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✨ Add setup instructions to BIGMAP tutorial (#288)
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* Add setup instructions to BIGMAP tutorial
* Add short sentences re AiiDAlab intro
* Apply suggestions from code review

Co-authored-by: Carl Simon Adorf <carl.simon.adorf@gmail.com>
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mbercx and csadorf committed Dec 1, 2020
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21 changes: 20 additions & 1 deletion docs/pages/2020_BIGMAP/index.rst
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Expand Up @@ -20,14 +20,33 @@ BIG-MAP meeting AiiDA tutorial

This is the content of the AiiDA tutorial organised for the BIG-MAP meeting on 2 December 2020.


Setup
-----

The tutorial will be run on the |AiiDAlab tutorials cluster|, just click the link and log in with your email address as username and a password of your choosing.

.. important::

Note down your password so that you can login again in case you get inadvertently logged out.
In case your forgot your password, either just create a new account (and lose previous progress) or contact one of the administrators to reset your password.

It will take a few minutes for your server to start up on first login, after that you are all set and ready to start with the tutorial!

We will begin with a short demonstration on AiiDAlab, where you will set up a code for Quantum ESPRESSO, install a family of pseudopotentials and calculate the band structure of silicon.
Then we will go under the hood and explain the basic concepts of AiiDA, as well as run some Quantum ESPRESSO calculations and workflows via the Python API.

.. |AiiDAlab tutorials cluster| raw:: html

<a href="http://aiidalab-tutorials.materialscloud.org/" target="_blank">AiiDAlab tutorials cluster</a>

Hands-on materials
------------------

.. toctree::
:maxdepth: 1
:numbered:

./sections/setup
./sections/basics
./sections/qe

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15 changes: 15 additions & 0 deletions docs/pages/2020_BIGMAP/sections/qe.rst
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Expand Up @@ -77,6 +77,21 @@ Once again download the file to the AiiDAlab cluster by right clicking on the li
#. Replace ``<PP FAMILY>`` with the label for the "SSSP efficiency" library.
Use ``verdi data upf listfamilies`` to find the right label.

.. note::

If you didn't manage to install the code during the AiiDAlab demo, here's the ``verdi`` CLI command to do it:

.. code-block:: console
$ verdi code setup -L pw --computer localhost --remote-abs-path /usr/bin/pw.x --input-plugin quantumespresso.pw -n
Similarly, the pseudopotentials can be installed via the following set of commands:

.. code-block:: console
$ verdi import -n http://legacy-archive.materialscloud.org/file/2018.0001/v3/SSSP_efficiency_pseudos.aiida
$ verdi import -n http://legacy-archive.materialscloud.org/file/2018.0001/v3/SSSP_precision_pseudos.aiida
Finally, submit the calculation using:

.. code-block:: console
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15 changes: 0 additions & 15 deletions docs/pages/2020_BIGMAP/sections/setup.rst

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