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Docs: Add instruction on how to install the package
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sphuber committed Feb 29, 2024
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Expand Up @@ -54,6 +54,49 @@ The common workflows can be subdivided into two categories:
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.. _installation:

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Installation
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The Python package can be installed from the Python Package index (PyPI) or directly from the source:
The recommended method of installation is to use the Python package manager ``pip``:

.. code-block:: console
$ pip install aiida-common-workflows
This will install the latest stable version that was released to PyPI.
Note that this will not install any of the plugin packages that are required to run any of the common workflow implementations.
To install all plugin packages that implement a common workflow, run the install with the ``all_plugins`` extra:

.. code-block:: console
$ pip install aiida-common-workflows[all_plugins]
Alternatively, you can choose a specific plugin to prevent having to install all plugin packages, for example:

.. code-block:: console
$ pip install aiida-common-workflows[quantum_espresso]
will install the package plus the dependencies that are required to run the implementation for Quantum ESPRESSO.
The available extras are ``abinit``, ``bigdft``, ``castep``, ``cp2k``, ``fleur``, ``gaussian``, ``gpaw``, ``nwchem``, ``orca``, ``quantum_espresso``, ``siesta``, ``vasp`` and ``wien2k``.

To install the package from source, first clone the repository and then install using ``pip``:

.. code-block:: console
$ git clone https://github.com/aiidateam/aiida-common-workflows
$ pip install -e aiida-common-workflows
The ``-e`` flag will install the package in editable mode, meaning that changes to the source code will be automatically picked up.

To work with ``aiida-common-workflows``, a configured AiiDA profile is required.
Please refer to `AiiDA's documentation <https://aiida.readthedocs.io/projects/aiida-core/en/latest/intro/get_started.html>`_ for detailed instructions.


.. _how-to-submit:

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