From 2987b65fabc0ee6fc481def38a97876cae72e0b9 Mon Sep 17 00:00:00 2001 From: superstar54 Date: Fri, 8 Sep 2023 08:47:09 +0000 Subject: [PATCH 01/22] add plugin page --- docs/source/_static/images/plugin_example.png | Bin 0 -> 24390 bytes docs/source/_static/images/plugin_outline.png | Bin 0 -> 19015 bytes docs/source/_static/images/plugin_result.png | Bin 0 -> 9979 bytes docs/source/_static/images/plugin_setting.png | Bin 0 -> 7172 bytes docs/source/development/index.rst | 12 ++ docs/source/development/plugin.rst | 112 ++++++++++++++++++ docs/source/index.rst | 18 +++ 7 files changed, 142 insertions(+) create mode 100644 docs/source/_static/images/plugin_example.png create mode 100644 docs/source/_static/images/plugin_outline.png create mode 100644 docs/source/_static/images/plugin_result.png create mode 100644 docs/source/_static/images/plugin_setting.png create mode 100644 docs/source/development/index.rst create mode 100644 docs/source/development/plugin.rst diff --git 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Hello {name}

The input structure is: {formula} """.format() + ) + self.children = [ipw.HBox(children=[self.summary_view])] + + +**WorkChain**, it will be loaded into the QeApp workchain. One needs to implement a `get_builder` function to extract the input parameters for the sub-workchain. + +.. code-block:: python + + def get_builder(codes, structure, parameters): + """Get the workchain specific parameters + """ + parameters = parameters.get("hello_world", {}) + builder = HelloWorldWorkChain.get_builder_from_protocol( + codes=codes, + structure=structure, + parameters=parameters, + ) + return builder + + + workchain_and_builder = [HelloWorldWorkChain, get_builder] + +**Entry point**, here is the entry point for this plugin. One needs to add it to `entry_points` inside the setup file. + +.. code-block:: python + + hello_world ={ + "outline": Outline, + "setting": Setting, + "workchain": workchain_and_builder, + "result": Result, + } + + +.. code-block:: python + + entry_points={ + "aiidalab_qe.properties": [ + "hello_world = aiidalab_qe_hello_world:hello_world", + ], + }, + +Note: one plugin does not need to register all the items (settings, workchain, results). The panel in each step is pluggable, which means you could only register one item in a plugin. For example, you can only add a new `Structure` panel in Step 1 without doing any property calculation. + +You can add this plugin as a folder in the QeApp package, or create a new package for it. + +**Bringing It All Together**, You can find all the code above in this [github repository](https://github.com/superstar54/aiidalab-qe-hello-world). diff --git a/docs/source/index.rst b/docs/source/index.rst index 816f5010..c7ffcf5e 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -78,6 +78,23 @@ Welcome Page To the how-to guides + .. grid-item-card:: Development + :text-align: center + :shadow: md + + Learn how to develop the app + + ++++ + + .. button-ref:: development/index + :ref-type: doc + :click-parent: + :expand: + :color: primary + :outline: + + To the development guide + .. grid-item-card:: Report an Issue :text-align: center :shadow: md @@ -102,6 +119,7 @@ Welcome Page installation/index tutorials/index howto/index + development/index report_issue ---- From 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z3)1w*?M*sSYsKX2|9o8V8aVvLc=Bn{lOkXTv<>WyKH$dc4{GfD9wq`OT=eBd zJ|7D{`*l8Ok{Jjl=KFWAhKEVhcBqFLG%LW3Jy1XmsNjYF?8-k9_UJ#Tc)$Pzp00i_ I>zopr04yEUr2qf` literal 0 HcmV?d00001 diff --git a/docs/source/development/index.rst b/docs/source/development/index.rst index a1facebb..e0107fe2 100644 --- a/docs/source/development/index.rst +++ b/docs/source/development/index.rst @@ -1,7 +1,7 @@ .. _develop-apps: ################### -App developer guide +Developer guide ################### This guide explains how to get started with developing apps. diff --git a/docs/source/development/plugin.rst b/docs/source/development/plugin.rst index 785daddb..5bf5952f 100644 --- a/docs/source/development/plugin.rst +++ b/docs/source/development/plugin.rst @@ -4,6 +4,15 @@ Create your plugin ************************ +Quantum ESPRESSO app (QeApp) uses the Wizards UI, which divides one calculation into four steps. Each step may contain several sections (panels), as shown below. + +.. image:: ../_static/images/plugin_step.png + +The plugin design make the QeApp more modularized, and pluggable. So the developer can maintain their plugin as a separate folder in the QeApp (even a separate pakcage). + +How to write a QeApp Plugin? +================================ + A QeApp plugin will typically register panels (setting, result), and workchain. To give an example, here is the simplest plugin to print the formula of the input structure: **Outline**, it will be shown as a checkbox in the workflow panel, as shown below. From 04f94b068e37baeec0386b3d19111dc01347f39e Mon Sep 17 00:00:00 2001 From: superstar54 Date: Fri, 8 Sep 2023 14:56:58 +0000 Subject: [PATCH 03/22] update intro --- docs/source/development/plugin.rst | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/docs/source/development/plugin.rst b/docs/source/development/plugin.rst index 5bf5952f..ba6d5f5a 100644 --- a/docs/source/development/plugin.rst +++ b/docs/source/development/plugin.rst @@ -8,12 +8,12 @@ Quantum ESPRESSO app (QeApp) uses the Wizards UI, which divides one calculation .. image:: ../_static/images/plugin_step.png -The plugin design make the QeApp more modularized, and pluggable. So the developer can maintain their plugin as a separate folder in the QeApp (even a separate pakcage). +A QeApp plugin will typically register new panels (setting, result), and workchain to extend the app's functionality. The plugin design make the QeApp more modularized, and pluggable. So the developer can maintain their plugin as a separate folder in the QeApp (even a separate pakcage). -How to write a QeApp Plugin? +Your First Add-on ================================ -A QeApp plugin will typically register panels (setting, result), and workchain. To give an example, here is the simplest plugin to print the formula of the input structure: +Here is the simplest plugin to print the formula of the input structure: **Outline**, it will be shown as a checkbox in the workflow panel, as shown below. From 013ede36107d09bd69c0b6d3dd1a232ea7f6e1db Mon Sep 17 00:00:00 2001 From: superstar54 Date: Fri, 8 Sep 2023 14:58:06 +0000 Subject: [PATCH 04/22] udpate index page --- docs/source/development/index.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/source/development/index.rst b/docs/source/development/index.rst index e0107fe2..4179e1a6 100644 --- a/docs/source/development/index.rst +++ b/docs/source/development/index.rst @@ -4,7 +4,7 @@ Developer guide ################### -This guide explains how to get started with developing apps. +This guide explains how to extend the functionality of the app. .. toctree:: :maxdepth: 1 From 2c707f420a857502929db39f468a0efa415c26ba Mon Sep 17 00:00:00 2001 From: superstar54 Date: Fri, 15 Sep 2023 14:07:16 +0000 Subject: [PATCH 05/22] update workchain --- docs/source/development/plugin.rst | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/docs/source/development/plugin.rst b/docs/source/development/plugin.rst index ba6d5f5a..c285ed32 100644 --- a/docs/source/development/plugin.rst +++ b/docs/source/development/plugin.rst @@ -92,7 +92,10 @@ Here is the simplest plugin to print the formula of the input structure: return builder - workchain_and_builder = [HelloWorldWorkChain, get_builder] + workchain_and_builder = { + "workchain": HelloWorldWorkChain, + "get_builder": get_builder, + } **Entry point**, here is the entry point for this plugin. One needs to add it to `entry_points` inside the setup file. From ef54a03513b91cb6e3d1034ab6e29c7343e691dd Mon Sep 17 00:00:00 2001 From: superstar54 Date: Wed, 20 Sep 2023 14:17:12 +0000 Subject: [PATCH 06/22] update doc --- docs/source/development/plugin.rst | 24 ++++++++++++++++++------ 1 file changed, 18 insertions(+), 6 deletions(-) diff --git a/docs/source/development/plugin.rst b/docs/source/development/plugin.rst index c285ed32..9a7c4937 100644 --- a/docs/source/development/plugin.rst +++ b/docs/source/development/plugin.rst @@ -15,7 +15,12 @@ Your First Add-on Here is the simplest plugin to print the formula of the input structure: -**Outline**, it will be shown as a checkbox in the workflow panel, as shown below. +Outline +----------------------- +The **Outline** will be shown as a checkbox in the `Properties` section of the workflow panel, as shown below, the ``Hello World``. + +.. image:: ../_static/images/plugin_outline.png + .. code-block:: python @@ -25,12 +30,13 @@ Here is the simplest plugin to print the formula of the input structure: title = "Hello World" -.. image:: ../_static/images/plugin_outline.png -**Setting**, it will register a new panel in the configuration Step. In this class, one needs to implement the `get_panel_value` and `load_panel_value` methods to tell QeApp how to handle the panel values. +Setting +----------------------- +it will register a new panel in the configuration Step. In this class, one needs to implement the `get_panel_value` and `load_panel_value` methods to tell QeApp how to handle the panel values. .. image:: ../_static/images/plugin_setting.png @@ -54,7 +60,9 @@ Here is the simplest plugin to print the formula of the input structure: def load_panel_value(self, input_dict): self.name.value = input_dict.get("name", 1) -**Result**, it will register a new panel in the Results Step. In this class, one needs to implement the `_update_view` method to tell QeApp how to show the outputs of the workchain. +Result +----------------------- +it will register a new panel in the Results Step. In this class, one needs to implement the `_update_view` method to tell QeApp how to show the outputs of the workchain. .. image:: ../_static/images/plugin_result.png @@ -76,7 +84,9 @@ Here is the simplest plugin to print the formula of the input structure: self.children = [ipw.HBox(children=[self.summary_view])] -**WorkChain**, it will be loaded into the QeApp workchain. One needs to implement a `get_builder` function to extract the input parameters for the sub-workchain. +WorkChain +----------------------- +It will be loaded into the QeApp workchain. One needs to implement a `get_builder` function to extract the input parameters for the sub-workchain. .. code-block:: python @@ -97,7 +107,9 @@ Here is the simplest plugin to print the formula of the input structure: "get_builder": get_builder, } -**Entry point**, here is the entry point for this plugin. One needs to add it to `entry_points` inside the setup file. +Entry point +----------------------- +Here is the entry point for this plugin. One needs to add it to `entry_points` inside the setup file. .. code-block:: python From 81ce87167e99bc5d944c23aa3084befb0189ef68 Mon Sep 17 00:00:00 2001 From: superstar54 Date: Wed, 20 Sep 2023 16:27:55 +0000 Subject: [PATCH 07/22] add architecture --- docs/source/development/architecture.rst | 36 ++++++++++++++++++++++++ docs/source/development/index.rst | 3 +- docs/source/development/plugin.rst | 8 +----- 3 files changed, 39 insertions(+), 8 deletions(-) create mode 100644 docs/source/development/architecture.rst diff --git a/docs/source/development/architecture.rst b/docs/source/development/architecture.rst new file mode 100644 index 00000000..e414f4eb --- /dev/null +++ b/docs/source/development/architecture.rst @@ -0,0 +1,36 @@ +.. _develop:create-plugin: + +************************ +Architecture +************************ + +Wizards UI +========== + +Quantum ESPRESSO app (QeApp) uses the Wizards UI, which divides one calculation into four steps. Each step may contain several sections (panels), as shown below. + +.. image:: ../_static/images/plugin_step.png + +Parameter trasfer between steps +------------------------------- +In each step, user can set the parameters in the panels. The parameters are generated and stored as a value (e.g. Structure or dictionary), which is passed to the next step by linking it to the cooresponding trailet of the step. For example, the ``confirmed_structure`` of step 1 is linked to the ``input_structure`` trailet of step 2. + +.. code:: python + + ipw.dlink( + (self.structure_selection_step, "confirmed_structure"), + (self.submit_qe_app_work_chain_step, "input_structure"), + ) + + +Plugin +====== +QeApp supports run multiple properties (bands, pdos, etc) calculations in one app. Take into account the following facts: + +- the configuration for a property calculation has its settings unrelated to other properties. +- the sub-workchain of the properties can be run independently. +- the analysis of the results of the properties is also independent. + +Thus, we can divide the App into several small groups, and each group is responsible for one property calculation. For example, we could create a group for the `PDOS` property, which includes its settings, workchain, and result analysis. The `PDOS` group is only loaded when the user selects to run the `PDOS` property + +A QeApp plugin will typically register new panels (setting, result), and workchain to extend the app's functionality. The plugin design make the QeApp more modularized, and pluggable. So the developer can maintain their plugin as a separate folder in the QeApp (even a separate pakcage). diff --git a/docs/source/development/index.rst b/docs/source/development/index.rst index 4179e1a6..9af1cc6a 100644 --- a/docs/source/development/index.rst +++ b/docs/source/development/index.rst @@ -9,4 +9,5 @@ This guide explains how to extend the functionality of the app. .. toctree:: :maxdepth: 1 - plugin.rst + architecture + plugin diff --git a/docs/source/development/plugin.rst b/docs/source/development/plugin.rst index 9a7c4937..2cb884cb 100644 --- a/docs/source/development/plugin.rst +++ b/docs/source/development/plugin.rst @@ -4,11 +4,8 @@ Create your plugin ************************ -Quantum ESPRESSO app (QeApp) uses the Wizards UI, which divides one calculation into four steps. Each step may contain several sections (panels), as shown below. +A QeApp plugin will typically register new panels (setting, result), and workchain to extend the app's functionality. -.. image:: ../_static/images/plugin_step.png - -A QeApp plugin will typically register new panels (setting, result), and workchain to extend the app's functionality. The plugin design make the QeApp more modularized, and pluggable. So the developer can maintain their plugin as a separate folder in the QeApp (even a separate pakcage). Your First Add-on ================================ @@ -31,9 +28,6 @@ The **Outline** will be shown as a checkbox in the `Properties` section of the w - - - Setting ----------------------- it will register a new panel in the configuration Step. In this class, one needs to implement the `get_panel_value` and `load_panel_value` methods to tell QeApp how to handle the panel values. From 3314b0b993ebc0d62bdc5d958172d5ebed7d51e4 Mon Sep 17 00:00:00 2001 From: superstar54 Date: Thu, 21 Sep 2023 09:23:37 +0000 Subject: [PATCH 08/22] update parameters --- docs/source/development/architecture.rst | 23 +++++++++++++++++------ 1 file changed, 17 insertions(+), 6 deletions(-) diff --git a/docs/source/development/architecture.rst b/docs/source/development/architecture.rst index e414f4eb..aad62b8f 100644 --- a/docs/source/development/architecture.rst +++ b/docs/source/development/architecture.rst @@ -11,26 +11,37 @@ Quantum ESPRESSO app (QeApp) uses the Wizards UI, which divides one calculation .. image:: ../_static/images/plugin_step.png -Parameter trasfer between steps +Parameter transfer between steps ------------------------------- -In each step, user can set the parameters in the panels. The parameters are generated and stored as a value (e.g. Structure or dictionary), which is passed to the next step by linking it to the cooresponding trailet of the step. For example, the ``confirmed_structure`` of step 1 is linked to the ``input_structure`` trailet of step 2. +Data is passed to the next step by linking it to the corresponding trailet of the step. For example, the ``confirmed_structure`` of step 1 is linked to the ``input_structure`` trailet of step 2. .. code:: python ipw.dlink( (self.structure_selection_step, "confirmed_structure"), - (self.submit_qe_app_work_chain_step, "input_structure"), + (self.configure_qe_app_work_chain_step, "input_structure"), ) +In the configuration step, there are several panels. The parameters from these panels are generated and stored as a dictionary, which is linked to the ``input_parameters`` trailet of the next submit step. The dictionary has the following structure: + +.. code:: python + + { + "workchain": {...}, + "advanced": {...}, + "bands": {...}, + "plugin_1": {...}, + ... + } Plugin ====== -QeApp supports run multiple properties (bands, pdos, etc) calculations in one app. Take into account the following facts: +QeApp supports runing multiple properties (bands, pdos, etc) calculations in one app. Take into account the following facts: - the configuration for a property calculation has its settings unrelated to other properties. - the sub-workchain of the properties can be run independently. - the analysis of the results of the properties is also independent. -Thus, we can divide the App into several small groups, and each group is responsible for one property calculation. For example, we could create a group for the `PDOS` property, which includes its settings, workchain, and result analysis. The `PDOS` group is only loaded when the user selects to run the `PDOS` property +Thus, we can divide the App into several small groups, each responsible for one property calculation. For example, we could create a PDOS property group, including its settings, workchain, and result analysis. The PDOS group is only loaded when the user selects to run the PDOS property. -A QeApp plugin will typically register new panels (setting, result), and workchain to extend the app's functionality. The plugin design make the QeApp more modularized, and pluggable. So the developer can maintain their plugin as a separate folder in the QeApp (even a separate pakcage). +A QeApp plugin will typically register new panels (setting, result), and workchain to extend the app's functionality. The plugin design makes the QeApp more modularized and pluggable. So the developer can maintain their plugin as a separate folder in the QeApp (even a separate package). 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Hello {name}

The input structure is: {formula} """.format() ) self.children = [ipw.HBox(children=[self.summary_view])] -WorkChain +WorkChain and Builder ----------------------- -It will be loaded into the QeApp workchain. One needs to implement a `get_builder` function to extract the input parameters for the sub-workchain. +One needs to implement a ``get_builder`` function to tell QeApp how to use the input parameters from the GUI. Then register the workchain and builder in the `workchain_and_builder` dict, so that the QeApp can load them. .. code-block:: python @@ -95,7 +104,7 @@ It will be loaded into the QeApp workchain. One needs to implement a `get_builde ) return builder - + # register the workchain and builder workchain_and_builder = { "workchain": HelloWorldWorkChain, "get_builder": get_builder, @@ -103,10 +112,11 @@ It will be loaded into the QeApp workchain. One needs to implement a `get_builde Entry point ----------------------- -Here is the entry point for this plugin. One needs to add it to `entry_points` inside the setup file. +Finally, one needs to register the entry point of the plugin. Here is the entry point for this plugin. .. code-block:: python + # this is the entry point of the plugin hello_world ={ "outline": Outline, "setting": Setting, @@ -114,6 +124,7 @@ Here is the entry point for this plugin. One needs to add it to `entry_points` i "result": Result, } +One needs to add the path of ``hello_world`` to ``entry_points`` inside the setup file. .. code-block:: python @@ -123,8 +134,10 @@ Here is the entry point for this plugin. One needs to add it to `entry_points` i ], }, -Note: one plugin does not need to register all the items (settings, workchain, results). The panel in each step is pluggable, which means you could only register one item in a plugin. For example, you can only add a new `Structure` panel in Step 1 without doing any property calculation. +Note: one plugin does not need to register all the items (settings, workchain, results). The panel in each step is pluggable, which means you could only register one item in a plugin. For example, you can only add a new `Result` panel without doing any property calculation. You can add this plugin as a folder in the QeApp package, or create a new package for it. -**Bringing It All Together**, You can find all the code above in this [github repository](https://github.com/superstar54/aiidalab-qe-hello-world). +**Bringing It All Together**, You can find all the code above in this github repository: https://github.com/superstar54/aiidalab-qe-hello-world + +QeApp comes with built-in plugins, which can be found in the ``aiidalab_qe`` package. You can also use them as examples to create your own plugins. From ed7fb612c105e1221e9ed3fe01df96783f4fe217 Mon Sep 17 00:00:00 2001 From: superstar54 Date: Sat, 7 Oct 2023 13:59:09 +0000 Subject: [PATCH 10/22] add detail parameters --- docs/source/development/architecture.rst | 25 ++++++++++++--- docs/source/development/plugin.rst | 39 +++++++++++++++++++++++- 2 files changed, 59 insertions(+), 5 deletions(-) diff --git a/docs/source/development/architecture.rst b/docs/source/development/architecture.rst index e62c77bd..4694a8cb 100644 --- a/docs/source/development/architecture.rst +++ b/docs/source/development/architecture.rst @@ -27,11 +27,28 @@ In the configuration step, there are several panels. The parameters from these p .. code:: python { - "workchain": {...