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diff --git a/docs/source/development/plugin.rst b/docs/source/development/plugin.rst
index 3c800a6db..4dcf5f157 100644
--- a/docs/source/development/plugin.rst
+++ b/docs/source/development/plugin.rst
@@ -6,104 +6,188 @@ Create your plugin
A QuantumESPRESSO app plugin will typically register new panels (setting, result), and workchain to extend the app's functionality.
-
Your First Plugin
================================
-Here is the an example plugin to print the formula of the input structure:
+Here is the an example plugin to calculate the equation of state (EOS) of a material.
+This plugin will register the following items:
+
+- Outline
+- Setting
+- Result
+- Workchain
+
+Let's go through each item in detail.
Outline
-----------------------
-A :class:`~aiidalab_qe.common.panel.Outline` widget can add an item in the properties section of the workflow panel.
-In this example, we add the ``Hello World`` outline.
+A :class:`~aiidalab_qe.common.panel.Outline` widget can add an item, as a checkbox, in the properties section of the workflow panel in the configuration step.
+You only need to set the title of the outline.
.. code-block:: python
from aiidalab_qe.common.panel import OutlinePanel
- class Outline(OutlinePanel):
- title = "Hello World"
+ class EosOutline(OutlinePanel):
+ title = "Equation of State (EOS)"
-The outline is a checkbox, as shown below.
+The ``EOS`` outline is shown below.
.. image:: ../_static/images/plugin_outline.png
:align: center
Setting
-----------------------
-A setting :class:`~aiidalab_qe.common.panel.Panel` widget will register a new panel in the configuration step, e.g. the ``Hello world`` panel.
+A setting :class:`~aiidalab_qe.common.panel.Panel` widget will register a new panel in the configuration step, e.g. the ``EOS setting`` panel.
.. image:: ../_static/images/plugin_setting.png
-In this class, you can add widgets to the GUI.
-The values of these widgets will be used in the WorkChain.
-you need to override the the following methods:
+In this panel, you can add widgets to set the input parameters for the plugin's WorkChain.
+For example, a ``FloatText`` widget to set the scale of the structure, and a ``IntText`` widget to set the number of points.
+Beside, you need to override the the following methods:
-- ``get_panel_value`` method to tell the app how to use the values from the widgets.
-- ``set_panel_value`` method to tell the app how to reload the panel values from the previous calculation.
-- ``reset`` method to reset the panel to the default values.
+- ``get_panel_value`` to tell the app how to get the values from the widgets.
+- ``set_panel_value`` to tell the app how to reload the panel values from the previous calculation.
+- ``reset`` to reset the panel to the default values.
.. code-block:: python
+ import ipywidgets as ipw
from aiidalab_qe.common.panel import Panel
class Setting(Panel):
- """"""
- title = "Hello world"
+
+ title = "EOS Settings"
def __init__(self, **kwargs):
- self.name = ipw.Text(value="", description="Your name:")
- self.children = [self.name]
+ self.settings_title = ipw.HTML(
+ """
+
Settings
"""
+ )
+ self.settings_help = ipw.HTML(
+ """
+ Please set the value of scale and number of points.
+
"""
+ )
+ self.scale = ipw.FloatText(
+ value=0.05,
+ description="Scale:",
+ disabled=False,
+ style={"description_width": "initial"},
+ )
+ self.npoint = ipw.IntText(
+ value=5,
+ description="Npoint:",
+ disabled=False,
+ style={"description_width": "initial"},
+ )
+
+ self.children=[
+ self.settings_title,
+ self.settings_help,
+ self.scale,
+ self.npoint,
+ ]
super().__init__(**kwargs)
def get_panel_value(self):
- """Get the panel value"""
- return {"name": Str(self.name.value)}
+ """Return a dictionary with the input parameters for the plugin."""
+ return {
+ "scale": self.scale.value,
+ "npoint": self.npoint.value,
+ }
def set_panel_value(self, input_dict):
- """Set the panel value"""
- self.name.value = input_dict.get("name", 1)
+ """Set a dictionary with the input parameters for the plugin."""
+ self.scale.value = input_dict.get("scale", 0.05)
+ self.npoint.value = input_dict.get("npoint", 5)
def reset(self):
- """Reset the panel"""
- self.name.value = ""
+ """Reset the input fields."""
+ self.scale.value = 0.05
+ self.npoint.value = 5
Result
-----------------------
-A :class:`~aiidalab_qe.common.panel.ResultPanel` will register a new panel in the results step. The ``Hello world`` panel is shown below:
+A :class:`~aiidalab_qe.common.panel.ResultPanel` widget will register a new panel in the results step.
+The ``EOS`` panel is shown below:
.. image:: ../_static/images/plugin_result.png
-In this class, you need to:
+In this widget, you need to:
- specify the `workchain_labels` to tell the app which workchains the panel is intended for.
- implement the ``_update_view`` method to tell the app how to show the results of the workchain.
-The output of the workchain will be stored in ``self.outputs.hello_world``.
-For example, the ``name`` and ``structure`` are the outputs of the ``HelloWorldWorkChain``.
+The output of the workchain will be stored in ``self.outputs.plugin_name``.
+For example, you can access the ``output_parameters`` output of the ``EOSWorkChain`` by ``self.outputs.eos.output_parameters``.
.. code-block:: python
from aiidalab_qe.common.panel import ResultPanel
+ import ipywidgets as ipw
+
class Result(ResultPanel):
- title = "Hello world"
- workchain_labels = ["hello_world"]
+ title = "EOS"
+ workchain_labels = ["eos"]
+
+ def __init__(self, node=None, **kwargs):
+ super().__init__(node=node, identifier="eos", **kwargs)
def _update_view(self):
- name = self.outputs.hello_world.name.value
- formula = self.outputs.hello_world.structure.get_formula()
+ import plotly.graph_objects as go
+ from ase.eos import EquationOfState
+ # init figure
+ g = go.FigureWidget(
+ layout=go.Layout(
+ title=dict(text="Equation of State"),
+ barmode="overlay",
+ )
+ )
+ g.layout.xaxis.title = "Volume (A^3)"
+ g.layout.yaxis.title = "Energy (eV)"
+ # get the output parameters
+ eos = self.outputs.eos.output_parameters.get_dict()
+ volumes = eos["volumes"]
+ energies = eos["energies"]
+ eos = EquationOfState(volumes, energies, eos="birchmurnaghan")
+ v0, e0, B = eos.fit()
+ plotdata = eos.getplotdata()
+ g.add_scatter(x=volumes, y=energies, mode="markers", marker=dict(size=10), name="DFT")
+ g.add_scatter(x=plotdata[4], y=plotdata[5], mode="lines", name="Birch-Murnaghan")
+ #
self.summary_view = ipw.HTML(
- f"""
Hello {name}
The input structure is: {formula} """.format()
+ """
+
Parameters
+
+
+ | V0 |
+ {:1.3f} |
+
+
+ | E0 |
+ {:1.3f} |
+
+
+ | B |
+ {:1.3f} |
+
+
+