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##################### | ||
Improving your MDAKit | ||
##################### | ||
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Adding new features | ||
=================== | ||
Developing your MDAKit can involve, for example, adding new features, or | ||
altering existing ones to improve performance or user-friendliness. This may | ||
come at your own initiative, or the request of a user. | ||
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How you develop your kit is up to you! Just remember it's a good idea to | ||
develop the tests and documentation alongside the new code (and to run the | ||
existing tests to ensure you aren't causing any unintended changes). | ||
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Go beyond the minimal MDAKit Registry requirements | ||
================================================== | ||
The requirements for registering an MDAKit are intentionally minimal to keep | ||
the entry barrier low. **Going beyond these minimal requirements is highly | ||
recommended**. | ||
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This may include (but is not limited to): | ||
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- **More tests**: can you get to 100% coverage?! | ||
- **More documentation**: Explain each part of your code. Add examples. Make | ||
your documentation visually appealing and easy to navigate! | ||
- :ref:`Add a logo <logo>`: Spice up your MDAKit with your very own logo! | ||
- **Use tooling and workflows**: don't rely solely on the MDAKit Registry's CI | ||
run - set up your own automated testing and alerts! | ||
- **Community resources**: make it easy for users to report issues, ask | ||
questions - or even contribute to your MDAKit themselves! | ||
- **Release on PyPi/conda-forge**: make it easier for users to install your kit! | ||
- :ref:`Make a journal publication <publishing>`: get recognition for your code! | ||
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If applicable, remember to :ref:`update your kit's metadata <update-metadata>` | ||
so new features are reflected on the Registry. | ||
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.. _update-metadata: | ||
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Updating the MDAKit's metadata | ||
============================== | ||
As your kit evolves, you may wish to update the information displayed on the | ||
MDAKit's registry - for example, to expand the description, add a publication, | ||
or update the installation instructions. | ||
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If this is the case, simply edit your kit's ``metadata.yaml`` in your fork of | ||
the ``MDAKits`` repository, then make a new PR. The MDAKits team will then | ||
review and merge your PR to apply the changes. | ||
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.. _publishing: | ||
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Publishing your MDAKit! | ||
======================= | ||
Publishing an article in a journal such as `JOSS <https://joss.readthedocs.io/>`_ | ||
is a good way to get recogneition for your work and provide a citable source for | ||
users. | ||
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`JOSS papers`_ are short, relatively simple, and in meeting the requirements | ||
for registering an MDAKit, you will have already met many of the JOSS submission | ||
requirements. Once you've built up your kit's documentation and testing, | ||
consider publication with JOSS or a similar journal! | ||
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.. _logo: | ||
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Adding a logo for your MDAKit | ||
============================= | ||
A custom logo can add some pizazz to your MDAKit. You are welcome to create an | ||
entirely custom logo, use the default `'empty gear' template`_, | ||
or modify the template - feel free to place your logo within the gears! | ||
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If you used the MDAKits cookiecutter, there is already a placeholder logo in | ||
your documentation. The `MDAKits cookiecutter documentation`_ has information | ||
on updating this. | ||
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.. note:: | ||
MDAnalysis recommends that kit authors carefully check that any material used | ||
in their kit - including logos - is used under appropriate licenses, and do | ||
not infringe on any copyrights. | ||
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MDAnalysis cannot give any legal advice on these matters; if you are unsure | ||
about any legal matters, please consult a lawyer. | ||
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.. _`MDAKits cookiecutter documentation`: | ||
https://cookiecutter-mdakit.readthedocs.io/en/latest/usage.html#documentation-configuration | ||
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.. _`JOSS papers`: | ||
https://joss.readthedocs.io/en/latest/submitting.html#submission-process | ||
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.. _`'empty gear' template`: | ||
https://github.com/MDAnalysis/branding/tree/main/templates/MDAKits | ||
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************************* | ||
Keeping an MDAKit healthy | ||
************************* | ||
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.. _failingci: | ||
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If an MDAKit fails the weekly CI | ||
================================ | ||
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In the event that a kit no longer passes its tests, an issue is automatically | ||
raised on the `MDAKits GitHub`_, the maintainers (as identified in | ||
``metadata.yaml``) are notified, and the kit's CI badges appearing on the | ||
:ref:`Registry <mdakits>` will be updated. | ||
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Note that two tests are run: | ||
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- **develop**, using the 'current' version of your MDAKit (installed when | ||
running the commands under ``src_install`` in ``metadata.yaml``), and the | ||
current ``develop`` branch of MDAnalysis. | ||