}, - "advanced": {...}, - "bands": {...}, + "workchain": { + "protocol": "fast", + "relax_type": "positions", + "properties": ["bands", "pdos", "relax"], + "spin_type": "none", + "electronic_type": "insulator", + }, + "advanced": { + "initial_magnetic_moments": None, + "pw": { + "parameters": { + "SYSTEM": {"ecutwfc": 30.0, "ecutrho": 240.0, "tot_charge": 0.0} + }, + "pseudos": {"Si": "eaef3352-2b0e-4205-b404-e6565a88aec8"}, + }, + "pseudo_family": "SSSP/1.2/PBEsol/efficiency", + "kpoints_distance": 0.5, + }, + "bands": {"kpath_2d": "hexagonal"}, + "pdos": {...}, "plugin_1": {...}, - ... + "plugin_2": {...}, } Plugin diff --git a/docs/source/development/plugin.rst b/docs/source/development/plugin.rst index ec265f26..5fbd2a20 100644 --- a/docs/source/development/plugin.rst +++ b/docs/source/development/plugin.rst @@ -89,7 +89,40 @@ In this class, one needs to implement the ``_update_view`` method to tell QeApp WorkChain and Builder ----------------------- -One needs to implement a ``get_builder`` function to tell QeApp how to use the input parameters from the GUI. Then register the workchain and builder in the `workchain_and_builder` dict, so that the QeApp can load them. +One needs to implement a ``get_builder`` function to tell QeApp how to use the input parameters from the GUI. + +The `parameters` passed to the `get_builder` function has the following structure: + +.. code:: python + + { + "workchain": { + "protocol": "fast", + "relax_type": "positions", + "properties": ["bands", "pdos", "relax"], + "spin_type": "none", + "electronic_type": "insulator", + }, + "advanced": { + "initial_magnetic_moments": None, + "pw": { + "parameters": { + "SYSTEM": {"ecutwfc": 30.0, "ecutrho": 240.0, "tot_charge": 0.0} + }, + "pseudos": {"Si": "eaef3352-2b0e-4205-b404-e6565a88aec8"}, + }, + "pseudo_family": "SSSP/1.2/PBEsol/efficiency", + "kpoints_distance": 0.5, + }, + "bands": {"kpath_2d": "hexagonal"}, + "pdos": {...}, + "hello_world": {...}, + "plugin_1": {...}, + } + +One needs to decide which parameters are needed for the workchain, and how to use them. For example, the ``HelloWorldWorkChain`` needs the ``name`` parameter, which is defined in the ``Setting`` panel. The ``get_builder`` function will return a ``builder`` for the ``HelloWorldWorkChain``. The ``builder`` will be used to submit the workchain. + + .. code-block:: python @@ -104,6 +137,10 @@ One needs to implement a ``get_builder`` function to tell QeApp how to use the i ) return builder +Then register the workchain and builder in the `workchain_and_builder` dict, so that the QeApp can load them. + +.. code-block:: python + # register the workchain and builder workchain_and_builder = { "workchain": HelloWorldWorkChain, From 7ddf675e4b105dd60aa0e956193589a75fa1996b Mon Sep 17 00:00:00 2001 From: superstar54 Date: Tue, 10 Oct 2023 08:12:16 +0000 Subject: [PATCH 11/22] add `reset` example --- docs/source/development/plugin.rst | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/docs/source/development/plugin.rst b/docs/source/development/plugin.rst index 5fbd2a20..0ed69995 100644 --- a/docs/source/development/plugin.rst +++ b/docs/source/development/plugin.rst @@ -40,7 +40,7 @@ A :class:`~aiidalab_qe.common.panel.Panel` will register a new panel in the con .. image:: ../_static/images/plugin_setting.png -In this class, one can add widgets (e.g, Float, Int) to the GUI. The values of these widgets will be used in the WorkChain. One needs to override the ``get_panel_value`` to tell QeApp how to use the values from the widgets. One also need to override the ``set_panel_value`` methods to tell QeApp how to reload the panel values. +In this class, one can add widgets (e.g, Float, Int) to the GUI. The values of these widgets will be used in the WorkChain. One needs to override the ``get_panel_value`` method to tell QeApp how to use the values from the widgets. One also need to override the ``set_panel_value`` method to tell QeApp how to reload the panel values from previous calculation, and the ``reset`` method to reset the panel to the default values. .. code-block:: python @@ -56,11 +56,17 @@ In this class, one can add widgets (e.g, Float, Int) to the GUI. The values of t super().__init__(**kwargs) def get_panel_value(self): + """Get the panel value""" return {"name": Str(self.name.value)} def set_panel_value(self, input_dict): + """Set the panel value""" self.name.value = input_dict.get("name", 1) + def reset(self): + """Reset the panel""" + self.name.value = "" + Result ----------------------- A :class:`~aiidalab_qe.common.panel.ResultPanel` will register a new panel in the Results Step, e.g. the ``Hello workd`` panel. From 58cc5e27ab2b8c614e4925e45770c224a902f73b Mon Sep 17 00:00:00 2001 From: superstar54 Date: Thu, 12 Oct 2023 08:14:41 +0000 Subject: [PATCH 12/22] break lines --- docs/source/development/architecture.rst | 29 +++++++++++++++++++----- 1 file changed, 23 insertions(+), 6 deletions(-) diff --git a/docs/source/development/architecture.rst b/docs/source/development/architecture.rst index 4694a8cb..cdc78bb2 100644 --- a/docs/source/development/architecture.rst +++ b/docs/source/development/architecture.rst @@ -7,13 +7,16 @@ Architecture Wizards UI ========== -Quantum ESPRESSO app (QeApp) uses the Wizards UI, which divides one calculation into four steps. Each step may contain several sections (panels), as shown below. +Quantum ESPRESSO app (QeApp) uses the Wizards UI, which divides one calculation into four steps. +Each step may contain several sections (panels), as shown below. .. image:: ../_static/images/plugin_step.png Parameter transfer between steps --------------------------------- -Data is passed to the next step by linking it to the corresponding trailet of the step. For example, the ``confirmed_structure`` of step 1 is linked to the ``input_structure`` trailet of step 2. + +Data is passed to the next step by linking it to the corresponding trailet of the step. +For example, the ``confirmed_structure`` of step 1 is linked to the ``input_structure`` trailet of step 2. .. code:: python @@ -22,7 +25,10 @@ Data is passed to the next step by linking it to the corresponding trailet of th (self.configure_qe_app_work_chain_step, "input_structure"), ) -In the configuration step, there are several panels. The parameters from these panels are generated and stored as a dictionary, which is linked to the ``input_parameters`` trailet of the next submit step. The dictionary has the following structure: +In the configuration step, there are several panels. +The parameters from these panels are generated and stored as a dictionary, +which is linked to the ``input_parameters`` trailet of the next submit step. +The dictionary has the following structure: .. code:: python @@ -53,12 +59,23 @@ In the configuration step, there are several panels. The parameters from these p Plugin ====== -QeApp supports runing multiple properties (bands, pdos, etc) calculations in one app. Take into account the following facts: + +QeApp supports runing multiple properties (bands, pdos, etc) calculations in one app. +Take into account the following facts: - the configuration for a property calculation has its settings unrelated to other properties. - the sub-workchain of the properties can be run independently. - the analysis of the results of the properties is also independent. -Thus, we can develop a property separately and integrate it into the QeApp as a plugin. Each plugin resposible for one property calculation. For example, we could create a PDOS plugin, including its settings, workchain, and result analysis. The GUI of the PDOS plugin is only loaded when the user selects to run the PDOS property. +Thus, we can develop a property separately and integrate it into the QeApp as a plugin. +Each plugin resposible for one property calculation. +For example, we could create a PDOS plugin, including its settings, workchain, and result analysis. +The GUI of the PDOS plugin is only loaded when the user selects to run the PDOS property. +Here is an example, that two new setting panels are shown when the user selects to run the properties. + +.. figure:: ../_static/images/plugin_example.png + -A QeApp plugin will typically register new panels (setting, result), and workchain to extend the app's functionality. The plugin design makes the QeApp more modularized and pluggable. So the developer can maintain their plugin as a separate folder in the QeApp (even a separate package). +A QeApp plugin will typically register new panels (setting, result), and workchain to extend the app's functionality. +The plugin design makes the QeApp more modularized and pluggable. +So the developer can maintain their plugin as a separate folder in the QeApp (even a separate package). From 9e4b25f957818e963d66569438b398cc25480912 Mon Sep 17 00:00:00 2001 From: superstar54 Date: Thu, 12 Oct 2023 08:15:43 +0000 Subject: [PATCH 13/22] break lines --- docs/source/development/plugin.rst | 23 +++++++++++++++++------ 1 file changed, 17 insertions(+), 6 deletions(-) diff --git a/docs/source/development/plugin.rst