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16 changes: 15 additions & 1 deletion _sources/index.rst
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Expand Up @@ -21,7 +21,21 @@ Quick start that installs all of the mandatory dependencies:

.. code-block:: sh
pip install git+https://github.com/libAtoms/workflow
python3 -m pip install git+https://github.com/libAtoms/workflow
.. warning::

`wfl` requires ASE, so `ase` is listed as a `pip` dependency,
and if not already installed, `pip install` will install the latest
`pypi` release. However, because of the large delay in producing new
releases, the latest `pypi` version is often quite old, and `wfl`
has some functionality that requires a newer version. To ensure
a sufficiently up-to-date version is available, before installing
`wfl` install the latest `ase` from gitlab, with a command such as

.. code-block:: sh
python3 -m pip install git+https://gitlab.com/ase/ase
***************************************
Repository
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<div class="section" id="command-line-interface">
<span id="command-line"></span><h1>Command line interface<a class="headerlink" href="#command-line-interface" title="Permalink to this heading">#</a></h1>
<p>Description of all the CLI tools</p>
<p>Automatically generated docummentation of all command line functions: <a class="reference internal" href="../command_line.automatic_docs.html#auto-command-line"><span class="std std-ref">wfl</span></a></p>
<p>Automatically generated docummentation of all command line functions: <span class="xref std std-ref">auto_command_line</span></p>
<div class="section" id="calculators">
<h2>Calculators<a class="headerlink" href="#calculators" title="Permalink to this heading">#</a></h2>
<p>You can perform DFT calculations on large sets of configurations with little effort within this workflow package. Currently ORCA, CASTEP and VASP are implemented. There are examples for these in the document, a few thoughts about the parallelism involved, and about how to contribute interfaces of other codes.</p>
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