IMPROVE: Workflow summary

Change the workflow summary to have two tables with the "WorkChain setings" and the "Advanced Settings". Fix several pieces in the code to make sure the output it obtained correctly. Also move to using jinja files and CSS to write down these somewhat larger HTML parts that can do with some styling.
aiidalab · Jun 9, 2021 · 0022b4d · 0022b4d
1 parent ee7f26c
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diff --git a/aiidalab_qe/node_view.py b/aiidalab_qe/node_view.py
@@ -6,16 +6,19 @@
 """
 
 import json
+
 import ipywidgets as ipw
 import nglview
 from aiida.orm import Node
 from aiidalab_widgets_base import ProcessMonitor, register_viewer_widget
 from aiidalab_widgets_base.viewers import BandsDataViewer, StructureDataViewer
 from ase import Atoms
+from importlib_resources import files
 from jinja2 import Environment
 from monty.json import MontyEncoder, jsanitize
 from traitlets import Instance, Int, List, Unicode, Union, default, observe, validate
 
+from aiidalab_qe import static
 from aiidalab_qe.report import generate_report_dict
 
 
@@ -167,12 +170,12 @@ def __init__(self, caption, body, *args, **kwargs):
 
 class SummaryView(ipw.VBox):
     def __init__(self, wc_node, **kwargs):
+
         self.wc_node = wc_node
 
         def _fmt_yes_no(truthy):
-            return "yes" if truthy else "no"
+            return "Yes" if truthy else "No"
 
-        style = "background-color: #fafafa; line-height: normal"
         report = generate_report_dict(self.wc_node)
 
         env = Environment()
@@ -181,50 +184,16 @@ def _fmt_yes_no(truthy):
                 "fmt_yes_no": _fmt_yes_no,
             }
         )
-        template = env.from_string(
-            """
-            <pre style="{style}">
-            <table>
-                <tr>
-                    <td>Structure geometry optimized:</td>
-                    <td>{{ relaxed | fmt_yes_no }}</td>
-                </tr>
-                <tr>
-                    <td>Pseudopotential library:</td>
-                    <td>{{ pseudo_family }}</td>
-                </tr>
-                <tr>
-                    <td>Energy cutoff (wave functions):</td>
-                    <td>{{ energy_cutoff_wfc }}</td>
-                </tr>
-                <tr>
-                    <td>Energy cutoff (charge density):</td>
-                    <td>{{ energy_cutoff_rho }}</td>
-                </tr>
-                <tr>
-                    <td>K-point mesh distance (SCF):</td>
-                    <td>{{ scf_kpoints_distance }}</td>
-                </tr>
-                {% if bands_computed %}
-                <tr>
-                    <td>K-point line distance (Bands)</td>
-                    <td>{{ bands_kpoints_distance }}</td>
-                </tr>
-                {% endif %}
-                {% if pdos_computed %}
-                <tr>
-                    <td>K-point mesh distance (NSCF)</td>
-                    <td>{{ nscf_kpoints_distance }}</td>
-                </tr>
-                {% endif %}
-            </table>
-            </pre>
-            """
+        template = files(static).joinpath("workflow_summary.jinja").read_text()
+        style = files(static).joinpath("style.css").read_text()
+        self.summary_view = ipw.HTML(
+            env.from_string(template).render(style=style, **report)
+        )
+        super().__init__(
+            children=[self.summary_view],
+            layout=ipw.Layout(min_height="380px"),
+            **kwargs,
         )
-
-        self.summary_view = ipw.HTML(template.render(style=style, **report))
-
-        super().__init__(children=[self.summary_view], **kwargs)
 
 
 @register_viewer_widget("process.workflow.workchain.WorkChainNode.")

diff --git a/aiidalab_qe/report.py b/aiidalab_qe/report.py
@@ -1,22 +1,50 @@
-from aiida.common.exceptions import NotExistentAttributeError
+from aiida.plugins import WorkflowFactory
+
+PwBaseWorkChain = WorkflowFactory("quantumespresso.pw.base")
+
 
 FUNCTIONAL_LINK_MAP = {
     "PBE": "https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.77.3865",
     "PBEsol": "https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.100.136406",
 }
 
