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improving adding a kit docs (#81)
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* improving adding a kit docs

- updated example with new template
- expanded explanation of progress
- additional explanation for template

* explicit paper citation and requirements

* ensure that requirements are identical everywhere

* addressed review comments

- updated requirements list
- made process clearer
- added final point to process: submitter is still responsible for their kit
- changed template comments: MYPACKAGE is repo name and package as far as we are concerned

* preliminary specs section

* link specifications from tutorial

* reformatted template/metadata.yaml

Make sure that copy on webpage/spec is identical to the one in the repo (except
that the one in the repo contains more comments in the header and links to the
web page)

* add link to spdx license specifiers

- real template file
- copy in add (current specification)

---------

Co-authored-by: Lily Wang <[email protected]>
Co-authored-by: Irfan Alibay <[email protected]>
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43 changes: 38 additions & 5 deletions docs/source/about.rst
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@@ -1,7 +1,11 @@
.. -*- coding: utf-8 -*-
*************
About MDAKits
*************

.. _what-is-an-MDAKit:

What is an MDAKit?
==================

Expand All @@ -10,18 +14,35 @@ components from the `MDAnalysis library`_ with the aim of solving specific
scientific problems or in some form enhance the functionality of the MDAnalysis
core library. An MDAKit can be written by anyone and hosted anywhere.

.. _requirements:

At the discretion of their authors, MDAKits can be **registered** in this
MDAKit registry. To do so, MDAKits have to meet a minimum set of requirements
including; being open-source licensed, hosted in a version control system,
have a clear designation of code authors/maintainers, have some kind of documentation
on their use, and have a minimal set of tests in place.
MDAKit registry. To do so, a MDAKit has to meet a **minimum set of
requirements**:

#. The code in the package uses the MDAnalysis library
#. The code is open source and published under an `OSI approved license <https://opensource.org/licenses/>`_
#. The code is versioned and provided in an accessible version-controlled repository (GitHub, GitLab, Bitbucket, etc.)
#. Code authors and maintainers are clearly designated
#. Minimal documentation is provided (what your code does, how to install it,
and how to use it)
#. At least minimal regression tests and continuous integration are present

It is also highly encouraged that the MDAKit also satisfies:

#. The code is installable as a standard package
#. Information on bug reporting, user discussions, and community guidelines is made available

Registered MDAKits are then `listed here`_ with the intention of providing a centralised
place where the community can find out more about them. Where possible, the MDAKits are
also *continually tested* against the *latest* and *development* versions of MDAnalysis.
This ensures that users and developers have an up-to-date view of the code health of an
MDAKit.

The specifications are written out in detail in :ref:`the MDAKits
paper<mdakits-paper>`.


Why?
====

Expand Down Expand Up @@ -57,12 +78,21 @@ useful to a broader community.
:width: 600
:alt: MDAKits, an ecosystem of downstream packages, may be more sustainable

.. _mdakits-paper:

Read our SciPy proceedings paper!
=================================

To learn more about MDAKits and our vision for more sustainable community
developed molecular simulation tools, please see our `SciPy proceedings paper`_.
developed molecular simulation tools, please see our `SciPy
proceedings paper`_:

Irfan Alibay, Lily Wang, Fiona Naughton, Ian Kenney, Jonathan Barnoud,
Richard J Gowers, and Oliver Beckstein. *MDAKits: A framework for
FAIR-compliant molecular simulation analysis* . *In* Meghann Agarwal, Chris
Calloway, and Dillon Niederhut, editors, Proceedings of the 22nd Python in
Science Conference (SCIPY 2023), pages 76–84, Austin, TX, 2023. doi:
`10.25080/gerudo-f2bc6f59-00a`_.


.. _`MDAnalysis library`:
Expand All @@ -76,3 +106,6 @@ developed molecular simulation tools, please see our `SciPy proceedings paper`_.

.. _`FAIR`:
https://doi.org/10.15497/RDA00068

.. _`10.25080/gerudo-f2bc6f59-00a`:
https://doi.org/10.25080/gerudo-f2bc6f59-00a
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