@@ -22,13 +22,13 @@ most of these formats, too, together with atom selections for use in
2222Gromacs _, CHARMM _, VMD _ and PyMol _ (see :ref: `Selection exporters `).
2323
2424It allows one to read molecular dynamics trajectories and access the
25- atomic coordinates through NumPy _ arrays. This provides a flexible and
25+ atomic coordinates through ` NumPy `_ arrays. This provides a flexible and
2626relatively fast framework for complex analysis tasks. Fairly complete
2727atom :ref: `selection-commands-label ` are implemented. Trajectories can
2828also be manipulated (for instance, fit to a reference structure) and
2929written out in a range of formats.
3030
31- .. _ `www .mdanalysis.org` : https://www.mdanalysis.org
31+ .. _ www .mdanalysis.org : https://www.mdanalysis.org
3232.. _NumPy : https://numpy.org/
3333.. _CHARMM : http://www.charmm.org/
3434.. _Amber : http://ambermd.org/
@@ -48,100 +48,34 @@ Getting involved
4848Please report **bugs ** or **enhancement requests ** through the `Issue
4949Tracker `_. Questions can also be asked on the `GitHub Discussions `_.
5050
51- The MDAnalysis community subscribes to a `Code of Conduct `_ that all community
52- members agree and adhere to --- please read it.
51+ The MDAnalysis community follows a `Code of Conduct `_ that all members are expected to adhere to.
52+ Please take a moment to read it.
5353
5454.. _Issue Tracker : https://github.com/MDAnalysis/mdanalysis/issues
55- .. _`GitHub Discussions` :
56- https://github.com/MDAnalysis/mdanalysis/discussions
57- .. _`Code of Conduct` : https://www.mdanalysis.org/pages/conduct/
55+ .. _GitHub Discussions : https://github.com/MDAnalysis/mdanalysis/discussions
56+ .. _Code of Conduct : https://www.mdanalysis.org/pages/conduct/
5857
5958
59+ .. _installation-instructions :
6060
61- User Guide
62- ==========
61+ Installing and using MDAnalysis
62+ ===============================
6363
64- The MDAnalysis `User Guide `_ provides comprehensive information on how to
65- use the library. We would recommend that new users have a look at the
64+ The MDAnalysis `User Guide `_ provides comprehensive information on how to ` install `_
65+ and use the library. We would recommend that new users have a look at the
6666`Quick Start Guide `_. The User Guide also has a set of `examples `_ on how to
6767use the MDAnalysis library which may be of interest.
6868
69- .. _`User Guide` : https://userguide.mdanalysis.org/stable/index.html
70- .. _`Quick Start Guide` : https://userguide.mdanalysis.org/stable/examples/quickstart.html
71- .. _`examples` : https://userguide.mdanalysis.org/stable/examples/README.html
72-
73-
74- .. _installation-instructions :
75-
76- Installing MDAnalysis
77- =====================
78-
79- The easiest approach to `install the latest release `_ is to use a package that
80- can be installed either with conda _ or pip _.
81-
82- conda
83- -----
84-
85- First installation with conda _:
86-
87- .. code-block :: bash
88-
89- conda config --add channels conda-forge
90- conda install mdanalysis
91-
92- which will automatically install a *full set of dependencies *.
