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docs: final tweaks to userguide quickrun
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clarify can run single sim locally

homogenise quickrun examples

add link to working with results page
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richardjgowers committed Apr 10, 2024
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15 changes: 12 additions & 3 deletions docs/guide/execution/quickrun_execution.rst
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Expand Up @@ -5,8 +5,9 @@ Execution with Quickrun

The planning and preparation of a campaign of alchemical simulations using the ``openfe`` package is intended to be
achievable on a local workstation in a matter of minutes.
The **execution** of these simulations however requires a large amount of computational power and is intended to be
distributed across a HPC environment.
The **execution** of these simulations however requires a large amount of computational power,
and beyond running single calculations locally,
is intended to be distributed across a HPC environment.
Doing this requires storing and sending the details of the simulation from the local workstation to a HPC environment,
this can be done via the :func:`.Transformation.dump` function which
:ref:`creates a saved "json" version of the data<dumping_transformations>`.
Expand All @@ -20,8 +21,10 @@ therefore this command would execute a simulation saved to a file called "transf

::

openfe quickrun transformation.json
openfe quickrun transformation.json -o results.json


Which will produce a results file called ``results.json``.

Executing within a job submission script
----------------------------------------
Expand All @@ -40,3 +43,9 @@ The ``quickrun`` command can be integrated into as:
conda activate openfe_env

openfe quickrun transformation.json -o results.json


See Also
--------

For details on inspecting these results, refer to :ref:`userguide_results`.

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