-PSEUDO_LINK_MAP = {"SSSP": "https://www.materialscloud.org/discover/sssp/table"}
+PSEUDO_LINK_MAP = {
+    "SSSP": "https://www.materialscloud.org/discover/sssp/table/efficiency"
+}
 
 PROTOCOL_PSEUDO_MAP = {
     "fast": "SSSP/1.1/PBE/efficiency",
     "moderate": "SSSP/1.1/PBE/efficiency",
     "precise": "SSSP/1.1/PBE/precision",
 }
 
+FUNCTIONAL_REPORT_MAP = {
+    "LDA": "local density approximation (LDA)",
+    "PBE": "generalized gradient approximation of Perdew-Burke-Ernzerhof (PBE)",
+    "PBEsol": "the revised generalized gradient approximation of Perdew-Burke-Ernzerhof (PBE) for solids",
+}
+
 
 def _generate_report_dict(qeapp_wc):
     builder_parameters = qeapp_wc.get_extra("builder_parameters", {})
 
+    # Properties
+    run_relax = builder_parameters["relax_type"] != "none"
+    run_bands = builder_parameters["run_bands"]
+    run_pdos = builder_parameters["run_pdos"]
+
+    yield "relaxed", run_relax
+    yield "relax_method", builder_parameters["relax_type"].upper()
+    yield "bands_computed", run_bands
+    yield "pdos_computed", run_pdos
+
+    # Material settings
+    yield "material_magnetic", builder_parameters["spin_type"].title()
+    yield "electronic_type", builder_parameters["electronic_type"].title()
+
+    # Calculation settings
+    yield "protocol", builder_parameters["protocol"]
+
     try:
         pseudo_family = builder_parameters.get("pseudo_family", None)
         if pseudo_family is None:
@@ -27,78 +55,49 @@ def _generate_report_dict(qeapp_wc):
 
         pseudo_family_list = pseudo_family.split("/")
         pseudo_library = pseudo_family_list[0]
-        yield "pseudo_library", pseudo_family_list[0]
+        yield "pseudo_library", pseudo_library
 
         if pseudo_library == "SSSP":
             yield "pseudo_version", pseudo_family_list[1]
-            yield "functional", pseudo_family_list[2]
+            functional = pseudo_family_list[2]
+            yield "functional", functional
             yield "pseudo_protocol", pseudo_family_list[3]
         else:
             raise NotImplementedError
     except (KeyError, AttributeError):
         pass
+    yield "pseudo_link", PSEUDO_LINK_MAP[pseudo_library]
+    yield "functional_link", FUNCTIONAL_LINK_MAP[functional]
 
     energy_cutoff_wfc = None
     energy_cutoff_rho = None
     scf_kpoints_distance = None
     bands_kpoints_distance = None
     nscf_kpoints_distance = None
 
-    for work_chain in qeapp_wc.called:
-
-        if energy_cutoff_wfc is None or energy_cutoff_rho is None:
-            try:
-                parameters = work_chain.inputs.relax.base.pw.parameters.get_dict()
-                energy_cutoff_wfc = round(parameters["SYSTEM"]["ecutwfc"])
-                energy_cutoff_rho = round(parameters["SYSTEM"]["ecutrho"])
-            except NotExistentAttributeError:
-                pass
-
-        if scf_kpoints_distance is None:
-            try:
-                scf_kpoints_distance = work_chain.inputs.base__kpoints_distance.value
-            except (AttributeError, NotExistentAttributeError):
-                pass
-            try:
-                scf_kpoints_distance = work_chain.inputs.scf__kpoints_distance.value
-            except (AttributeError, NotExistentAttributeError):
-                pass
-
-        if bands_kpoints_distance is None:
-            try:
-                bands_kpoints_distance = work_chain.inputs.bands_kpoints_distance.value
-            except (AttributeError, NotExistentAttributeError):
-                pass
-
-        if nscf_kpoints_distance is None:
-            try:
-                nscf_kpoints_distance = work_chain.inputs.nscf__kpoints_distance.value
-            except (AttributeError, NotExistentAttributeError):
-                pass
+    if run_relax:
+        pw_parameters = qeapp_wc.inputs.relax.base.pw.parameters.get_dict()
+        scf_kpoints_distance = qeapp_wc.inputs.relax.base.kpoints_distance.value
+    if run_bands:
+        pw_parameters = qeapp_wc.inputs.bands.scf.pw.parameters.get_dict()
+        scf_kpoints_distance = qeapp_wc.inputs.bands.scf.kpoints_distance.value
+        bands_kpoints_distance = qeapp_wc.inputs.bands.bands_kpoints_distance.value
+
+    energy_cutoff_wfc = round(pw_parameters["SYSTEM"]["ecutwfc"])
+    energy_cutoff_rho = round(pw_parameters["SYSTEM"]["ecutrho"])
 
