
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|
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||||||
Same as for HTML. This uses the same tools and configuration
|
Same as for HTML. This uses mostly the same tools and configuration
|
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files as the HTML tree.
|
files as the HTML tree. In addition it uses LaTeX to convert embedded
|
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|
math expressions transparently into embedded images.
|
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|
|
||||||
For converting the generated ePUB file to a MOBI format file
|
For converting the generated ePUB file to a MOBI format file
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||||||
(for e-book readers like Kindle, that cannot read ePUB), you
|
(for e-book readers, like Kindle, that cannot read ePUB), you
|
||||||
also need to have the 'ebook-convert' tool from the "calibre"
|
also need to have the 'ebook-convert' tool from the "calibre"
|
||||||
software installed. `http://calibre-ebook.com/ <http://calibre-ebook.com/>`_
|
software installed. `http://calibre-ebook.com/ <http://calibre-ebook.com/>`_
|
||||||
You first create the ePUB file and then convert it with 'make mobi'
|
You first create the ePUB file and then convert it with 'make mobi'
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|
On the Kindle readers in particular, you also have support for
|
||||||
|
PDF files, so you could download and view the PDF version as an alternative.
|
||||||
|
|||||||
@ -77,15 +77,16 @@ one or more new class files which are invoked as a new style within a
|
|||||||
LAMMPS input script. If designed correctly, these additions typically
|
LAMMPS input script. If designed correctly, these additions typically
|
||||||
do not require changes to the main core of LAMMPS; they are simply
|
do not require changes to the main core of LAMMPS; they are simply
|
||||||
add-on files. If you think your new feature requires non-trivial
|
add-on files. If you think your new feature requires non-trivial
|
||||||
changes in core LAMMPS files, you'll need to `communicate with the developers <http://lammps.sandia.gov/authors.html>`_, since we may or may
|
changes in core LAMMPS files, you should `communicate with the
|
||||||
not want to make those changes. An example of a trivial change is
|
developers <http://lammps.sandia.gov/authors.html>`_, since we may or
|
||||||
making a parent-class method "virtual" when you derive a new child
|
may not want to include those changes for some reason. An example of a
|
||||||
class from it.
|
trivial change is making a parent-class method "virtual" when you derive
|
||||||
|
a new child class from it.
|
||||||
|
|
||||||
Here is a checklist of steps you need to follow to submit a single file
|
Here is a checklist of steps you need to follow to submit a single file
|
||||||
or user package for our consideration. Following these steps will save
|
or user package for our consideration. Following these steps will save
|
||||||
both you and us time. See existing files in packages in the src dir for
|
both you and us time. Please have a look at the existing files in
|
||||||
examples. If you are uncertain, please ask.
|
packages in the src directory for examples. If you are uncertain, please ask.
|
||||||
|
|
||||||
* All source files you provide must compile with the most current
|
* All source files you provide must compile with the most current
|
||||||
version of LAMMPS with multiple configurations. In particular you
|
version of LAMMPS with multiple configurations. In particular you
|
||||||
@ -146,41 +147,39 @@ examples. If you are uncertain, please ask.
|
|||||||
would be nice for developers as well as users who try to read your
|
would be nice for developers as well as users who try to read your
|
||||||
code.
|
code.
|
||||||
|
|
||||||
* You **must** also create a **documentation** file for each new command or
|
* You **must** also create a **documentation** file for each new command
|
||||||
style you are adding to LAMMPS. For simplicity and convenience, the
|
or style you are adding to LAMMPS. For simplicity and convenience, the
|
||||||
documentation of groups of closely related commands or styles may be
|
documentation of groups of closely related commands or styles may be
|
||||||
combined into a single file. This will be one file for a single-file
|
combined into a single file. This will be one file for a single-file
|
||||||
feature. For a package, it might be several files. These are text
|
feature. For a package, it might be several files. These are text
|
||||||
files with a .rst extension using the
|
files with a .rst extension using the `reStructuredText <rst_>`_
|
||||||
`reStructuredText <rst_>`_ markup language, that are then converted to HTML
|
markup language, that are then converted to HTML and PDF using the
|
||||||
and PDF using the `Sphinx <sphinx_>`_ documentation
|
`Sphinx <sphinx_>`_ documentation generator tool. Running Sphinx with
|
||||||
generator tool. Running Sphinx with the included configuration
|
the included configuration requires Python 3.x. Configuration
|
||||||
requires Python 3.x. Configuration
|
settings and custom extensions for this conversion are included in the
|
||||||
settings and custom extensions for this conversion are included in
|
source distribution, and missing python packages will be transparently
|
||||||
the source distribution, and missing python packages will be
|
downloaded into a virtual environment via pip. Thus, if your local
|
||||||
transparently downloaded into a virtual environment via pip. Thus,
|
system is missing required packages, you need access to the
|
||||||
if your local system is missing required packages, you need access
|
internet. The translation can be as simple as doing "make html pdf" in
|
||||||
to the internet. The translation can be as simple as doing
|
the doc folder. As appropriate, the text files can include inline
|
||||||
"make html pdf" in the doc folder.
|
mathematical expression or figures (see doc/JPG for examples).
|
||||||
As appropriate, the text files can include inline mathematical
|
Additional PDF files with further details (see doc/PDF for examples)
|
||||||
expression or figures (see doc/JPG for examples). Additional PDF
|
may also be included. The doc page should also include literature
|
||||||
files with further details (see doc/PDF for examples) may also be
|
citations as appropriate; see the bottom of doc/fix\_nh.rst for
|
||||||
included. The doc page should also include literature citations as
|
examples and the earlier part of the same file for how to format the
|
||||||
appropriate; see the bottom of doc/fix\_nh.rst for examples and
|
cite itself. Citation labels must be unique across all .rst files.
