fix outdated or broken URLs and typos in URLs
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@ -1135,7 +1135,7 @@ VORONOI package
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-----------------------------
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To build with this package, you must download and build the
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`Voro++ library <https://math.lbl.gov/voro++>`_ or install a
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`Voro++ library <https://math.lbl.gov/voro++/>`_ or install a
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binary package provided by your operating system.
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.. tabs::
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@ -48,9 +48,9 @@ Build using GNU make
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The LAMMPS manual is written in `reStructuredText <rst_>`_ format which
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can be translated to different output format using the `Sphinx
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<https://sphinx-doc.org>`_ document generator tool. It also
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<https://sphinx-doc.org/>`_ document generator tool. It also
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incorporates programmer documentation extracted from the LAMMPS C++
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sources through the `Doxygen <https://doxygen.nl>`_ program. Currently
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sources through the `Doxygen <https://doxygen.nl/>`_ program. Currently
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the translation to HTML, PDF (via LaTeX), ePUB (for many e-book readers)
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and MOBI (for Amazon Kindle readers) are supported. For that to work a
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Python 3 interpreter, the ``doxygen`` tools and internet access to
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@ -77,7 +77,7 @@ buffer, and they will be communicated together to minimize
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communication overhead. The communication buffers are defined vectors
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containing ``double`` values. To correctly store integers that may be
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64-bit (bigint, tagint, imageint) in the buffer, you need to use the
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`ubuf union <Communication buffer coding with ubuf>`_ construct.
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`ubuf union <Communication buffer coding with *ubuf*>`_ construct.
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The *Fix*, *Compute*, and *Dump* classes can also invoke the same kind
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of forward and reverse communication operations using the same *Comm*
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@ -75,7 +75,7 @@ Using the GDB debugger to get a stack trace
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There are two options to use the GDB debugger for identifying the origin
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of the segmentation fault or similar crash. The GDB debugger has many
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more features and options, as can be seen for example its `online
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documentation <https://sourceware.org/gdb/current/onlinedocs/gdb/>`_.
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documentation <https://www.sourceware.org/gdb/documentation/>`_.
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Run LAMMPS from within the debugger
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^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
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@ -2155,7 +2155,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
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The LAMMPS :doc:`dump style movie <dump_image>` supports generating movies
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from images on-the-fly via creating a pipe to the
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`ffmpeg <https://ffmpeg.org/ffmpeg/>`_ program.
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`ffmpeg <https://ffmpeg.org/>`_ program.
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This function checks whether this feature was
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:ref:`enabled at compile time <graphics>`.
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It does **not** check whether the ``ffmpeg`` itself is installed and usable.
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@ -163,10 +163,10 @@ changed. How to do this depends on the build system you are using.
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.. admonition:: Git protocols
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:class: note
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The servers at github.com support the "https://" access protocol for
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The servers at github.com support the "https" access protocol for
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anonymous, read-only access. If you have a suitably configured
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GitHub account, you may also use SSH protocol with the URL
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"git@github.com:lammps/lammps.git".
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``git@github.com:lammps/lammps.git``.
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The LAMMPS GitHub project is currently overseen by Axel Kohlmeyer
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(Temple U, akohlmey at gmail.com).
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@ -46,7 +46,7 @@ In addition there are DOIs generated for individual stable releases:
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- 3 March 2020 version: `DOI:10.5281/zenodo.3726417 <https://dx.doi.org/10.5281/zenodo.3726417>`_
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- 29 October 2020 version: `DOI:10.5281/zenodo.4157471 <https://dx.doi.org/10.5281/zenodo.4157471>`_
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- 29 September 2021 version: `DOI:10.5281/zenodo.6386596 <https//dx.doi.org/10.5281/zenodo.6386596>`_
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- 29 September 2021 version: `DOI:10.5281/zenodo.6386596 <https://dx.doi.org/10.5281/zenodo.6386596>`_
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Home page
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^^^^^^^^^
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@ -34,7 +34,7 @@ Here are suggestions on how to perform these tasks:
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a true molecular builder that will generate complex molecular models.
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See the :doc:`Tools <Tools>` page for details on tools packaged with
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LAMMPS. The `Pre-/post-processing page
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<https:/www.lammps.org/prepost.html>`_ of the LAMMPS homepage
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<https://www.lammps.org/prepost.html>`_ of the LAMMPS homepage
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describes a variety of third party tools for this task. Furthermore,
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some internal LAMMPS commands allow reconstructing, or selectively adding
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topology information, as well as provide the option to insert molecule
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@ -66,10 +66,9 @@ Here are suggestions on how to perform these tasks:
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these various options.