b/docs/source/development/plugin.rst index 0ed69995..cf062c3d 100644 --- a/docs/source/development/plugin.rst +++ b/docs/source/development/plugin.rst @@ -14,7 +14,8 @@ Here is the simplest plugin to print the formula of the input structure: Outline ----------------------- -A :class:`~aiidalab_qe.common.panel.Outline` will add a item in the properties section of the workflow panel. For this example we'll add the ``Hello World`` item, as shown below. +A :class:`~aiidalab_qe.common.panel.Outline` will add a item in the properties section of the workflow panel. +For this example we'll add the ``Hello World`` item, as shown below. .. image:: ../_static/images/plugin_outline.png @@ -40,7 +41,10 @@ A :class:`~aiidalab_qe.common.panel.Panel` will register a new panel in the con .. image:: ../_static/images/plugin_setting.png -In this class, one can add widgets (e.g, Float, Int) to the GUI. The values of these widgets will be used in the WorkChain. One needs to override the ``get_panel_value`` method to tell QeApp how to use the values from the widgets. One also need to override the ``set_panel_value`` method to tell QeApp how to reload the panel values from previous calculation, and the ``reset`` method to reset the panel to the default values. +In this class, one can add widgets (e.g, Float, Int) to the GUI. +The values of these widgets will be used in the WorkChain. +One needs to override the ``get_panel_value`` method to tell QeApp how to use the values from the widgets. +One also need to override the ``set_panel_value`` method to tell QeApp how to reload the panel values from previous calculation, and the ``reset`` method to reset the panel to the default values. .. code-block:: python @@ -74,7 +78,9 @@ A :class:`~aiidalab_qe.common.panel.ResultPanel` will register a new panel in t .. image:: ../_static/images/plugin_result.png -In this class, one needs to implement the ``_update_view`` method to tell QeApp how to show the results of the workchain. The output of the workchain will be stored in ``self.outputs``. For example, the ``name`` and ``structure`` are the outputs of the ``HelloWorldWorkChain``. +In this class, one needs to implement the ``_update_view`` method to tell QeApp how to show the results of the workchain. +The output of the workchain will be stored in ``self.outputs``. +For example, the ``name`` and ``structure`` are the outputs of the ``HelloWorldWorkChain``. .. code-block:: python @@ -126,7 +132,10 @@ The `parameters` passed to the `get_builder` function has the following structur "plugin_1": {...}, } -One needs to decide which parameters are needed for the workchain, and how to use them. For example, the ``HelloWorldWorkChain`` needs the ``name`` parameter, which is defined in the ``Setting`` panel. The ``get_builder`` function will return a ``builder`` for the ``HelloWorldWorkChain``. The ``builder`` will be used to submit the workchain. +One needs to decide which parameters are needed for the workchain, and how to use them. +For example, the ``HelloWorldWorkChain`` needs the ``name`` parameter, which is defined in the ``Setting`` panel. +The ``get_builder`` function will return a ``builder`` for the ``HelloWorldWorkChain``. +The ``builder`` will be used to submit the workchain. @@ -177,10 +186,12 @@ One needs to add the path of ``hello_world`` to ``entry_points`` inside the setu ], }, -Note: one plugin does not need to register all the items (settings, workchain, results). The panel in each step is pluggable, which means you could only register one item in a plugin. For example, you can only add a new `Result` panel without doing any property calculation. +Note: one plugin does not need to register all the items (settings, workchain, results). The panel in each step is pluggable, which means you could only register one item in a plugin. +For example, you can only add a new `Result` panel without doing any property calculation. You can add this plugin as a folder in the QeApp package, or create a new package for it. **Bringing It All Together**, You can find all the code above in this github repository: https://github.com/superstar54/aiidalab-qe-hello-world -QeApp comes with built-in plugins, which can be found in the ``aiidalab_qe`` package. You can also use them as examples to create your own plugins. +QeApp comes with built-in plugins, which can be found in the ``aiidalab_qe`` package. +You can also use them as examples to create your own plugins. From 6cdf2cb7ba0aa304a0e880266524d6c67cb7e589 Mon Sep 17 00:00:00 2001 From: superstar54 Date: Sun, 22 Oct 2023 06:13:30 +0000 Subject: [PATCH 14/22] check grammar --- docs/source/development/architecture.rst | 8 ++++---- docs/source/development/plugin.rst | 14 +++++++------- 2 files changed, 11 insertions(+), 11 deletions(-) diff --git a/docs/source/development/architecture.rst b/docs/source/development/architecture.rst index cdc78bb2..59b30d55 100644 --- a/docs/source/development/architecture.rst +++ b/docs/source/development/architecture.rst @@ -60,18 +60,18 @@ The dictionary has the following structure: Plugin ====== -QeApp supports runing multiple properties (bands, pdos, etc) calculations in one app. -Take into account the following facts: +QeApp supports running multiple properties (bands, pdos, etc.) calculations in one app. +Please take into account the following facts: - the configuration for a property calculation has its settings unrelated to other properties. - the sub-workchain of the properties can be run independently. - the analysis of the results of the properties is also independent. Thus, we can develop a property separately and integrate it into the QeApp as a plugin. -Each plugin resposible for one property calculation. +Each plugin responsible for one property calculation. For example, we could create a PDOS plugin, including its settings, workchain, and result analysis. The GUI of the PDOS plugin is only loaded when the user selects to run the PDOS property. -Here is an example, that two new setting panels are shown when the user selects to run the properties. +Here is an example, where two new setting panels are shown when the user selects to run the properties. .. figure:: ../_static/images/plugin_example.png diff --git a/docs/source/development/plugin.rst b/docs/source/development/plugin.rst index cf062c3d..daeafe46 100644 --- a/docs/source/development/plugin.rst +++ b/docs/source/development/plugin.rst @@ -7,15 +7,15 @@ Create your plugin A QeApp plugin will typically register new panels (setting, result), and workchain to extend the app's functionality. -Your First Add-on +Your First Plugin ================================ Here is the simplest plugin to print the formula of the input structure: Outline ----------------------- -A :class:`~aiidalab_qe.common.panel.Outline` will add a item in the properties section of the workflow panel. -For this example we'll add the ``Hello World`` item, as shown below. +A :class:`~aiidalab_qe.common.panel.Outline` will add an item in the properties section of the workflow panel. +For this example, we'll add the ``Hello World`` item, as shown below. .. image:: ../_static/images/plugin_outline.png @@ -36,12 +36,12 @@ The **Outline** will be shown as a checkbox. Setting ----------------------- -A :class:`~aiidalab_qe.common.panel.Panel` will register a new panel in the configuration Step, e.g. the ``Hello workd`` panel. +A :class:`~aiidalab_qe.common.panel.Panel` will register a new panel in the configuration step, e.g. the ``Hello world`` panel. .. image:: ../_static/images/plugin_setting.png -In this class, one can add widgets (e.g, Float, Int) to the GUI. +In this class, one can add widgets (e.g. Float, Int) to the GUI. The values of these widgets will be used in the WorkChain. One needs to override the ``get_panel_value`` method to tell QeApp how to use the values from the widgets. One also need to override the ``set_panel_value`` method to tell QeApp how to reload the panel values from previous calculation, and the ``reset`` method to reset the panel to the default values. @@ -73,7 +73,7 @@ One also need to override the ``set_panel_value`` method to tell QeApp how to re Result ----------------------- -A :class:`~aiidalab_qe.common.panel.ResultPanel` will register a new panel in the Results Step, e.g. the ``Hello workd`` panel. +A :class:`~aiidalab_qe.common.panel.ResultPanel` will register a new panel in the Results Step, e.g., the ``Hello world`` panel. .. image:: ../_static/images/plugin_result.png @@ -88,7 +88,7 @@ For example, the ``name`` and ``structure`` are the outputs of the ``HelloWorldW class Result(ResultPanel): title = "Hello world" - workchain_label = "hello_world" + workchain_labels = ["hello_world"] def _update_view(self): name = self.outputs.name.value From a9a767c269936d7f968e34b7bec9a331b0d0c849 Mon Sep 17 00:00:00 2001 From: superstar54 Date: Sun, 22 Oct 2023 06:49:15 +0000 Subject: [PATCH 15/22] add second and third plugin examples --- docs/source/development/architecture.rst | 12 ++-- docs/source/development/plugin.rst | 75 +++++++++++++++++++----- 2 files changed, 67 insertions(+), 20 deletions(-) diff --git a/docs/source/development/architecture.rst b/docs/source/development/architecture.rst index 59b30d55..26f01842 100644 --- a/docs/source/development/architecture.rst +++ b/docs/source/development/architecture.rst @@ -7,7 +7,7 @@ Architecture Wizards UI ========== -Quantum ESPRESSO app (QeApp) uses the Wizards UI, which divides one calculation into four steps. +QuantumESPRESSO app uses the Wizards UI, which divides one calculation into four steps. Each step may contain several sections (panels), as shown below. .. image:: ../_static/images/plugin_step.png @@ -60,14 +60,14 @@ The dictionary has the following structure: Plugin ====== -QeApp supports running multiple properties (bands, pdos, etc.) calculations in one app. +QuantumESPRESSO app supports running multiple properties (bands, pdos, etc.) calculations in one app. Please take into account the following facts: - the configuration for a property calculation has its settings unrelated to other properties. - the sub-workchain of the properties can be run independently. - the analysis of the results of the properties is also independent. -Thus, we can develop a property separately and integrate it into the QeApp as a plugin. +Thus, we can develop a