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Minor fixes/updates (#250)
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Minor fixes/updates to:
- running.rst
- data.rst

Use the correct notation for `Quantum ESPRESSO` all over.
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@CasperWA
CasperWA committed Jul 8, 2020
1 parent e766395 commit c569f4f
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4 changes: 2 additions & 2 deletions docs/pages/2020_Intro_Week/index.rst
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Expand Up @@ -11,13 +11,13 @@
+-----------------+----------------------------------------------------------------------------------------------------------------------+
| python packages | `aiida-core 1.3.0`_, `aiida-quantumespresso 3.0.0`_ |
+-----------------+----------------------------------------------------------------------------------------------------------------------+
| codes | `Quantum Espresso 6.5`_ |
| codes | `Quantum ESPRESSO 6.5`_ |
+-----------------+----------------------------------------------------------------------------------------------------------------------+

.. _Quantum Mobile 20.03.1: https://github.com/marvel-nccr/quantum-mobile/releases/tag/20.03.1
.. _aiida-core 1.3.0: https://pypi.org/project/aiida-core/1.3.0
.. _aiida-quantumespresso 3.0.0: https://github.com/aiidateam/aiida-quantumespresso/releases/tag/v3.0.0
.. _Quantum Espresso 6.5: https://github.com/QEF/q-e/releases/tag/qe-6.5
.. _Quantum ESPRESSO 6.5: https://github.com/QEF/q-e/releases/tag/qe-6.5

This is the content of the `AiiDA virtual tutorial <http://www.aiida.net/aiida-virtual-tutorial-july-2020/>`_, organised from July 7-10 2020.

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26 changes: 13 additions & 13 deletions docs/pages/2020_Intro_Week/sections/data.rst
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Expand Up @@ -31,7 +31,7 @@ Lets explore the groups already present in the imported archive:
.. code-block:: console
$ verdi group list -a -A
PK Label Type string User
PK Label Type string User
---- --------------- ------------- ---------------
1 tutorial_pbesol core aiida@localhost
2 tutorial_lda core aiida@localhost
Expand All @@ -48,8 +48,8 @@ PK
Label
The label by which the group has been named
Type string
This tells us the what "sub-class" of group this is.
Type strings can be used to class certain types of data, for example here we have general groups (core), groups containing pseudopotentials (core.upf), and an auto-generated group containing the nodes we imported from the archive (core.import).
This tells us what "sub-class" of group this is.
Type strings can be used to class certain types of data, for example here we have general groups (``core``), groups containing pseudopotentials (``core.upf``), and an auto-generated group containing the nodes we imported from the archive (``core.import``).
For advanced use, you can create your own group subclass plugins, with specialised methods.
User
The email of the user that created this group.
Expand All @@ -58,7 +58,7 @@ User

The ``-a`` and ``-A`` flags we used above ensure that groups for all type strings and users are shown respectively.

We can then inspect a groups contents, by the label (if it is unique) or the PK:
We can then inspect the content of a group by its label (if it is unique) or the PK:

.. code-block:: console
Expand All @@ -69,7 +69,7 @@ We can then inspect a groups contents, by the label (if it is unique) or the PK:
Group description <no description>
----------------- ----------------
# Nodes:
PK Type Created
PK Type Created
---- ----------- -----------------
380 CalcJobNode 2078D:17h:46m ago
1273 CalcJobNode 2078D:18h:03m ago
Expand All @@ -80,7 +80,7 @@ Conversely, if you want to see all the groups a node belongs to, you can run:
.. code-block:: console
$ verdi group list -a -A --node 380
PK Label Type string User
PK Label Type string User
---- --------------- ------------- ---------------
1 tutorial_pbesol core aiida@localhost
7 20200705-071658 core.import aiida@localhost
Expand Down Expand Up @@ -124,7 +124,7 @@ We can also copy the nodes from an existing group to another group:
Group description <no description>
----------------- ----------------
# Nodes:
PK Type Created
PK Type Created
---- ----------- -----------------
74 CalcJobNode 2078D:17h:51m ago
76 CalcJobNode 2078D:17h:57m ago
Expand Down Expand Up @@ -159,7 +159,7 @@ As with folders and sub-folders then, as the amount of groups we have grows, we
Groups in AiiDA are inherently "flat", in that groups may only contain nodes and not other groups.
However it is possible to construct *virtual* group hierarchies based on delimited group labels, using the ``grouppath`` utility.

