From 538bc598c4ece496d2bb3a731e1d85c51d5339f5 Mon Sep 17 00:00:00 2001 From: Timo Reents Date: Thu, 16 May 2024 10:28:59 +0200 Subject: [PATCH] Add documentation about `get_builder_from_protocol` This commit adds some general remarks about the `get_builder_from_protocol` methods in the `How to - Workflows` section. --- docs/source/howto/workflows/index.md | 20 ++++++++++++++++++++ 1 file changed, 20 insertions(+) diff --git a/docs/source/howto/workflows/index.md b/docs/source/howto/workflows/index.md index 1b88f4f27..c5418d3be 100644 --- a/docs/source/howto/workflows/index.md +++ b/docs/source/howto/workflows/index.md @@ -2,6 +2,26 @@ # Workflows +## Default parameters + +The AiiDA Quantum ESPRESSO plugin comes with a set of tested protocols. These protocols define default input parameters for different levels of precision. This concept enables the initialization of a pre-populated `builder` for most of the different `WorkChain`s, which can be obtained by calling the `get_builder_from_protocol` method. + +The following example shows the working principle for the `PwBaseWorkChain`: + +``` +# code and structure are the mandatory input arguments + +builder = PwBaseWorkChain.get_builder_from_protocol( + code=pw_code, # load your pw-code + structure=structure, # provide your input structure here +) + +``` +We refer to the documentation of the {{ get_builder_from_protocol }} method for further details about additional default input arguments. + + + + ```{toctree} :maxdepth: 1