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README.rst

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@@ -35,7 +35,7 @@ resources. It tries to make it as easy as possible to set up systems on varying
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numbers of nodes and compare their performances to each other.
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You can also create a plot to get a quick overview of the possible performance
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(and also show of to your friends)! The plot below shows the performance of an
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(and also show of to your friends)! The plot below shows the performance of a
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molecular dynamics system on up to five nodes with and without GPUs.
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.. image:: https://raw.githubusercontent.com/bio-phys/MDBenchmark/master/docs/_static/runtimes.png
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option).
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**Note:** The plotting function currently only allows to plot a CPU and GPU
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benchmark from the *same* module. This will be fixed in an upcoming version. If
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you want to compare different modules with each other, either use the
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``--directory`` option to generate separate plots or create your own plot from
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the provided CSV file.
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benchmark from the *same* module. This will be fixed in an upcoming version and
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is already implemented in the `develop
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<https://github.com/bio-phys/MDBenchmark/tree/develop>`_ branch. If you want to
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compare different modules with each other, either use the ``--directory`` option
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to generate separate plots or create your own plot from the provided CSV file.
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.. code::
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docs/general.rst

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---------------------------
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You can use this feature to compare multiple versions of one MD engine or
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different MD engines with each other::
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different MD engines with each other. Note that the base name for the GROMACS
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and NAMD files (see above) must to be the same, e.g., `protein.tpr` and
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`protein.namd`.
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mdbenchmark generate --name protein --module namd/2.12 --module gromacs/2016.4
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docs/index.rst

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Follow the next two paragraphs to get a quick start. Extended usage guides can
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be found below. You can install ``mdbenchmark`` with your favorite Python
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package manager. Afterwards you are ready to go and use ``mdbenchmark``.
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package manager. Afterwards you are ready to use ``mdbenchmark``.
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Install
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-------

docs/jobtemplates.rst

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Defining host templates
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=======================
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It is possible to define your own host templates in addition to the ones shipped
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with the package. A template file should have the same filename as the UNIX
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command ``hostname`` returns to be detected automatically. Otherwise you can
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You can create your own host templates in addition to the ones shipped with the
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MDBenchmark. We use the ``jinja2`` Python package for these host templates.
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Please refer to the `official Jinja2 documentation <http://jinja.pocoo.org/>`
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for further information on formatting and functionality.
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To be detected automatically, a template file must have the same filename as
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returned by the UNIX command ``hostname``. If this is not the case, you can
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point MDBenchmark to a specific template by providing its name via the
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``--host`` option.
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docs/submit.rst

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mdbenchmark submit
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.. note::
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``mdbenchmark submit`` will currently submit all benchmarks in the current
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folder and its subdirectory without confirmation. Use the ``--directory``
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option to limit this behavior.
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Submitting specific benchmarks separately
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-----------------------------------------
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