Like folder paths grouppath requires delimitation by `/` characters.
Like folder paths grouppath requires delimitation by ``/`` (forward slash) characters.
Lets copy and rename the three tutorial groups:

.. code-block:: console
Expand All @@ -173,7 +173,7 @@ We can now list the groups in a new way:
.. code-block:: console
$ verdi group path ls -l
Path Sub-Groups
Path Sub-Groups
--------------- ------------
tutorial 3
tutorial_lda 0
Expand All @@ -190,7 +190,7 @@ We can then step into a path:
.. code-block:: console
$ verdi group path ls -l tutorial
Path Sub-Groups
Path Sub-Groups
------------ ------------
tutorial/gga 2
tutorial/lda 1
Expand All @@ -213,9 +213,9 @@ This feature is also particularly useful in the verdi shell:
Querying for data
-----------------

For the part if the tutorial, we shall move to interacting with AiiDA using a Jupyter notebook, which you will be able to run in your browser.
For this part of the tutorial, we shall move to interacting with AiiDA using a Jupyter notebook, which you will be able to run in your browser.
For instructions on starting the Jupyter server, please refer to the :ref:`setup section<2020_virtual_intro:setup:jupyter>`.
Once the server is running, :jupyter-download:nb:`download this tutorial notebook on to your Virtual Machine <../notebooks/querybuilder-tutorial>`, using the instruction in :ref:`this section<2020_virtual_intro:setup:downloading_files>`, and open it in Jupyter.
Once the server is running, :jupyter-download:nb:`download this tutorial notebook on to your Virtual Machine <../notebooks/querybuilder-tutorial>`, using the instructions in :ref:`this section<2020_virtual_intro:setup:downloading_files>`, and open it in Jupyter.

The notebook will show you how the ``QueryBuilder`` can be used to query your
database for specific data. It will demonstrate certain concepts and then ask
Expand All @@ -226,7 +226,7 @@ Once you have finished the notebook, you can download a
:download:`notebook with the solutions <../notebooks/querybuilder-solutions.ipynb>`
but try not to use them at first!

See below for a rendered version of the notebook:
Go to any of the sections below for a rendered version of the notebook:

.. toctree::
:maxdepth: 2
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2 changes: 1 addition & 1 deletion docs/pages/2020_Intro_Week/sections/include/snippets/eos_workchain.py
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Expand Up @@ -21,7 +21,7 @@ def get_eos_data(**kwargs):


class EquationOfState(WorkChain):
"""WorkChain to compute Equation of State using Quantum Espresso."""
"""WorkChain to compute Equation of State using Quantum ESPRESSO."""

@classmethod
def define(cls, spec):
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4 changes: 2 additions & 2 deletions docs/pages/2020_Intro_Week/sections/running.rst
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Expand Up @@ -221,7 +221,7 @@ Again, to see the list of available options, type ``builder.metadata.options.``
Preparation of inputs
---------------------

A Quantum Espresso calculation needs a number of inputs:
A Quantum ESPRESSO calculation needs a number of inputs:

1. `Pseudopotentials <https://en.wikipedia.org/wiki/Pseudopotential>`_
2. a structure
Expand Down Expand Up @@ -266,7 +266,7 @@ You can list the preconfigured families within the IPython shell using:
In [6]: !verdi data upf listfamilies
Pick the one you :ref:`configured in the basics hands on<2020_virtual_intro:basic:pseudopotentials>` (the``SSSP`` family) and link the correct pseudopotentials to the calculation using the command:
Pick the one you :ref:`configured in the basics hands on<2020_virtual_intro:basic:pseudopotentials>` (the ``SSSP`` family) and link the correct pseudopotentials to the calculation using the command:

.. code-block:: ipython
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