93-
94- To upgrade later:
95-
96- .. code-block :: bash
97-
98- conda update mdanalysis
99-
100- pip
101- ---
102-
103- Installation with `pip `_ and a *minimal set of dependencies *:
69+ .. _User Guide : https://userguide.mdanalysis.org/stable/index.html
70+ .. _Quick Start Guide : https://userguide.mdanalysis.org/stable/examples/quickstart.html
71+ .. _examples : https://userguide.mdanalysis.org/stable/examples/README.html
72+ .. _install : https://userguide.mdanalysis.org/stable/installation.html
10473
105- .. code-block :: bash
106-
107- pip install --upgrade MDAnalysis
108-
109- To install with a *full set of dependencies * (which includes everything needed
110- for :mod: `MDAnalysis.analysis `), add the ``[analysis] `` tag:
111-
112- .. code-block :: bash
113-
114- pip install --upgrade MDAnalysis[analysis]
115-
116-
117- Tests
118- -----
119-
120- If you want to `run the tests `_ or use example files to follow some of the
121- examples in the documentation or the tutorials _, also install the
122- ``MDAnalysisTests `` package:
123-
124- .. code-block :: bash
125-
126- conda install mdanalysistests # with conda
127- pip install --upgrade MDAnalysisTests # with pip
128-
129- .. _install the latest release :
130- https://userguide.mdanalysis.org/stable/installation.html#installation
131- .. _pip :
132- http://www.pip-installer.org/en/latest/index.html
133- .. _conda :
134- http://conda.pydata.org/docs/
135- .. _run the tests : https://github.com/MDAnalysis/mdanalysis/wiki/UnitTests
136- .. _tutorials : https://www.mdanalysis.org/pages/learning_MDAnalysis/
137-
138-
139- Source Code
74+ Source code
14075===========
14176
142- **Source code ** is available from
143- https://github.com/MDAnalysis/mdanalysis/ and is packaged under the
144- `Lesser GNU Public Licence, version 3 or any later version `_. Individual components
77+ The MDAnalysis source code is available on https://github.com/MDAnalysis/mdanalysis/ and is
78+ distributed under the `Lesser GNU Public Licence, version 3 or any later version `_. Individual components
14579of the source code are provided under LGPL compatible licenses, details can be
14680found in the `MDAnalysis license file `_. Obtain the sources with `git `_.
14781
@@ -151,14 +85,12 @@ found in the `MDAnalysis license file`_. Obtain the sources with `git`_.
15185
15286
15387 The `User Guide `_ provides more information on how to
154- `install the development version `_ of MDAnalysis .
88+ `install from source `_ .
15589
156- .. _Lesser GNU Public Licence, version 3 or any later version :
157- https://www.gnu.org/licenses/lgpl-3.0.en.html
158- .. _MDAnalysis license file :
159- https://github.com/MDAnalysis/mdanalysis/blob/develop/LICENSE
90+ .. _Lesser GNU Public Licence, version 3 or any later version : https://www.gnu.org/licenses/lgpl-3.0.en.html
91+ .. _MDAnalysis license file : https://github.com/MDAnalysis/mdanalysis/blob/develop/LICENSE
16092.. _git : https://git-scm.com/
161- .. _ `install the development version` : https://userguide.mdanalysis.org/stable/installation.html#development-versions
93+ .. _ install from source : https://userguide.mdanalysis.org/stable/installation.html
16294
16395
16496Citation
@@ -167,14 +99,11 @@ Citation
16799When using MDAnalysis in published work, please cite
168100[Michaud-Agrawal2011 ]_ and [Gowers2016 ]_.
169101
170- MDAnalysis also contains specific algorithms and whole analysis
171- modules whose algorithms have also been published in the scientific
172- literature. Please make sure to also reference any
173- :ref: `references-components ` in published work.
102+ MDAnalysis includes specific algorithms and analysis modules, some of which have been published in the scientific literature.
103+ Please ensure you cite the relevant :ref: `references-components ` when using these features in your research.
174104
175105Thank you!
176106
177-
178107.. Hide the contents from the front page because they are already in
179108.. the side bar in the Alabaster sphinx style; requires Alabaster
180109.. config sidebar_includehidden=True (default)
@@ -185,7 +114,7 @@ Thank you!
185114 .. toctree ::
186115 :maxdepth: 4
187116 :caption: Documentation
188- :numbered:
117+ :numbered:
189118 :hidden:
190119
191120 ./documentation_pages/overview
@@ -214,3 +143,4 @@ Indices and tables
214143* :ref: `genindex `
215144* :ref: `modindex `
216145* :ref: `search `
146+
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