property separately and integrate it into the QuantumESPRESSO app as a plugin. Each plugin responsible for one property calculation. For example, we could create a PDOS plugin, including its settings, workchain, and result analysis. The GUI of the PDOS plugin is only loaded when the user selects to run the PDOS property. @@ -76,6 +76,6 @@ Here is an example, where two new setting panels are shown when the user selects .. figure:: ../_static/images/plugin_example.png -A QeApp plugin will typically register new panels (setting, result), and workchain to extend the app's functionality. -The plugin design makes the QeApp more modularized and pluggable. -So the developer can maintain their plugin as a separate folder in the QeApp (even a separate package). +A QuantumESPRESSO app plugin will typically register new panels (setting, result), and workchain to extend the app's functionality. +The plugin design makes the QuantumESPRESSO app more modularized and pluggable. +So the developer can maintain their plugin as a separate folder in the QuantumESPRESSO app (even a separate package). diff --git a/docs/source/development/plugin.rst b/docs/source/development/plugin.rst index daeafe46..ebfb859c 100644 --- a/docs/source/development/plugin.rst +++ b/docs/source/development/plugin.rst @@ -4,7 +4,7 @@ Create your plugin ************************ -A QeApp plugin will typically register new panels (setting, result), and workchain to extend the app's functionality. +A QuantumESPRESSO app plugin will typically register new panels (setting, result), and workchain to extend the app's functionality. Your First Plugin @@ -43,8 +43,8 @@ A :class:`~aiidalab_qe.common.panel.Panel` will register a new panel in the con In this class, one can add widgets (e.g. Float, Int) to the GUI. The values of these widgets will be used in the WorkChain. -One needs to override the ``get_panel_value`` method to tell QeApp how to use the values from the widgets. -One also need to override the ``set_panel_value`` method to tell QeApp how to reload the panel values from previous calculation, and the ``reset`` method to reset the panel to the default values. +One needs to override the ``get_panel_value`` method to tell QuantumESPRESSO app how to use the values from the widgets. +One also need to override the ``set_panel_value`` method to tell QuantumESPRESSO app how to reload the panel values from previous calculation, and the ``reset`` method to reset the panel to the default values. .. code-block:: python @@ -78,10 +78,12 @@ A :class:`~aiidalab_qe.common.panel.ResultPanel` will register a new panel in t .. image:: ../_static/images/plugin_result.png -In this class, one needs to implement the ``_update_view`` method to tell QeApp how to show the results of the workchain. -The output of the workchain will be stored in ``self.outputs``. +In this class, one needs to specific the `workchain_labels` to tell QuantumESPRESSO app which workchain the panel is for. +Then, one needs to implement the ``_update_view`` method to tell QuantumESPRESSO 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``. + .. code-block:: python from aiidalab_qe.common.panel import ResultPanel @@ -91,8 +93,8 @@ For example, the ``name`` and ``structure`` are the outputs of the ``HelloWorldW workchain_labels = ["hello_world"] def _update_view(self): - name = self.outputs.name.value - formula = self.outputs.structure.get_formula() + name = self.outputs.hello_world.name.value + formula = self.outputs.hello_world.structure.get_formula() self.summary_view = ipw.HTML( f"""

Hello {name}

The input structure is: {formula}
""".format() ) @@ -101,7 +103,7 @@ For example, the ``name`` and ``structure`` are the outputs of the ``HelloWorldW WorkChain and Builder ----------------------- -One needs to implement a ``get_builder`` function to tell QeApp how to use the input parameters from the GUI. +One needs to implement a ``get_builder`` function to tell QuantumESPRESSO app how to use the input parameters from the GUI. The `parameters` passed to the `get_builder` function has the following structure: @@ -152,7 +154,7 @@ The ``builder`` will be used to submit the workchain. ) return builder -Then register the workchain and builder in the `workchain_and_builder` dict, so that the QeApp can load them. +Then register the workchain and builder in the `workchain_and_builder` dict, so that the QuantumESPRESSO app can load them. .. code-block:: python @@ -176,6 +178,9 @@ Finally, one needs to register the entry point of the plugin. Here is the entry "result": Result, } +Install the plugin +----------------------- +To install the plugin, you can creating a new package or adding it to the `aiidalab_qe.plugins` folder. One needs to add the path of ``hello_world`` to ``entry_points`` inside the setup file. .. code-block:: python @@ -186,12 +191,54 @@ One needs to add the path of ``hello_world`` to ``entry_points`` inside the setu ], }, -Note: one plugin does not need to register all the items (settings, workchain, results). The panel in each step is pluggable, which means you could only register one item in a plugin. +**Bringing It All Together**, You can find all the code above in this github repository: https://github.com/superstar54/aiidalab-qe-hello-world + +Your second plugin +================================ +One plugin does not need to register all the items (settings, workchain, results). +The panel in each step is pluggable, which means you could only register one item in a plugin. For example, you can only add a new `Result` panel without doing any property calculation. +The built-in `electronic_structure` plugin only has a result panel, which needs the result from both `pdos`` and `bands`` plugins. +This is set by the `workchain_labels` attribute. -You can add this plugin as a folder in the QeApp package, or create a new package for it. +.. code-block:: python -**Bringing It All Together**, You can find all the code above in this github repository: https://github.com/superstar54/aiidalab-qe-hello-world + class Result(ResultPanel): + title = "Electronic Structure" + workchain_labels = ["bands", "pdos"] + +Here is the entry point for this plugin. + +.. code-block:: python + + from .result import Result + + electronic_structure = { + "result": Result, + } + +Your third plugin +================================ +The plugin API also allows the user to add a new structure importer and editor: + +- add structure `importer` specific for particular structures, e.g. surface, adsorbate. +- add a new `editor` to edit a structure for the plugin, e.g. edit tags, and cut surface. + +Here is the example for such plugin. + +.. code-block:: python -QeApp comes with built-in plugins, which can be found in the ``aiidalab_qe`` package. -You can also use them as examples to create your own plugins. + from .structure_importer import StructureImporter + from .structure_editor import StructureEditor + + my_plugin ={ + "importer": StructureImporter, + "editor": StructureEditor, + } + + + +Further Reading +================================ +QuantumESPRESSO app comes with built-in plugins, which can be found in the ``aiidalab_qe.plugins`` folder. +You can also use them as templates to create your own plugins. From cf0fd50d4097ece09783f6a081795401a74d383d Mon Sep 17 00:00:00 2001 From: superstar54 Date: Sun, 22 Oct 2023 06:54:26 +0000 Subject: [PATCH 16/22] format the code --- docs/source/development/architecture.rst | 6 +++--- docs/source/development/plugin.rst | 20 ++++++++++---------- 2 files changed, 13 insertions(+), 13 deletions(-) diff --git a/docs/source/development/architecture.rst b/docs/source/development/architecture.rst index 26f01842..f370c51f 100644 --- a/docs/source/development/architecture.rst +++ b/docs/source/development/architecture.rst @@ -15,8 +15,8 @@ Each step may contain several sections (panels), as shown below. Parameter transfer between steps --------------------------------- -Data is passed to the next step by linking it to the corresponding trailet of the step. -For example, the ``confirmed_structure`` of step 1 is linked to the ``input_structure`` trailet of step 2. +The data is passed to the next step by linking it to the corresponding ``trail`` of the step. +For example, the ``confirmed_structure`` of step 1 is linked to the ``input_structure`` ``trail`` of step 2. .. code:: python @@ -27,7 +27,7 @@ For example, the ``confirmed_structure`` of step 1 is linked to the ``input_stru In the configuration step, there are several panels. The parameters from these panels are generated and stored as a dictionary, -which is linked to the ``input_parameters`` trailet of the next submit step. +which is linked to the ``input_parameters`` ``trail`` of the next submit step. The dictionary has the following structure: .. code:: python diff --git a/docs/source/development/plugin.rst b/docs/source/development/plugin.rst index ebfb859c..f2cdb3ac 100644 --- a/docs/source/development/plugin.rst +++ b/docs/source/development/plugin.rst @@ -148,10 +148,10 @@ The ``builder`` will be used to submit the workchain. """ parameters = parameters.get("hello_world", {}) builder = HelloWorldWorkChain.get_builder_from_protocol( - codes=codes, - structure=structure, - parameters=parameters, - ) + codes=codes, + structure=structure, + parameters=parameters, + ) return builder Then register the workchain and builder in the `workchain_and_builder` dict, so that the QuantumESPRESSO app can load them. @@ -162,7 +162,7 @@ Then register the workchain and builder in the `workchain_and_builder` dict, so workchain_and_builder = { "workchain": HelloWorldWorkChain, "get_builder": get_builder, - } + } Entry point ----------------------- @@ -172,10 +172,10 @@ Finally, one needs to register the entry point of the plugin. Here is the entry # this is the entry point of the plugin hello_world ={ - "outline": Outline, - "setting": Setting, - "workchain": workchain_and_builder, - "result": Result, + "outline": Outline, + "setting": Setting, + "workchain": workchain_and_builder, + "result": Result, } Install the plugin @@ -234,7 +234,7 @@ Here is the example for such plugin. my_plugin ={ "importer": StructureImporter, "editor": StructureEditor, - } + } From 9602b18b06e12dba138ef3787d89f1a168c151f6 Mon Sep 17 00:00:00 2001 From: superstar54 Date: Fri, 3 Nov 2023 10:29:20 +0000 Subject: [PATCH 17/22] revise text --- docs/source/_static/images/plugin_outline.png | Bin 108385 -> 98453 bytes docs/source/development/architecture.rst | 27 ++++---- docs/source/development/index.rst | 2 +- docs/source/development/plugin.rst | 58 +++++++++--------- 4 files changed, 42 insertions(+), 45 deletions(-) diff --git a/docs/source/_static/images/plugin_outline.png b/docs/source/_static/images/plugin_outline.png index 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zTUIkSuHLfFva^#)W~dJDOar?