Skip to content

Commit

Permalink
Update documentation
Browse files Browse the repository at this point in the history
  • Loading branch information
GeigerJ2 committed May 23, 2024
1 parent 0c41da0 commit 7f4ca95
Showing 1 changed file with 13 additions and 13 deletions.
26 changes: 13 additions & 13 deletions docs/source/howto/data.rst
Original file line number Diff line number Diff line change
Expand Up @@ -98,7 +98,7 @@ For our beloved ``MultiplyAddWorkChain``, we obtain the following:
.. code-block:: shell
$ verdi process dump <pk> -p dump-multiply_add
Success: Raw files for WorkChainNode <pk> dumped successfully in `dump-multiply_add`.
Success: Raw files for WorkChainNode <pk> dumped into folder `dump-multiply_add`.
.. code-block:: shell
Expand All @@ -108,40 +108,40 @@ For our beloved ``MultiplyAddWorkChain``, we obtain the following:
├── .aiida_node_metadata.yaml
├── 01-multiply
│ ├── .aiida_node_metadata.yaml
│ └── raw_inputs
│ └── inputs
│ └── source_file
└── 02-ArithmeticAddCalculation
├── .aiida_node_metadata.yaml
├── raw_inputs
├── inputs
│ ├── .aiida
│ │ ├── calcinfo.json
│ │ └── job_tmpl.json
│ ├── _aiidasubmit.sh
│ └── aiida.in
└── raw_outputs
└── outputs
├── _scheduler-stderr.txt
├── _scheduler-stdout.txt
└── aiida.out
The ``README`` file provides a description of the directory structure, as well as useful information about the top-level
process. Further, numbered subdirectories are created for each step of the workflow, resulting in the ``01-multiply``
and ``02-ArithmeticAddCalculation`` folders. The raw calculation input and output files ``aiida.in`` and ``aiida.out``
of the ``ArithmeticAddCalculation`` are placed in ``raw_inputs`` and ``raw_outputs``. In addition, these also contain
of the ``ArithmeticAddCalculation`` are placed in ``inputs`` and ``outputs``. In addition, these also contain
the submission script ``_aiidasubmit.sh``, as well as the scheduler stdout and stderr, ``_scheduler-stdout.txt`` and
``_scheduler-stderr.txt``, respectively. Lastly, the source code of the ``multiply```` ``calcfunction`` presenting the
``_scheduler-stderr.txt``, respectively. Lastly, the source code of the ``multiply`` ``calcfunction`` presenting the
first step of the workflow is contained in the ``source_file``.

Upon having a closer look at the directory, we also find the hidden ``.aiida_node_metadata.yaml`` files, which are
created for every ``ProcessNode`` and contain additional information about the ``Node``, the ``User``, and the
``Computer``, as well as the ``.aiida`` subdirectory with machine-readable AiiDA-internal data in JSON format.

Since subprocesses are explored recursively, arbitrarily complex, nested workflows can be dumped. As already seen above,
the ``-p`` flag allows to specify a custom dumping path. If none is provided, it is automatically generated from the
``process_label`` (or ``process_type``) and the ``pk``. In addition, the command provides the ``-o`` flag to overwrite
existing directories, the ``-a`` flag to dump further, non file-based AiiDA nodes (in hidden, ``.aiida_nodes``
subdirectories), the ``-f`` flag to dump all files for each ``CalculationNode`` of the workflow in a flat directory
structure, and the ``--include-inputs`` (``--exclude-inputs``) flag to also dump additional node inputs of each
``CalculationNode`` of the workflow. For a full list of available options, call :code:`verdi process dump --help`.
Since child processes are explored recursively, arbitrarily complex, nested workflows can be dumped. As already seen
above, the ``-p`` flag allows to specify a custom dumping path. If none is provided, it is automatically generated from
the ``process_label`` (or ``process_type``) and the ``pk``. In addition, the command provides the ``-o`` flag to
overwrite existing directories, the ``-f`` flag to dump all files for each ``CalculationNode`` of the workflow in a flat
directory structure, and the ``--include-inputs/--exclude-inputs`` (``--include-outputs/--exclude-outputs``) flags to
also dump additional node inputs (outputs) of each ``CalculationNode`` of the workflow into ``node_inputs``
(``node_outputs``) subdirectories. For a full list of available options, call :code:`verdi process dump --help`.

.. _how-to:data:import:provenance:

Expand Down

0 comments on commit 7f4ca95

Please sign in to comment.