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* **Visualization:** LAMMPS can produce NETPBM, JPG, or PNG format
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snapshot images on-the-fly via its :doc:`dump image <dump_image>`
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command and pass them to an external program, `FFmpeg
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<https://www.ffmpeg.org>`_, to generate movies from them. For
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high-quality, interactive visualization, there are many excellent and
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free tools available. See the `Visualization Tools
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command and pass them to an external program, `FFmpeg <https://ffmpeg.org/>`_,
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to generate movies from them. For high-quality, interactive visualization,
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there are many excellent and free tools available. See the `Visualization Tools
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<https://www.lammps.org/viz.html>`_ page of the LAMMPS website for
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visualization packages that can process LAMMPS output data.
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* **Plotting:** See the next bullet about Pizza.py as well as the
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@ -15,9 +15,6 @@ Two components are necessary for Python to be able to invoke LAMMPS code:
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``liblammps.dll``) from the folder where you compiled LAMMPS.
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.. _ctypes: https://docs.python.org/3/library/ctypes.html
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.. _python_virtualenv: https://packaging.python.org/guides/installing-using-pip-and-virtual-environments/#creating-a-virtual-environment
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.. _python_venv: https://docs.python.org/3/library/venv.html
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.. _python_pep405: https://www.python.org/dev/peps/pep-0405
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.. _python_install_guides:
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@ -232,11 +229,11 @@ folder that the dynamic loader searches or inside of the installed
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install (newer/different) versions of Python packages that would
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potentially conflict with already installed system packages. It
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also does not requite any superuser privileges. See `PEP 405:
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Python Virtual Environments <python_pep405>`_ for more
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Python Virtual Environments <https://peps.python.org/pep-0405/>`_ for more
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information.
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To create a virtual environment in the folder ``$HOME/myenv``,
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use the `venv <python_venv>`_ module as follows.
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use the `venv <https://docs.python.org/3/library/venv.html>`_ module as follows.
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.. code-block:: bash
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@ -244,8 +241,9 @@ folder that the dynamic loader searches or inside of the installed
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python3 -m venv $HOME/myenv
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For Python versions prior 3.3 you can use `virtualenv
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<python_virtualenv>`_ command instead of "python3 -m venv". This
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step has to be done only once.
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<https://packaging.python.org/en/latest/key_projects/#virtualenv>`_
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command instead of "python3 -m venv". This step has to be done
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only once.
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To activate the virtual environment type:
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@ -414,10 +412,8 @@ follows:
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sudo pip install mpi4py
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.. _mpi4py_install: https://mpi4py.readthedocs.io/en/stable/install.html
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For more detailed installation instructions and additional options,
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please see the `mpi4py installation <mpi4py_install>`_ page.
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please see the `mpi4py installation <https://mpi4py.readthedocs.io/en/stable/install.html>`_ page.
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To use ``mpi4py`` and LAMMPS in parallel from Python, you **must** make
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@ -218,13 +218,13 @@ is used.
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.. _png_format: https://en.wikipedia.org/wiki/Portable_Network_Graphics
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.. _ppm_format: https://en.wikipedia.org/wiki/Netpbm
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Similarly, the format of the resulting movie is chosen with the
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*movie* dump style. This is handled by the underlying FFmpeg converter
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and thus details have to be looked up in the `FFmpeg documentation
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<https://ffmpeg.org/ffmpeg.html>`_. Typical examples are: .avi, .mpg,
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.m4v, .mp4, .mkv, .flv, .mov, .gif Additional settings of the movie
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compression like *bitrate* and *framerate* can be set using the
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dump_modify command as described below.
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Similarly, the format of the resulting movie is chosen with the *movie*
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dump style. This is handled by the underlying FFmpeg converter and thus
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details have to be looked up in the `FFmpeg documentation
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<https://ffmpeg.org/>`_. Typical examples are: .avi, .mpg, .m4v, .mp4,
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.mkv, .flv, .mov, .gif Additional settings of the movie compression like
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*bitrate* and *framerate* can be set using the dump_modify command as
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described below.
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To write out JPEG and PNG format files, you must build LAMMPS with
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support for the corresponding JPEG or PNG library. To convert images
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@ -651,7 +651,7 @@ MPEG or other movie file you can use:
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cat snap.*.ppm | ffmpeg -y -f image2pipe -c:v ppm -i - -b:v 2400k movie.avi
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Front ends for FFmpeg exist for multiple platforms. For more
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information see the `FFmpeg homepage <https://www.ffmpeg.org/>`_
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information see the `FFmpeg homepage <https://ffmpeg.org/>`_
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----------
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@ -304,7 +304,7 @@ group and running further.
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not all allow for use of a dynamic group. If you get an error
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message that this is not allowed, but feel that it should be for the
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fix or compute in question, then please post your reasoning to the
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`LAMMPS forum at MatSci <https://matsci.org/c/lammps-development/>`_
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`LAMMPS forum at MatSci <https://matsci.org/c/lammps-development/42>`_
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and we can look into changing it. The same applies if you come
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across inconsistent behavior when dynamic groups are allowed.
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