-&3(irEKmAlxkcJvLURNF**#QzxxE1cR;Koa>KvNo zKwRI{$XdLIN1^hp0m=CZd6e_GQmfv|+fC}AEbvFZt1rHBs$pjwsv+fs)lLDUU`mRc~$-tz##JU znb*WpBG;6w@DfjOd!x>=+`q#B&M1?K>l#E04N^sCJcjXdq^`ZbA73w1rHg-tF;;w4 z@n`iPQ%0kqHELtVaQYwk9N=Z&{=WawK&7#0{5Q+!|1Spn$GdOy`Mzn2!k8GC8JQba I>N`jO1AJ$cbpQYW diff --git a/docs/source/development/architecture.rst b/docs/source/development/architecture.rst index f370c51f..4b0fe9a2 100644 --- a/docs/source/development/architecture.rst +++ b/docs/source/development/architecture.rst @@ -4,19 +4,19 @@ Architecture ************************ -Wizards UI +Wizards-like UI ========== -QuantumESPRESSO app uses the Wizards UI, which divides one calculation into four steps. -Each step may contain several sections (panels), as shown below. +QuantumESPRESSO app uses the [Wizards-like UI design](https://en.wikipedia.org/wiki/Wizard_(software)), which divides one calculation into four steps. +Each step may contain several sections (panels), as shown in the figure below. .. image:: ../_static/images/plugin_step.png Parameter transfer between steps --------------------------------- -The data is passed to the next step by linking it to the corresponding ``trail`` of the step. -For example, the ``confirmed_structure`` of step 1 is linked to the ``input_structure`` ``trail`` of step 2. +The data is passed to the next step by linking it to the corresponding ``trait`` of the step widget. +For example, the ``confirmed_structure`` of step 1 links to the ``input_structure`` trait of step 2. .. code:: python @@ -25,9 +25,7 @@ For example, the ``confirmed_structure`` of step 1 is linked to the ``input_stru (self.configure_qe_app_work_chain_step, "input_structure"), ) -In the configuration step, there are several panels. -The parameters from these panels are generated and stored as a dictionary, -which is linked to the ``input_parameters`` ``trail`` of the next submit step. +Each step widget can contains several panels. In the configuration step, the parameters from the panels are generated and stored as a dictionary, which is linked to the ``input_parameters`` trait of the next submit step. The dictionary has the following structure: .. code:: python @@ -61,21 +59,20 @@ Plugin ====== QuantumESPRESSO app supports running multiple properties (bands, pdos, etc.) calculations in one app. -Please take into account the following facts: +The individual properties to be developed and seamlessly integrated into the QuantumESPRESSO app as plugins. This integration is made possible due to several key aspects: - the configuration for a property calculation has its settings unrelated to other properties. - the sub-workchain of the properties can be run independently. -- the analysis of the results of the properties is also independent. +- the analysis of the results of the properties is independent. -Thus, we can develop a property separately and integrate it into the QuantumESPRESSO app as a plugin. Each plugin responsible for one property calculation. -For example, we could create a PDOS plugin, including its settings, workchain, and result analysis. -The GUI of the PDOS plugin is only loaded when the user selects to run the PDOS property. +For instance, we could create a PDOS plugin, including its settings, workchain, and result analysis. +The GUI of the PDOS plugin is only loaded when the user selects to run it. Here is an example, where two new setting panels are shown when the user selects to run the properties. .. figure:: ../_static/images/plugin_example.png -A QuantumESPRESSO app plugin will typically register new panels (setting, result), and workchain to extend the app's functionality. +A QuantumESPRESSO app plugin will typically register new panels (setting, result), and workchain to extend the functionality of the app. The plugin design makes the QuantumESPRESSO app more modularized and pluggable. -So the developer can maintain their plugin as a separate folder in the QuantumESPRESSO app (even a separate package). +Consequently, developers have the flexibility to manage their plugins in a distinct folder within the QuantumESPRESSO application's codebase, or they may choose to maintain it as an independent package. diff --git a/docs/source/development/index.rst b/docs/source/development/index.rst index 9af1cc6a..b81d49d9 100644 --- a/docs/source/development/index.rst +++ b/docs/source/development/index.rst @@ -4,7 +4,7 @@ Developer guide ################### -This guide explains how to extend the functionality of the app. +This guide explains the architecture of the application and how to extend the functionality of the app by integrating new features through plugin development. .. toctree:: :maxdepth: 1 diff --git a/docs/source/development/plugin.rst b/docs/source/development/plugin.rst index f2cdb3ac..3c800a6d 100644 --- a/docs/source/development/plugin.rst +++ b/docs/source/development/plugin.rst @@ -10,20 +10,12 @@ A QuantumESPRESSO app plugin will typically register new panels (setting, result Your First Plugin ================================ -Here is the simplest plugin to print the formula of the input structure: +Here is the an example plugin to print the formula of the input structure: Outline ----------------------- -A :class:`~aiidalab_qe.common.panel.Outline` will add an item in the properties section of the workflow panel. -For this example, we'll add the ``Hello World`` item, as shown below. - - -.. image:: ../_static/images/plugin_outline.png - :align: center - - - -The **Outline** will be shown as a checkbox. +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. .. code-block:: python @@ -32,19 +24,24 @@ The **Outline** will be shown as a checkbox. class Outline(OutlinePanel): title = "Hello World" +The outline is a checkbox, as shown below. +.. image:: ../_static/images/plugin_outline.png + :align: center Setting ----------------------- -A :class:`~aiidalab_qe.common.panel.Panel` 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 ``Hello world`` panel. .. image:: ../_static/images/plugin_setting.png -In this class, one can add widgets (e.g. Float, Int) to the GUI. +In this class, you can add widgets to the GUI. The values of these widgets will be used in the WorkChain. -One needs to override the ``get_panel_value`` method to tell QuantumESPRESSO app how to use the values from the widgets. -One also need to override the ``set_panel_value`` method to tell QuantumESPRESSO app how to reload the panel values from previous calculation, and the ``reset`` method to reset the panel to the default values. +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. .. code-block:: python @@ -73,13 +70,16 @@ One also need to override the ``set_panel_value`` method to tell QuantumESPRESSO Result ----------------------- -A :class:`~aiidalab_qe.common.panel.ResultPanel` will register a new panel in the Results Step, e.g., the ``Hello world`` panel. +A :class:`~aiidalab_qe.common.panel.ResultPanel` will register a new panel in the results step. The ``Hello world`` panel is shown below: .. image:: ../_static/images/plugin_result.png -In this class, one needs to specific the `workchain_labels` to tell QuantumESPRESSO app which workchain the panel is for. -Then, one needs to implement the ``_update_view`` method to tell QuantumESPRESSO app how to show the results of the workchain. +In this class, 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``. @@ -103,7 +103,7 @@ For example, the ``name`` and ``structure`` are the outputs of the ``HelloWorldW WorkChain and Builder ----------------------- -One needs to implement a ``get_builder`` function to tell QuantumESPRESSO app how to use the input parameters from the GUI. +you need to implement a ``get_builder`` function to tell QuantumESPRESSO app how to use the input parameters from the GUI. The `parameters` passed to the `get_builder` function has the following structure: @@ -134,7 +134,7 @@ The `parameters` passed to the `get_builder` function has the following structur "plugin_1": {...}, } -One needs to decide which parameters are needed for the workchain, and how to use them. +you need to decide which parameters are needed for the workchain, and how to use them. For example, the ``HelloWorldWorkChain`` needs the ``name`` parameter, which is defined in the ``Setting`` panel. The ``get_builder`` function will return a ``builder`` for the ``HelloWorldWorkChain``. The ``builder`` will be used to submit the workchain. @@ -166,7 +166,7 @@ Then register the workchain and builder in the `workchain_and_builder` dict, so Entry point ----------------------- -Finally, one needs to register the entry point of the plugin. Here is the entry point for this plugin. +Finally, you need to register the entry point of the plugin. Here is the entry point for this plugin. .. code-block:: python @@ -181,7 +181,7 @@ Finally, one needs to register the entry point of the plugin. Here is the entry Install the plugin ----------------------- To install the plugin, you can creating a new package or adding it to the `aiidalab_qe.plugins` folder. -One needs to add the path of ``hello_world`` to ``entry_points`` inside the setup file. +you need to add the path of ``hello_world`` to ``entry_points`` inside the setup file. .. code-block:: python @@ -193,10 +193,10 @@ One needs to add the path of ``hello_world`` to ``entry_points`` inside the setu **Bringing It All Together**, You can find all the code above in this github repository: https://github.com/superstar54/aiidalab-qe-hello-world -Your second plugin +Advanced usage ================================ -One plugin does not need to register all the items (settings, workchain, results). -The panel in each step is pluggable, which means you could only register one item in a plugin. +A plugin does not need to register all the items (settings, workchain, results). +The panel in each step is pluggable, which means you could only register you item in a plugin. For example, you can only add a new `Result` panel without doing any property calculation. The built-in `electronic_structure` plugin only has a result panel, which needs the result from both `pdos`` and `bands`` plugins. This is set by the `workchain_labels` attribute. @@ -217,8 +217,8 @@ Here is the entry point for this plugin. "result": Result, } -Your third plugin -================================ +Structure importer and editor +------------------------------ The plugin API also allows the user to add a new structure importer and editor: - add structure `importer` specific for particular structures, e.g. surface, adsorbate. @@ -241,4 +241,4 @@ Here is the example for such plugin. Further Reading ================================ QuantumESPRESSO app comes with built-in plugins, which can be found in the ``aiidalab_qe.plugins`` folder. -You can also use them as templates to create your own plugins. +You can also use them as a start point to create your own plugins. 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    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}
