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@@ -14,22 +14,20 @@ acceleration due to limitations in precompiled conda packages. If you need `Open
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consider installing via :ref:`pip-installation` and compiling from source with a compatible compiler and
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OpenMP support.
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**MDAnalysisTests** is optional and it is a separate :ref:`test suite <mdanalysistests>` used
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**MDAnalysisTests** is optional and is a separate :ref:`test suite <mdanalysistests>` used
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for verifying MDAnalysis installations and running User Guide examples. It is not required for
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daily use, but some tutorials rely on it. The package is approximately 90 MB and is not updated frequently.
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If you plan to use tutorial examples or contribute to MDAnalysis, installing it is recommended.
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MDAnalysis requires Python 3.8 or later. Ensure you have an appropriate Python version installed before proceeding.
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MDAnalysis supports specific Python versions. For the latest supported versions, please refer to the
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`CHANGELOG`_ or the `PyPI`_. Ensure you have a compatible Python version installed before proceeding.
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.. note::
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MDAnalysis supports **Linux**, **macOS**, and **Windows** (Python 3.8+).
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MDAnalysis supports **Linux**, **macOS**, and **Windows**.
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- If you encounter errors on **Windows** related to **Microsoft Visual C++ 14.0**, install the required **Build Tools for Visual Studio** from: `Microsoft Visual Studio Downloads`_.
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- If you encounter any other issues following these instructions, seek help on `GitHub Discussions (Installation)`_.
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.. warning::
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:ref:`mamba-installation` and :ref:`pip-installation` installations **do not include** external programs such as `HOLE`_.
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.. _mamba-installation:
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mamba/conda
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`Mambaforge`_ is a minimal `conda`_ distribution that includes `mamba`_ by default, uses the `conda-forge`_ channel
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(preferred for MDAnalysis) and avoids clutter from `Anaconda`_ base packages.
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To install MDAnalysis with `Mambaforge`_, first download the `mambaforge installer`_ and then run:
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To install MDAnalysis with `Mambaforge`_, follow the `mambaforge installation instructions`_ and then
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run the following commands to install MDAnalysis:
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.. code-block:: bash
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@@ -59,8 +58,6 @@ To install the :ref:`test suite <mdanalysistests>` (optional, ~90 MB):
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mamba install -c conda-forge MDAnalysisTests
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For more installation options (including Windows installers), see the `official mamba installation guide`_.
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To upgrade, use:
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.. code-block:: bash
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pip install --upgrade MDAnalysis
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To install a fully-featured version of MDAnalysis (including optional analysis modules), use the ``analysis`` extra tag:
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MDAnalysis offers several optional dependency groups (“extra tags”) that you can install with pip to enable additional features:
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- ``analysis``: optional dependencies for various analysis modules.
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- ``extra_formats``: support for additional file formats.
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- ``parallel``: install dask to enable parallel analysis across multiple cores or machines.
To install or upgrade the :ref:`test suite <mdanalysistests>` (optional, ~90 MB):
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@@ -139,7 +145,7 @@ Follow the steps in:
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MDAnalysis uses different Git branches for different purposes:
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- **package-X.Y.Z**: These branches contain specific stable releases (e.g., ``package-2.9.0``) and are intended for users who need reproducibility, debugging, or version locking. You can browse them on the GitHub `Branches page`_ or view official releases on the `Releases page`_.
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- **develop**: The `develop branch`_ is the default and active development branch. If you're contributing to MDAnalysis or want the latest features before they're released, base your work on this branch (see :ref:`development-installation`).
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- **develop**: The `develop`_ branch is the default and active development branch. If you're contributing to MDAnalysis or want the latest features before they're released, base your work on this branch (see :ref:`development-installation`).
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To install the **latest stable release** from source:
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@@ -174,7 +180,7 @@ Once your environment is ready, install MDAnalysis in editable mode:
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