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- **latest**, (if applicable) using the latest release of your MDAKit (installed | ||
when running the commands under ``install`` in ``metadata.yaml``), and the | ||
most recent release of MDAnalysis. | ||
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Depending on the nature of the failure, one or both of **develop** and | ||
**latest** may be failing. | ||
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Why did CI fail? | ||
---------------- | ||
There are a number of reasons that the CI tests may fail - it could be an | ||
internal issue arising as you develop your kit, or it may indicate that updates | ||
are needed to keep in line with changes within MDAnalysis or other dependencies. | ||
It may reflect a single test that is no longer passing, or that a larger error | ||
is preventing your kit from being installed/any tests from being run. | ||
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If you don't already have an idea what is causing your kit to fail, you can read | ||
the CI log file to find the exact point of failure and accompanying error | ||
messages: | ||
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#. Click on the *'Actions'* tab on the | ||
`MDAKits Github page <https://github.com/MDAnalysis/MDAKits/>`_. | ||
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#. Click on the most recent *'GH Actions Cron CI'* job. | ||
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#. Under *'Annotations'*, find and click the failing job(s) with your kit's | ||
name. Failing jobs should show a red cross and be grouped at the top. | ||
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#. You should be directed to the place in the CI log where the failure occurs. | ||
Some scrolling may be required to find the origin of the error. | ||
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.. image:: ../img/finding-ci-error.gif | ||
:alt: Finding the error message after being notified of a failing CI run | ||
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Fixing an failure | ||
----------------- | ||
Once the point of failure has been identified, you can set about trying to fix | ||
it. The exact fix required will of course depend on exactly what went wrong, but | ||
hopefully the error message(s) in the log will be enough to get you started. | ||
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Any fixes will be applied in your kit's home repository - no direct interaction | ||
with the Registry is required. | ||
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If you're still not sure what's gone wrong or how to fix it, you can comment on | ||
the issue that was raised on the `MDAKits GitHub`_. The MDAKits team, or | ||
other members of the community, may be able to help - but remember, ultimate | ||
responsibility remains with **you**. | ||
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After applying a fix | ||
-------------------- | ||
Once you have applied a fix to your MDAKit (and, if applicable, pushed a new | ||
release with these changes applied), no further action is required from you. | ||
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Assuming that the fix does indeed solve the issue, the tests will pass the next | ||
time the automated CI is run. After the successful run, the CI badges on the | ||
:ref:`Registry <mdakits>` will be restored to 'passing' and the issue raised on | ||
the `MDAKits GitHub`_ will be automatically closed. | ||
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Keeping an eye out for upstream changes | ||
======================================= | ||
Avoid failing tests before they happen! | ||
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Just as you are likely to keep improving your kit, the upstream packages on | ||
which is relies - including MDAnalysis - will also continue to evolve. | ||
Sometimes, this means that things your kit relies on will no longer work. | ||
Keeping an eye out for such changes will allow you to modify your kit | ||
appropriately *before* the upstream change is fully applied and your code | ||
starts to fail. | ||
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Usually, a package will warn users of any upcoming changes that may affect | ||
downstream usage (e.g. changing how a function is to be used), by raising | ||
a warning indicating the upcoming change when the function is used. | ||
If your kit relies on any such to-be-changed features, then (assuming the | ||
relevant code is covered by your kit's tests) these warnings will be triggered | ||
when running the tests and will appear in the logs of the automated CI runs - | ||
it pays to keep an eye on these! | ||
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It is also a good idea check release notes for new releases of packages your kit | ||
uses and watch for any announcements of major upcoming changes. | ||
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Keeping support windows in mind | ||
=============================== | ||
Your kit should specify which versions of the software it relies on (including | ||
Python) it works with. Ideally, as new versions of these dependencies are | ||
released, your kit will be updated to work with these. | ||
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It is *not* expected that your kit remains compatible with *all* historic | ||
releases - and indeed, many old versions of these packages will not work with | ||
each other. These packages will also have **support windows** of how long after | ||
a given release the developers will keep an eye to make sure it still works as | ||
intended. | ||
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`SPEC0 <https://scientific-python.org/specs/spec-0000/>`_ is a standard outlining | ||
a timeline of which versions of Python and common dependencies in the Scientific | ||
Python ecosystem should be supported and compatible with each other. You can | ||
follow SPEC0 to determine which Python/dependency versions you should aim to | ||
support, and which old versions you can drop. | ||
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.. _`MDAKits GitHub`: | ||
https://github.com/MDAnalysis/MDAKits/issues |
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