    +
    """.format(v0, e0, B) ) - self.children = [ipw.HBox(children=[self.summary_view])] - + self.children = [ + ipw.HBox( + children=[self.summary_view, g], + layout=ipw.Layout(justify_content="space-between", margin="10px"), + ), + ] WorkChain and Builder ----------------------- -you need to implement a ``get_builder`` function to tell QuantumESPRESSO app how to use the input parameters from the GUI. +You need to implement a ``get_builder`` function to tell QuantumESPRESSO app how to use the input parameters from the GUI. The `parameters` passed to the `get_builder` function has the following structure: @@ -130,76 +214,85 @@ The `parameters` passed to the `get_builder` function has the following structur }, "bands": {"kpath_2d": "hexagonal"}, "pdos": {...}, - "hello_world": {...}, + "eos": {...}, "plugin_1": {...}, } -you need to decide which parameters are needed for the workchain, and how to use them. -For example, the ``HelloWorldWorkChain`` needs the ``name`` parameter, which is defined in the ``Setting`` panel. -The ``get_builder`` function will return a ``builder`` for the ``HelloWorldWorkChain``. -The ``builder`` will be used to submit the workchain. - - +You need to decide which parameters are needed for the workchain, and how to use them. +For example, the ``EOSWorkChain`` needs the ``pw`` code and the ``advanced`` setting for the ``pw`` code. +It also needs the ``parameters`` which are defined in the ``EOS Setting`` panel. +The ``get_builder`` function will return a ``builder`` for the ``EOSWorkChain``, which will be attached to the main builder of the ``QeAppWorkchain``. .. code-block:: python - def get_builder(codes, structure, parameters): - """Get the workchain specific parameters - """ - parameters = parameters.get("hello_world", {}) - builder = HelloWorldWorkChain.get_builder_from_protocol( - codes=codes, - structure=structure, - parameters=parameters, - ) + def get_builder(codes, structure, parameters, **kwargs): + protocol = parameters["workchain"].pop('protocol', "fast") + pw_code = codes.get("pw") + overrides = { + "pw": parameters["advanced"], + } + builder = EOSWorkChain.get_builder_from_protocol( + pw_code=pw_code, + structure=structure, + protocol=protocol, + electronic_type=ElectronicType(parameters["workchain"] ["electronic_type"]), + spin_type=SpinType(parameters["workchain"]["spin_type"]), + initial_magnetic_moments=parameters["advanced"] ["initial_magnetic_moments"], + parameters=parameters["eos"], + overrides=overrides, + **kwargs, + ) return builder -Then register the workchain and builder in the `workchain_and_builder` dict, so that the QuantumESPRESSO app can load them. +Then add the workchain and builder into the `workchain_and_builder` dict, so that the QuantumESPRESSO app can load them. .. code-block:: python # register the workchain and builder workchain_and_builder = { - "workchain": HelloWorldWorkChain, + "workchain": EOSWorkChain, "get_builder": get_builder, } Entry point ----------------------- -Finally, you need to register the entry point of the plugin. Here is the entry point for this plugin. +Finally, you need to register the entry point of the plugin. +Here is the entry point for this plugin. .. code-block:: python # this is the entry point of the plugin - hello_world ={ - "outline": Outline, - "setting": Setting, - "workchain": workchain_and_builder, - "result": Result, + eos ={ + "outline": EosOutline, + "setting": Setting, + "workchain": workchain_and_builder, + "result": Result, } + Install the plugin ----------------------- To install the plugin, you can creating a new package or adding it to the `aiidalab_qe.plugins` folder. -you need to add the path of ``hello_world`` to ``entry_points`` inside the setup file. +You need to add the path of ``eos`` to ``entry_points`` inside the setup file. .. code-block:: python entry_points={ "aiidalab_qe.properties": [ - "hello_world = aiidalab_qe_hello_world:hello_world", + "eos = aiidalab_qe_plugin_demos.eos:eos", ], }, -**Bringing It All Together**, You can find all the code above in this github repository: https://github.com/superstar54/aiidalab-qe-hello-world +**Bringing It All Together**, you can find all the code above in the `aiidalab-qe-plugin-demos`_ repository. + Advanced usage ================================ A plugin does not need to register all the items (settings, workchain, results). -The panel in each step is pluggable, which means you could only register you item in a plugin. -For example, you can only add a new `Result` panel without doing any property calculation. -The built-in `electronic_structure` plugin only has a result panel, which needs the result from both `pdos`` and `bands`` plugins. -This is set by the `workchain_labels` attribute. +The panel in each step is pluggable, which means you could only register one item in a plugin. +For example, the built-in `electronic_structure` plugin only has a result panel without doing any property calculation. +The pupose of the `electronic_structure` plugin is to show the results of the `bands`` and `pdos`` plugins together. +In order to do this, it set add both ``pdos`` and ``bands`` to the ``workchain_labels``. .. code-block:: python @@ -207,7 +300,7 @@ This is set by the `workchain_labels` attribute. title = "Electronic Structure" workchain_labels = ["bands", "pdos"] -Here is the entry point for this plugin. +Here is the entry point for the `electronic_structure` plugin. .. code-block:: python @@ -219,26 +312,60 @@ Here is the entry point for this plugin. Structure importer and editor ------------------------------ -The plugin API also allows the user to add a new structure importer and editor: +The app also allows the user to add new panels in the structure selection step: + +- structure ``importer``: specific for particular structures, e.g. surface, adsorbate. +- structure ``editor``: to edit a structure for the plugin, e.g. edit tags, and cut surface. + +You can find an example plugin, ``surface``, in the `aiidalab-qe-plugin-demos`_ repository. +It adds a new structure importer and editor to generate the surface structure. +Here is the entry point for the `surface` plugin. + +.. code-block:: python + + from .importer import SurfaceImporter + from .editor import SurfaceEditor -- add structure `importer` specific for particular structures, e.g. surface, adsorbate. -- add a new `editor` to edit a structure for the plugin, e.g. edit tags, and cut surface. -Here is the example for such plugin. + surface ={ + "importer": SurfaceImporter, + "editor": SurfaceEditor, + } + +Computational Resources +------------------------------ +You can also add new code in the plugin. +Here is the example of the built-in `pdos` plugins with codes `dos.x` and `projwfc.x`: .. code-block:: python - from .structure_importer import StructureImporter - from .structure_editor import StructureEditor + from aiidalab_widgets_base import ComputationalResourcesWidget + + dos_code = ComputationalResourcesWidget( + description="dos.x", + default_calc_job_plugin="quantumespresso.dos", + ) + + projwfc_code = ComputationalResourcesWidget( + description="projwfc.x", + default_calc_job_plugin="quantumespresso.projwfc", + ) - my_plugin ={ - "importer": StructureImporter, - "editor": StructureEditor, + pdos = { + "outline": PdosOutline, + "code": {"dos": dos_code, "projwfc": projwfc_code}, + "setting": Setting, + "result": Result, + "workchain": workchain_and_builder, } +For the moment, the app does not support set up the newly added codes automatically. +Thus, the user needs to set up the codes manually. Further Reading ================================ -QuantumESPRESSO app comes with built-in plugins, which can be found in the ``aiidalab_qe.plugins`` folder. +QuantumESPRESSO app comes with several built-in plugins, which can be found in the ``aiidalab_qe.plugins`` folder. You can also use them as a start point to create your own plugins. + +.. _aiidalab-qe-plugin-demos: https://github.com/aiidalab/aiidalab-qe-plugin-demos From 710848d5cae8685753f1c48a1318cc3db92f3f4f Mon Sep 17 00:00:00 2001 From: superstar54 Date: Fri, 3 Nov 2023 15:42:08 +0000 Subject: [PATCH 19/22] replace plugin_example image --- docs/source/_static/images/plugin_example.gif | Bin 0 -> 181825 bytes docs/source/_static/images/plugin_example.png | Bin 24390 -> 0 bytes docs/source/development/architecture.rst | 7 +++---- 3 files changed, 3 insertions(+), 4 deletions(-) create mode 100644 docs/source/_static/images/plugin_example.gif delete mode 100644 docs/source/_static/images/plugin_example.png diff --git a/docs/source/_static/images/plugin_example.gif b/docs/source/_static/images/plugin_example.gif new file mode 100644 index 0000000000000000000000000000000000000000..bc2f6798a0639b1953a5f28b77cd5e55e23da7e7 GIT binary patch literal 181825 zcmW(*c{J4D|9;OtW??Kb*2bEwW6kb8_R2EW5H*$xsnDjP&n(t#V=FXvA|ynFYOEoN zvLzLzLehi^)%f-Oz5cj=+;h*l_uSX(dG0;W>#^T&XJj039`*|Q3;184|9?QkQKCpF z6d@*x5EBw3D5KzpXt=%@Oa&#PhZfl@hBQ#d!BENww1KFAK3v=Yi&s@a@6kca>)}+D zg>chc8BZlL8Ttm0v( z9^ptn?<9>t+o5s3NSr%T#0Mo}4^#3MQa_+&;EW(1LnwwKRWIQ5&XV_qYl=~w3=cZ1 z9@4UR*Kmvw+aKxTMm>4R?$iml174?GPnRcHQmgs!$ly{+)s z8NTwn|H8MPE2B@YpbQg*jgsVz;?TA^Xh#m(mLql`OWPyOF!(0gt47qPhTz|_>sT8x z;Euw{4xNZ5g~PWFoX$FPKE>hUoq*G&YSDwfvHeMxlcN%@dnC4q8Yj;f zu%5|ZU$@P9x!