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actions-user committed Jan 15, 2024
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Expand Up @@ -1016,11 +1016,11 @@ <h1 align="center">ABsolute SOLVantion Free Energy Calculations</h1>
</div>
<h2 id="installation">Installation<a class="headerlink" href="#installation" title="Permanent link">#</a></h2>
<p>This package can be installed using <code>conda</code> (or <code>mamba</code>, a faster version of <code>conda</code>):</p>
<div class="language-shell highlight"><pre><span></span><code><span id="__span-0-1"><a id="__codelineno-0-1" name="__codelineno-0-1" href="#__codelineno-0-1"></a>mamba<span class="w"> </span>install<span class="w"> </span>-c<span class="w"> </span>conda-forge<span class="w"> </span>femto
<div class="language-shell highlight"><pre><span></span><code><span id="__span-0-1"><a id="__codelineno-0-1" name="__codelineno-0-1" href="#__codelineno-0-1"></a>mamba<span class="w"> </span>install<span class="w"> </span>-c<span class="w"> </span>conda-forge<span class="w"> </span>absolv
</span></code></pre></div>
<p>If you are running with MPI on an HPC cluster, you may need to instruct conda to use your local installation
depending on your setup</p>
<div class="language-shell highlight"><pre><span></span><code><span id="__span-1-1"><a id="__codelineno-1-1" name="__codelineno-1-1" href="#__codelineno-1-1"></a>mamba<span class="w"> </span>install<span class="w"> </span>-c<span class="w"> </span>conda-forge<span class="w"> </span>femto<span class="w"> </span><span class="s2">&quot;openmpi=4.1.5=*external*&quot;</span>
<div class="language-shell highlight"><pre><span></span><code><span id="__span-1-1"><a id="__codelineno-1-1" name="__codelineno-1-1" href="#__codelineno-1-1"></a>mamba<span class="w"> </span>install<span class="w"> </span>-c<span class="w"> </span>conda-forge<span class="w"> </span>absolv<span class="w"> </span><span class="s2">&quot;openmpi=4.1.5=*external*&quot;</span>
</span></code></pre></div>
<h2 id="getting-started">Getting Started<a class="headerlink" href="#getting-started" title="Permanent link">#</a></h2>
<p>To get started, see the <a href="https://simonboothroyd.github.io/absolv/latest/user-guide/overview/">usage guide</a>.</p>
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