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doc/source/installation.rst

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@@ -49,7 +49,7 @@ run the following commands to install MDAnalysis:
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.. code-block:: bash
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mamba create -n mdanalysis mdanalysis
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mamba create -n mdanalysis -c conda-forge mdanalysis
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mamba activate mdanalysis
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To install the :ref:`test suite <mdanalysistests>` (optional, ~90 MB):
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mamba install -c conda-forge ipywidgets
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**2. Alternative: Install mamba to an existing conda installation**
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**2. Alternative: Use conda with conda-forge**
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If you already use `conda`_, you can add `mamba`_ to your base environment:
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If you prefer using `conda`_ directly (e.g., installed via `Anaconda installer`_), create a new environment with packages from the `conda-forge`_ channel:
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.. code-block:: bash
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conda install -c conda-forge mamba
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conda create -n mdanalysis -c conda-forge mdanalysis
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conda activate mdanalysis
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Then create and activate an environment with MDAnalysis:
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To install optional packages:
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.. code-block:: bash
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mamba create -n mdanalysis mdanalysis
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mamba activate mdanalysis
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conda install -c conda-forge MDAnalysisTests ipywidgets
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.. _pip-installation:
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This allows you to add any additional compiler options required for your architecture.
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For example, ``extra_cflags`` can be used to tune your MDAnalysis installation for your current architecture using the `-march`, `-mtune`, `-mcpu` and related compiler flags.
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The optimal compiler flags depend on your CPU architecture. An example for an x86_64 machine would be to change the line in `setup.cfg` as follows:
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The optimal compiler flags depend on your CPU architecture. Commonly recommended settings are:
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.. code-block:: diff
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Use of these flags can give a significant performance boost where the compiler can effectively autovectorise.
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Be sure to use the recommended flags for your target architecture. For example, ARM platforms recommend using ``-mcpu`` instead of ``-march``, while
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PowerPC platforms prefer both ``-mcpu`` and ``-mtune``.
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Be sure to use the recommended flags for your target architecture. In many cases,
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``-march`` and ``-mcpu`` can be used together or separately, and their behavior depends
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on your platform and compiler version. For example, ARM platforms often prefer ``-mcpu``,
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while PowerPC may use both ``-mcpu`` and ``-mtune``. Refer to the `GCC documentation on -march`_
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and `-mcpu`_ for platform-specific guidance.
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Full discussion of these flags is available elsewhere (such as here in this `wiki`_ or in this `ARM`_ blog post) and a list of supported options should be provided by your compiler. The list for GCC_ is provided here.
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.. _CHANGELOG: https://github.com/MDAnalysis/mdanalysis/blob/develop/package/CHANGELOG
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.. _PyPI: https://pypi.org/project/MDAnalysis/
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.. _pyproject.toml file: https://github.com/MDAnalysis/mdanalysis/blob/35d9d2e3ab08e7e6741b57fe02a7215fe3b91a6c/package/pyproject.toml#L69
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.. _GCC documentation on -march: https://gcc.gnu.org/onlinedocs/gcc/x86-Options.html
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.. _-mcpu: https://gcc.gnu.org/onlinedocs/gcc/ARM-Options.html
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.. _Anaconda installer: https://docs.anaconda.com/free/anaconda/install/

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