Skip to content

Commit d0f1936

Browse files
committed
address PR review comments
1 parent ed4772d commit d0f1936

File tree

1 file changed

+25
-17
lines changed

1 file changed

+25
-17
lines changed

doc/source/installation.rst

Lines changed: 25 additions & 17 deletions
Original file line numberDiff line numberDiff line change
@@ -14,22 +14,20 @@ acceleration due to limitations in precompiled conda packages. If you need `Open
1414
consider installing via :ref:`pip-installation` and compiling from source with a compatible compiler and
1515
OpenMP support.
1616

17-
**MDAnalysisTests** is optional and it is a separate :ref:`test suite <mdanalysistests>` used
17+
**MDAnalysisTests** is optional and is a separate :ref:`test suite <mdanalysistests>` used
1818
for verifying MDAnalysis installations and running User Guide examples. It is not required for
1919
daily use, but some tutorials rely on it. The package is approximately 90 MB and is not updated frequently.
2020
If you plan to use tutorial examples or contribute to MDAnalysis, installing it is recommended.
2121

22-
MDAnalysis requires Python 3.8 or later. Ensure you have an appropriate Python version installed before proceeding.
22+
MDAnalysis supports specific Python versions. For the latest supported versions, please refer to the
23+
`CHANGELOG`_ or the `PyPI`_. Ensure you have a compatible Python version installed before proceeding.
2324

2425
.. note::
25-
MDAnalysis supports **Linux**, **macOS**, and **Windows** (Python 3.8+).
26+
MDAnalysis supports **Linux**, **macOS**, and **Windows**.
2627

2728
- 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`_.
2829
- If you encounter any other issues following these instructions, seek help on `GitHub Discussions (Installation)`_.
2930

30-
.. warning::
31-
:ref:`mamba-installation` and :ref:`pip-installation` installations **do not include** external programs such as `HOLE`_.
32-
3331
.. _mamba-installation:
3432

3533
mamba/conda
@@ -46,7 +44,8 @@ MDAnalysis supports two common ways to install with `mamba`_:
4644
`Mambaforge`_ is a minimal `conda`_ distribution that includes `mamba`_ by default, uses the `conda-forge`_ channel
4745
(preferred for MDAnalysis) and avoids clutter from `Anaconda`_ base packages.
4846

49-
To install MDAnalysis with `Mambaforge`_, first download the `mambaforge installer`_ and then run:
47+
To install MDAnalysis with `Mambaforge`_, follow the `mambaforge installation instructions`_ and then
48+
run the following commands to install MDAnalysis:
5049

5150
.. code-block:: bash
5251
@@ -59,8 +58,6 @@ To install the :ref:`test suite <mdanalysistests>` (optional, ~90 MB):
5958
6059
mamba install -c conda-forge MDAnalysisTests
6160
62-
For more installation options (including Windows installers), see the `official mamba installation guide`_.
63-
6461
To upgrade, use:
6562

6663
.. code-block:: bash
@@ -100,11 +97,20 @@ This means that some packages required by specific analysis modules will not be
10097
10198
pip install --upgrade MDAnalysis
10299
103-
To install a fully-featured version of MDAnalysis (including optional analysis modules), use the ``analysis`` extra tag:
100+
MDAnalysis offers several optional dependency groups (“extra tags”) that you can install with pip to enable additional features:
101+
102+
- ``analysis``: optional dependencies for various analysis modules.
103+
- ``extra_formats``: support for additional file formats.
104+
- ``parallel``: install dask to enable parallel analysis across multiple cores or machines.
105+
- ``doc``: install documentation build dependencies (e.g. Sphinx, themes).
106+
107+
To see the full list of available extras, check the `pyproject.toml file`_.
108+
109+
To install with optional features, use pip with one or more extras:
104110

105111
.. code-block:: bash
106112
107-
pip install --upgrade MDAnalysis[analysis]
113+
pip install --upgrade MDAnalysis[analysis,extra_formats,parallel]
108114
109115
To install or upgrade the :ref:`test suite <mdanalysistests>` (optional, ~90 MB):
110116

@@ -139,7 +145,7 @@ Follow the steps in:
139145
MDAnalysis uses different Git branches for different purposes:
140146

141147
- **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`_.
142-
- **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`).
148+
- **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`).
143149

144150
To install the **latest stable release** from source:
145151

@@ -174,7 +180,7 @@ Once your environment is ready, install MDAnalysis in editable mode:
174180
175181
git clone https://github.com/MDAnalysis/mdanalysis
176182
cd mdanalysis
177-
git checkout develop # Switch to the development branch
183+
git switch develop # work on the develop branch
178184
git checkout -b my-feature-branch # Create a new branch for your changes
179185
pip install -e package/
180186
@@ -269,14 +275,16 @@ This installation does not download all the datasets; instead, the datasets are
269275
.. _raise an issue: https://github.com/MDAnalysis/mdanalysis/issues
270276
.. _pytest-xdist: https://github.com/pytest-dev/pytest-xdist
271277
.. _OpenMP: https://www.openmp.org/
272-
.. _official mamba installation guide: https://mamba.readthedocs.io/en/latest/installation/mamba-installation.html
273-
.. _mambaforge installer: https://github.com/conda-forge/miniforge#mambaforge
278+
.. _mambaforge installation instructions: https://mamba.readthedocs.io/en/latest/installation/mamba-installation.html
274279
.. _Mambaforge: https://github.com/conda-forge/miniforge#mambaforge
275280
.. _conda-forge: https://conda-forge.org/
276281
.. _Anaconda: https://www.anaconda.com/products/distribution
277282
.. _ipywidgets: https://ipywidgets.readthedocs.io/en/stable/
278283
.. _Releases page: https://github.com/MDAnalysis/mdanalysis/releases
279284
.. _Set up with conda-forge: https://userguide.mdanalysis.org/stable/contributing_code.html#with-conda-forge-packages
280285
.. _Set up with mamba: https://userguide.mdanalysis.org/stable/contributing_code.html#with-mamba-conda
281-
.. _develop branch: https://github.com/MDAnalysis/mdanalysis/tree/develop
282-
.. _Branches page: https://github.com/MDAnalysis/mdanalysis/branches/all
286+
.. _develop: https://github.com/MDAnalysis/mdanalysis/tree/develop
287+
.. _Branches page: https://github.com/MDAnalysis/mdanalysis/branches/all
288+
.. _CHANGELOG: https://github.com/MDAnalysis/mdanalysis/blob/develop/package/CHANGELOG
289+
.. _PyPI: https://pypi.org/project/MDAnalysis/
290+
.. _pyproject.toml file: https://github.com/MDAnalysis/mdanalysis/blob/35d9d2e3ab08e7e6741b57fe02a7215fe3b91a6c/package/pyproject.toml#L69

0 commit comments

Comments
 (0)