|
||||||
the earlier part of the same file for how to format the cite itself.
|
The "Restrictions" section of the doc page should indicate if your
|
||||||
Citation labels must be unique across all .rst files.
|
command is only available if LAMMPS is built with the appropriate
|
||||||
The "Restrictions" section of the doc page should indicate if
|
USER-MISC or USER-FOO package. See other user package doc files for
|
||||||
your command is only available if LAMMPS is built with the
|
examples of how to do this. Please run at least "make html" and "make
|
||||||
appropriate USER-MISC or USER-FOO package.
|
spelling" and carefully inspect and proofread the resulting HTML
|
||||||
See other user package doc files for examples of how to do this.
|
format doc page before submitting your code. Upon submission of a
|
||||||
Please run at least "make html" and carefully inspect and proofread
|
pull request, checks for error free completion of the HTML and PDF
|
||||||
the resulting HTML format doc page before submitting your code.
|
build will be performed and also a spell check, a check for correct
|
||||||
Upon submission of a pull request, checks for error free completion
|
anchors and labels, and a check for completeness of references all
|
||||||
of the HTML and PDF build will be performed and also a spell check,
|
styles in their corresponding tables and lists is run. In case the
|
||||||
a check for correct anchors and labels, and a check for completeness
|
spell check reports false positives they can be added to the file
|
||||||
of references all styles in their corresponding tables and lists is
|
doc/utils/sphinx-config/false_positives.txt
|
||||||
run. In case the spell check reports false positives they can be
|
|
||||||
added to the file doc/utils/sphinx-config/false_positives.txt
|
|
||||||
|
|
||||||
* For a new package (or even a single command) you should include one or
|
* For a new package (or even a single command) you should include one or
|
||||||
more example scripts demonstrating its use. These should run in no
|
more example scripts demonstrating its use. These should run in no
|
||||||
|
|||||||
@ -10,15 +10,15 @@ computations are written in vanilla C-style code and operate on simple
|
|||||||
C-style data structures (vectors and arrays).
|
C-style data structures (vectors and arrays).
|
||||||
|
|
||||||
Most of the new features described on the :doc:`Modify <Modify>` doc
|
Most of the new features described on the :doc:`Modify <Modify>` doc
|
||||||
page require you to write a new C++ derived class (except for
|
page require you to write a new C++ derived class (except for exceptions
|
||||||
exceptions described below, where you can make small edits to existing
|
described below, where you can make small edits to existing files).
|
||||||
files). Creating a new class requires 2 files, a source code file
|
Creating a new class requires 2 files, a source code file (\*.cpp) and a
|
||||||
(\*.cpp) and a header file (\*.h). The derived class must provide
|
header file (\*.h). The derived class must provide certain methods to
|
||||||
certain methods to work as a new option. Depending on how different
|
work as a new option. Depending on how different your new feature is
|
||||||
your new feature is compared to existing features, you can either
|
compared to existing features, you can either derive from the base class
|
||||||
derive from the base class itself, or from a derived class that
|
itself, or from a derived class that already exists. Enabling LAMMPS to
|
||||||
already exists. Enabling LAMMPS to invoke the new class is as simple
|
invoke the new class is as simple as putting the two source files in the
|
||||||
as putting the two source files in the src dir and re-building LAMMPS.
|
src directory and re-building LAMMPS.
|
||||||
|
|
||||||
The advantage of C++ and its object-orientation is that all the code
|
The advantage of C++ and its object-orientation is that all the code
|
||||||
and variables needed to define the new feature are in the 2 files you
|
and variables needed to define the new feature are in the 2 files you
|
||||||
|
|||||||
@ -61,7 +61,7 @@ specify boundary conditions or force constraints in the usual way,
|
|||||||
which will be added to the per-atom forces returned by the server
|
which will be added to the per-atom forces returned by the server
|
||||||
code.
|
code.
|
||||||
|
|
||||||
See the examples/message dir for example scripts where LAMMPS is both
|
See the examples/message directory for example scripts where LAMMPS is both
|
||||||
the "client" and/or "server" code for this kind of client/server MD
|
the "client" and/or "server" code for this kind of client/server MD
|
||||||
simulation. The examples/message/README file explains how to launch
|
simulation. The examples/message/README file explains how to launch
|
||||||
LAMMPS and another code in tandem to perform a coupled simulation.
|
LAMMPS and another code in tandem to perform a coupled simulation.
|
||||||
|
|||||||
@ -114,8 +114,8 @@ LAMMPS atom types:
|
|||||||
|
|
||||||
See the pair\_coeff doc page for alternate ways to specify the path for
|
See the pair\_coeff doc page for alternate ways to specify the path for
|
||||||
the potential file. Several files for polymorphic potentials are
|
the potential file. Several files for polymorphic potentials are
|
||||||
included in the potentials dir of the LAMMPS distribution. They have a
|
included in the potentials directory of the LAMMPS distribution. They
|
||||||
"poly" suffix.
|
have a "poly" suffix.
|
||||||
|
|
||||||
As an example, imagine the SiC\_tersoff.polymorphic file has tabulated
|
As an example, imagine the SiC\_tersoff.polymorphic file has tabulated
|
||||||
functions for Si-C tersoff potential. If your LAMMPS simulation has 4
|
functions for Si-C tersoff potential. If your LAMMPS simulation has 4
|
||||||
|
|||||||
Reference in New Issue
Block a user