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🔧 MAINTAIN: minor fixes
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mbercx committed Jul 4, 2021
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2 changes: 2 additions & 0 deletions docs/sections/getting_started/basics.md
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Expand Up @@ -444,6 +444,8 @@ So, the PKs for each entity type are unique for each database, but entities of d

:::

(started-basics-calcjobs-run)=

### Running the CalcJob

Let's now start up the `verdi shell` again and load the `arithmetic.add` calculations using the `CalculationFactory`:
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12 changes: 6 additions & 6 deletions docs/sections/managing_data/index.rst
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Expand Up @@ -4,10 +4,10 @@ Managing data
.. rst-class:: header-text

In this section you can find modules that explain how to work with data in AiiDA.
This includes how to organise data, look for data and back up your data.
This includes how to organise your data and look for the results of interest in your database via queries.

.. panels::
:header: header-text
:header: panel-header-text
:body: bg-light
:footer: bg-light border-0

Expand All @@ -20,7 +20,7 @@ Managing data
:classes: btn-light text-left stretched-link font-weight-bold
^^^^^^^^

This module teaches you how to organise your data in Groups.
This module teaches you how to organise your data in AiiDA Groups.

+++
.. list-table::
Expand All @@ -29,10 +29,10 @@ Managing data
:header-rows: 0

* - |time| 20 min
- Basic
- |aiida| :aiida-green:`Basic`

.. panels::
:header: header-text
:header: panel-header-text
:body: bg-light
:footer: bg-light border-0

Expand All @@ -54,7 +54,7 @@ Managing data
:header-rows: 0

* - |time| 40 min
- Intermediate
- |aiida| :aiida-green:`Basic`

.. toctree::
:hidden:
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13 changes: 9 additions & 4 deletions docs/sections/running_processes/index.rst
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Expand Up @@ -21,7 +21,7 @@ Running processes
:classes: btn-light text-left stretched-link font-weight-bold
^^^^^^^^^^^^

This base module will take you through the procedures for running your first calcjob.
This base module will take you through the procedures for running your first calculation job with Quantum ESPRESSO.
You will learn how to prepare the inputs for the calculation, submit it to the engine, follow its status, and analyze its results.

+++++++++++++
Expand All @@ -30,15 +30,16 @@ Running processes
:class: footer-table
:header-rows: 0

* -
- :badge:`Quantum ESPRESSO,badge-qe text-white`
* - |time| 60 min
- |aiida| :aiida-green:`Basic`

---
:column: col-lg-12

:badge:`Quantum ESPRESSO,badge-qe text-white`
|| Alternatives:
:link-badge:`https://aiida-vasp.readthedocs.io/en/latest/calculations/vasp.html, "VASP",cls=badge-vasp text-white, tooltip=Go to the VASP version.`
Alternatives:
:link-badge:`https://aiida-vasp.readthedocs.io/en/latest/tutorials/fcc_si_step1.html, "VASP",cls=badge-vasp text-white, tooltip=Go to a similar tutorial for the VASP plugin.`

.. panels::
:header: panel-header-text
Expand All @@ -62,6 +63,8 @@ Running processes
:class: footer-table
:header-rows: 0

* -
- :badge:`Quantum ESPRESSO,badge-qe text-white`
* - |time| 15 min
- |aiida| :aiida-blue:`Intermediate`

Expand All @@ -82,6 +85,8 @@ Running processes
:class: footer-table
:header-rows: 0

* -
- :badge:`Quantum ESPRESSO,badge-qe text-white`
* - |time| 15 min
- |aiida| :aiida-blue:`Intermediate`

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14 changes: 10 additions & 4 deletions docs/sections/writing_workflows/index.rst
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Expand Up @@ -67,12 +67,14 @@ Writing workflows
------
:column: col-lg-6

.. link-button:: debugging
:type: ref
.. link-button:: https://filedn.com/lsOzB8TTUIDz2WkFj8o6qhp/memes/mossfire.gif
:type: url
:text: Debugging work chains
:classes: btn-light text-left stretched-link font-weight-bold
^^^^^^^^^^^^

**Under construction** 🔨

Debugging common mistakes in AiiDA work chains.

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Expand Down Expand Up @@ -101,6 +103,8 @@ Writing workflows
:class: footer-table
:header-rows: 0

* -
- :badge:`Quantum ESPRESSO,badge-qe text-white`
* - |time| 30 min
- |aiida| :aiida-blue:`Intermediate`

Expand All @@ -112,12 +116,14 @@ Writing workflows
------
:column: col-lg-6

.. link-button:: validation
:type: ref
.. link-button:: https://filedn.com/lsOzB8TTUIDz2WkFj8o6qhp/memes/mossfire.gif
:type: url
:text: Input validation
:classes: btn-light text-left stretched-link font-weight-bold
^^^^^^^^^^^^

**Under construction** 🔨

Here we explain how to write a *validator* that can check inputs before running a calculation or workflow.

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8 changes: 4 additions & 4 deletions docs/sections/writing_workflows/workchain.md
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Expand Up @@ -134,7 +134,7 @@ Now you should be ready to run your first work chain!
### Run the work chain

In the terminal, navigate to the folder where you saved the `my_first_workchain.py` file with the `OutputInputWorkChain` work chain and open a `verdi shell`.
Then run the work chain as you have seen in the **TODO ADD LINK**:
Then run the work chain as you have seen in the {ref}`AiiDA basics section on running calculation jobs<started-basics-calcjobs-run>`:

```{code-block} ipython
In [1]: from aiida.engine import run
Expand Down Expand Up @@ -306,9 +306,9 @@ As the error message explains, the work chain is trying to create new `Data`.
However, in order to preserve the _data_ provenance, data can only be created by `calculation functions` or `calculation jobs`.
So, to correctly create the new data inside the work chain, we'll have to add a calculation function to our script.

### Cleaning up
<!-- ### Cleaning up
**TODO: Add example on how to kill/delete a process to clean up erroneous `AddWorkChain` run.**
**TODO: Add example on how to kill/delete a process to clean up erroneous `AddWorkChain` run.** -->

(workflows-workchain-creating-data)=

Expand Down Expand Up @@ -697,7 +697,7 @@ To do this, we need to add the directory that contains this file to the `PYTHONP
Make sure you are in the directory that contains the `addcalcjobworkchain.py` file and execute:

```{code-block} console
$ echo "export PYTHONPATH=\$PYTHONPATH:$PWD" >> **TODO FIX THIS PATH**
$ echo "export PYTHONPATH=\$PYTHONPATH:$PWD" >> **TODO ADD PATH**
$ verdi daemon restart --reset
```

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