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<!doctype html>
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<meta name="description" content="A python library to work with molecules. Built on top of RDKit.">
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Multi-versionning
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Release a new version
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<h1 id="contribute">Contribute<a class="headerlink" href="#contribute" title="Permanent link">¶</a></h1>
<p>The below documents the development lifecycle of Datamol.</p>
<h2 id="setup-a-dev-environment">Setup a dev environment<a class="headerlink" href="#setup-a-dev-environment" title="Permanent link">¶</a></h2>
<div class="highlight"><pre><span></span><code>conda create -n datamol
conda activate datamol
mamba env update -f env.yml
conda deactivate <span class="o">&&</span> conda activate datamol
pip install -e .
</code></pre></div>
<h2 id="continuous-integration">Continuous Integration<a class="headerlink" href="#continuous-integration" title="Permanent link">¶</a></h2>
<p>Datamol uses Github Actions to:</p>
<ul>
<li><strong>Build and test</strong> <code>datamol</code>.<ul>
<li>Multiple combinations of OS, Python and RDKit versions are tested.</li>
</ul>
</li>
<li><strong>Check</strong> the code:<ul>
<li>Formatting with <code>black</code>.</li>
<li>Static type check with <code>mypy</code>.</li>
</ul>
</li>
<li><strong>Documentation</strong>: build and deploy the documentation on <code>main</code> and for every new git tag.</li>
</ul>
<h2 id="run-tests">Run tests<a class="headerlink" href="#run-tests" title="Permanent link">¶</a></h2>
<div class="highlight"><pre><span></span><code>pytest
</code></pre></div>
<h2 id="build-the-documentation">Build the documentation<a class="headerlink" href="#build-the-documentation" title="Permanent link">¶</a></h2>
<p>You can build and serve the documentation locally with:</p>
<div class="highlight"><pre><span></span><code><span class="c1"># Build and serve the doc</span>
mike serve
</code></pre></div>
<h3 id="multi-versionning">Multi-versionning<a class="headerlink" href="#multi-versionning" title="Permanent link">¶</a></h3>
<p>The doc is built for eash push on <code>main</code> and every git tags using <a href="https://github.com/jimporter/mike">mike</a>. Everything is automated using Github Actions. Please refer to the official mike's documentation for the details.</p>
<h2 id="release-a-new-version">Release a new version<a class="headerlink" href="#release-a-new-version" title="Permanent link">¶</a></h2>
<ul>
<li>Run check: <code>rever check</code>.</li>
<li>Bump and release new version: <code>rever VERSION_NUMBER</code>.</li>
<li>Releasing a new version will do the following things in that order:<ul>
<li>Update <code>AUTHORS.rst</code>.</li>
<li>Update <code>CHANGELOG.rst</code>.</li>
<li>Bump the version number in <code>setup.py</code> and <code>_version.py</code>.</li>
<li>Add a git tag.</li>
<li>Push the git tag.</li>
<li>Add a new release on the GH repo associated with the git tag.</li>
</ul>
</li>
</ul>
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