}RAZ z6+18E_^(p=vp3cT)A^tCKY!q?Jgr`zZrb@$v-7KN=S$np?}s~Et*gteQzP~H_h&Ni zJipyGlGeV+D(Y>0I-NYV!yehFdChMa|5osMC+EYr+h2Ctm;T=Qy;J*Rr+sUud1>|b zhlzoKfr-h9+1c5dsn=uAUo6c|Ezb=6T^`)oe!99ev%UO!hd;T)f4lQz=IiqC)a>$; zSIaZYt4}`u9a`qkE^Q8N?@aP{-u~Tr{bOh7%j&|y!s_bk(wC(j{^uS3H~x?1FJHGm z^LM`Scb0$t-PqXJ+4=Qr=YO&JXKU-*^7z;Bn&<6NtaI{Pa3J^}0OWVD&bA)z))cC( zt`->v`8TEUKV19|CIFfb{1A|-*3Ri-p+(jF1{z9x5($b2I1Y_veJMn}u-Spe@+TQ2 z>uWOmn<@sgRo!d+2AhuAGRZ+hoc;H1J-caic6oO2Ue)trkcE*w&|E!M?vSnKKh%8t zWfisjK;eOwnu%KPdtq;eT56~6(t57R9=u=o>R!mp8vm#F@4Rk}_%Kv>u(ke8NA&vg zo2RXJ-#w`xnphUWUu#M}L1ueE#t6`Qyj` z)o%aYGe?Ju54h8jD%Eq$9r=Md7Qrs5h{gPvoe@VoULD{i=G8WzNJ_}_Nc4PD7B6Ih z7RH&ApRsbx?!-{y_WoQMcOrrn4!9KSzHH>R_&;lXq-WC;7~vE@;!Aa7jQleRUm3;s zIUY>gGLOwv3IO;)33R;eGR#>#x;iMwP$^(T+n?zvP4wO!Wp1h>%1RcvnCAV&Z)URk;)Bsl)y;Yo9JW; z18|P_2W)wIy42GBSp|dJj=xBrc7VF7;^@AE02OAk2I{Dq{zk{S?7N-nE=2j$cF)CZ z%FjK>u`?Q=%Wu!=oqm8=*UQL)mp=VehzJq}Ave*%@`gWj>z#X0v*(I z()paKrf2agH9Mo``Q@4>^IzwLxwx^}a_oKh;92~*?QTu&5vQlKUtdQ^=zC~cmPE%1 zNtU$r@Rbxqo1a^#NHsc)>lW%n$_=8&@y6@D+4TkK%%HyOKqogDYzYS_3Zw|h9vvI^ zv;)S_e9Gy@Faqy{V=iVCO?h3n)&w?J6X-?S)F^qggJ=M~3xb|AHGdF3S_!0AGq}aS z(-~Zjd9X0|-a91-xEqR)p(}0&3wBvP|DE|oF=06;9-yhAn#>5G-gY=*=OlaSe`QfbbxBnE-*S|05o&*URUxylyG zbSNBxfJAfmv`=vX8W$xT&Uio*xr@D2ezD=en`K%Q5-J9Y>LyQVr0!wJ8qqv&jH12) zAb`V_o)!BNFQ8z=z@4+Y^xu%Z1cU%nG@=2pKS*d}RR&$&Wq0n{3kZ%a;6v0#g6x-a z(fVv}5)iQ5am3>CJOtv`o!FWJ!9-Nn>Hz>7r7AJGJzp7#srC)|F^V^Y_-!1E=0;3FoubMIH-(y61nl@6 zOvVx5;z}CrB*==pTNVL8&b484N&ZOmpI)g`z#YE`5_?IZLjJ*Lhof&AVw<+jxnFByV+msZ6M0Z%U#&`X;Hs5R%qPzm4Mc7&3xIHXnF(_QH^R~QJ z^UI`%6ZT>NL5=T}B3upH z?t+7`b2j6QFb&ClPd{lv%oNT6P71_hQNs+p(s?0XuavpB14B5xNus-4$7reD-B?|g z3Fq!^`po!x{tV1~R}y|cf69%GSE-rdvouXe5Y(R~3}o8ce0&Oef4L_>PM-rJ6u4SW zQKaRYjQWyg)wkQ?Z9lko!i}k~UqiuG+OyLMz1xl=XnKJ`Ku_SumUuE=Y4@A9ek0@y zyn5Y`=w==iSfHtd7P1d&MfV@olfQeU3!{={U8=OwsF7cB8W{4>RG)kb0>KA&U$4kB zdr^s+c*~~w7QS=2aU!)5PrtI==1W5PkVm4l&qBHI&~HyGr@DIa=m-iCO-+2L#)P+e zc)I^KRlUp!06w~9i7jp%S-{Xrw|ODyyOzh9TZd%H30t6#mBGz&svq%t%%X~I8}s_zzLX6#d% zW0Qq@uCG#4LpNXBcF+*&lfovm;sD_b*IvqmOqVoMlzVs?ve?`Oht!=+i)m;G(&N1P z7z=%$YuazlpXPO*aFz1%|HBK#a^EopYLKJcM2#pCTuQ`-3edTG%xXaKH(~@01!J$T z*T{_O8sw6Zn91HvgDR=tpDCZ02v-W%T?V9q`1|)Kv2kAudtrDxayKd5nQ(;d381(~ zt2P)2u`rTIvDLgFyKVJlR47z6iAD){ffXiPa{f4zC=Rh@$53bEUck>-9Pi>CwwLjZv# z0uVP9{Y#G-?G?14t4NUW*K+)-vhg|2=jcU?z?~RX?VlrU?>TavKbC)0eX-nn?RbGt zK|mecq1RN$HHPdPbj*bS5nv+}!A3XD0JAX0-&oex%Y)D1GDp}iITrTp!_~Bd2m-7p z;-tJMx%P*NOl!bl8|>Z)K!+@_cnj~rRTkl*cU=suo``COLAw+IbMOLe%==1&e6d8Z zQ}%z!R_NbBMz)DUT$JX22A+MtJnkwB9f`1eXN%rZBE(+wS3(1}Ct|IVc2D1kHINq? zkHB9;-fYC2B&W)E64KWbbZXn?nBGj&4KYvY8 z@Rve@&KQ22tG{nPVXYfK3DO*0<0q&>TMbr$4vE&pq$St50AW`c7{)&@d{KxbFwRCs zxw%jvNlc^U9HM9(THHNJLRr}<=A&osW^##{I**ufr7?ZYJL6}F z*hX~5c3TFjJA=QO;RR(wjoDdNY~&@jb7ltm0eiKYjoV^>USt!DGvBIaie1W_2+1Tq z$Q-H8l-bJcTg)UGXLYJ(DP78H3CU7@kX2HhrLmR8T;ykwjk72AWb0qbK72ge=t1_; z%51Z(?8pz+EV^a$%3-b z{F{*?b<_fx$UHx!7<;s!eygBC@@A9q&1RpQ_b=US%fH$F;AZEmo6Wa%xssf2V@|IR zr~eXXAfGezfHVAxGqT0$yPZ=rC<8X4KSmTz=NHcK9~92MDtx3-neMNr|8qA zqS;W)=n_ZfUeW4S5l^ysZ7=7Aabe4M&Cc)F&0O0v&%Gw zI0`0ZcU;RbQDvIjoGrI}=}>vqeEF1Dh4Xf) ziwVcRowL8DqOz+(&lNt06gomZtJQ+YVT-XCC2u82&ov@5)5IZQ$WG~B~1AY$6c-XQ3;|af)f|UX``c8<^7;cGfNCP_l zGRO0Bby;S$P9r>$s~E&y8TQP16~QG1C=q6uEaAbZ%_-y(#F1vTA! 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zEmnLcRUB3*4v+N+sTQB@6Gu*nqe8{O3*z(80V>{;(kQ-QJrLtI5F0S?d#Gnr4&Ymw zb<(^qjxlhlaUh}3Gd^b^abe)kM&~PIPzen$NivcoTT4>hB%x#dsiBheSV=~zB(qRL z&&f`!mSp!yawa6X3zEEQ=j>Gp121J7Nm=9Tx=}bNXdJBV8?1x6 z)-Md+S{-bF`nGZhg+@bntcUJ8N^iRjHH8i}#}1_g4BaanYONk>GwN$;9O{@D>Rj** b{4jJMIxNEbIp_@cSP%EQ4SNA_ki-7~%K7V8 diff --git a/docs/source/development/architecture.rst b/docs/source/development/architecture.rst index 4b0fe9a2..e512f8d8 100644 --- a/docs/source/development/architecture.rst +++ b/docs/source/development/architecture.rst @@ -5,7 +5,7 @@ Architecture ************************ Wizards-like UI -========== +================ QuantumESPRESSO app uses the [Wizards-like UI design](https://en.wikipedia.org/wiki/Wizard_(software)), which divides one calculation into four steps. Each step may contain several sections (panels), as shown in the figure below. @@ -56,8 +56,7 @@ The dictionary has the following structure: } Plugin -====== - +========= QuantumESPRESSO app supports running multiple properties (bands, pdos, etc.) calculations in one app. The individual properties to be developed and seamlessly integrated into the QuantumESPRESSO app as plugins. This integration is made possible due to several key aspects: @@ -70,7 +69,7 @@ For instance, we could create a PDOS plugin, including its settings, workchain, The GUI of the PDOS plugin is only loaded when the user selects to run it. Here is an example, where two new setting panels are shown when the user selects to run the properties. -.. figure:: ../_static/images/plugin_example.png +.. figure:: ../_static/images/plugin_example.gif A QuantumESPRESSO app plugin will typically register new panels (setting, result), and workchain to extend the functionality of the app. From ad25ddc2dd80c2a22fa9f755e9e84a0478b051ba Mon Sep 17 00:00:00 2001 From: superstar54 Date: Fri, 3 Nov 2023 15:46:11 +0000 Subject: [PATCH 20/22] fix format --- docs/source/development/architecture.rst | 1 - docs/source/development/plugin.rst | 7 ------- 2 files changed, 8 deletions(-) diff --git a/docs/source/development/architecture.rst b/docs/source/development/architecture.rst index e512f8d8..459400cd 100644 --- a/docs/source/development/architecture.rst +++ b/docs/source/development/architecture.rst @@ -71,7 +71,6 @@ Here is an example, where two new setting panels are shown when the user selects .. figure:: ../_static/images/plugin_example.gif - A QuantumESPRESSO app plugin will typically register new panels (setting, result), and workchain to extend the functionality of the app. The plugin design makes the QuantumESPRESSO app more modularized and pluggable. Consequently, developers have the flexibility to manage their plugins in a distinct folder within the QuantumESPRESSO application's codebase, or they may choose to maintain it as an independent package. diff --git a/docs/source/development/plugin.rst b/docs/source/development/plugin.rst index 4dcf5f15..4ba9c310 100644 --- a/docs/source/development/plugin.rst +++ b/docs/source/development/plugin.rst @@ -112,7 +112,6 @@ Result 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 widget, you need to: @@ -123,13 +122,11 @@ In this widget, you need to: 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 = "EOS" workchain_labels = ["eos"] @@ -269,7 +266,6 @@ Here is the entry point for this plugin. "result": Result, } - Install the plugin ----------------------- To install the plugin, you can creating a new package or adding it to the `aiidalab_qe.plugins` folder. @@ -285,7 +281,6 @@ You need to add the path of ``eos`` to ``entry_points`` inside the setup file. **Bringing It All Together**, you can find all the code above in the `aiidalab-qe-plugin-demos`_ repository. - Advanced usage ================================ A plugin does not need to register all the items (settings, workchain, results). @@ -326,7 +321,6 @@ Here is the entry point for the `surface` plugin. from .importer import SurfaceImporter from .editor import SurfaceEditor - surface ={ "importer": SurfaceImporter, "editor": SurfaceEditor, @@ -362,7 +356,6 @@ Here is the example of the built-in `pdos` plugins with codes `dos.x` and `projw For the moment, the app does not support set up the newly added codes automatically. Thus, the user needs to set up the codes manually. - Further Reading ================================ QuantumESPRESSO app comes with several built-in plugins, which can be found in the ``aiidalab_qe.plugins`` folder. From 1dcd6d08c6155a543bbe0a4ff06d773d1cbfde0e Mon Sep 17 00:00:00 2001 From: Jusong Yu Date: Tue, 7 Nov 2023 15:20:52 +0100 Subject: [PATCH 21/22] Apply suggestions from code review --- docs/source/development/architecture.rst | 2 +- docs/source/development/plugin.rst | 12 ++++++------ 2 files changed, 7 insertions(+), 7 deletions(-) diff --git a/docs/source/development/architecture.rst b/docs/source/development/architecture.rst index 459400cd..dced079e 100644 --- a/docs/source/development/architecture.rst +++ b/docs/source/development/architecture.rst @@ -7,7 +7,7 @@ Architecture Wizards-like UI ================ -QuantumESPRESSO app uses the [Wizards-like UI design](https://en.wikipedia.org/wiki/Wizard_(software)), which divides one calculation into four steps. +QuantumESPRESSO app uses the `Wizards-like UI design `_, which divides one calculation into four steps. Each step may contain several sections (panels), as shown in the figure below. .. image:: ../_static/images/plugin_step.png diff --git a/docs/source/development/plugin.rst b/docs/source/development/plugin.rst index 4ba9c310..8db71f60 100644 --- a/docs/source/development/plugin.rst +++ b/docs/source/development/plugin.rst @@ -274,10 +274,10 @@ You need to add the path of ``eos`` to ``entry_points`` inside the setup file. .. code-block:: python entry_points={ - "aiidalab_qe.properties": [ - "eos = aiidalab_qe_plugin_demos.eos:eos", - ], - }, + "aiidalab_qe.properties": [ + "eos = aiidalab_qe_plugin_demos.eos:eos", + ], + }, **Bringing It All Together**, you can find all the code above in the `aiidalab-qe-plugin-demos`_ repository. @@ -322,8 +322,8 @@ Here is the entry point for the `surface` plugin. from .editor import SurfaceEditor surface ={ - "importer": SurfaceImporter, - "editor": SurfaceEditor, + "importer": SurfaceImporter, + "editor": SurfaceEditor, } Computational Resources From 546e0d0403999c30309755be66b4a5d9c60b9a1e Mon Sep 17 00:00:00 2001 From: Jusong Yu Date: Tue, 7 Nov 2023 15:21:10 +0100 Subject: [PATCH 22/22] Update docs/source/development/plugin.rst --- docs/source/development/plugin.rst | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/docs/source/development/plugin.rst b/docs/source/development/plugin.rst index 8db71f60..3dbd1269 100644 --- a/docs/source/development/plugin.rst +++ b/docs/source/development/plugin.rst @@ -260,10 +260,10 @@ Here is the entry point for this plugin. # this is the entry point of the plugin eos ={ - "outline": EosOutline, - "setting": Setting, - "workchain": workchain_and_builder, - "result": Result, + "outline": EosOutline, + "setting": Setting, + "workchain": workchain_and_builder, + "result": Result, } Install the plugin

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