     yield "energy_cutoff_wfc", energy_cutoff_wfc
     yield "energy_cutoff_rho", energy_cutoff_rho
     yield "scf_kpoints_distance", scf_kpoints_distance
     yield "bands_kpoints_distance", bands_kpoints_distance
     yield "nscf_kpoints_distance", nscf_kpoints_distance
 
-    yield "relaxed", "relax__base__pw__parameters" in qeapp_wc.inputs
-    yield "bands_computed", "bands__bands__pw__parameters" in qeapp_wc.inputs
-    yield "pdos_computed", "pdos__dos__parameters" in qeapp_wc.inputs
-
 
 def generate_report_dict(qeapp_wc):
     """Generate a dictionary for reporting the inputs for the `QeAppWorkChain`"""
     return dict(_generate_report_dict(qeapp_wc))
 
 
-FUNCTIONAL_REPORT_MAP = {
-    "LDA": "local density approximation (LDA)",
-    "PBE": "generalized gradient approximation of Perdew-Burke-Ernzerhof (PBE)",
-    "PBEsol": "the revised generalized gradient approximation of Perdew-Burke-Ernzerhof (PBE) for solids",
-}
-
-
 def generate_report_text(report_dict):
     """Generate a text for reporting the inputs for the `QeAppWorkChain`
 

diff --git a/aiidalab_qe/static/__init__.py b/aiidalab_qe/static/__init__.py
diff --git a/aiidalab_qe/static/style.css b/aiidalab_qe/static/style.css
@@ -0,0 +1,42 @@
+:root {
+    --lab-blue: #2097F3;
+    --lab-background: #d3ecff;
+}
+
+table {
+    font-family: arial, sans-serif;
+    border-collapse: collapse;
+    border:1px solid #bbbbbb;
+    width: 100%;
+}
+h3 {
+    margin-top: 0px;
+}
+td, tr {
+    border-left: 2px solid var(--lab-blue);
+    text-align: left;
+    padding: 8px;
+}
+tr {
+    background-color: var(--lab-background);
+}
+tr:nth-child(even) {
+    background-color: #ffffff;
+}
+td:nth-child(even) {
+    border-left: 0px;
+}
+/* Create two equal columns that floats next to each other */
+.column {
+  float: left;
+  width: 50%;
+  padding: 10px;
+  height: 300px; /* Should be removed. Only for demonstration */
+}
+
+/* Clear floats after the columns */
+.row:after {
+  content: "";
+  display: table;
+  clear: both;
+}
diff --git a/aiidalab_qe/static/welcome.jinja b/aiidalab_qe/static/welcome.jinja
@@ -0,0 +1,27 @@
+<head>
+  <style>
+    {{ style }}
+  </style>
+</head>
+
+<body>
+
+<div style="padding-top: 0px; padding-bottom: 0px; line-height: 140%;">
+  <h3>Welcome to the AiiDAlab Quantum ESPRESSO app! 👋</h3>
+
+  The <a href="https://www.quantum-espresso.org/" target="_blank">Quantum ESPRESSO</a> app (or QEapp for short) is a graphical interface for calculating material properties based on density-functional theory (DFT).
+  Each of the properties is calculated by workflows powered by the <a href="https://www.aiida.net/" target="_bland"> AiiDA engine</a>, and maintained in the <a href="https://aiida-quantumespresso.readthedocs.io/en/latest/" target="_blank"> Quantum ESPRESSO plugin</a> for AiiDA.
+
+  <p style="padding-top: 10px; padding-bottom: 10px;">The QEapp allows you to calculate material properties in a simple 3-step process:</p>
+
+  <ol style="list-style-type:none">
+    <li style="padding-top: 2px; padding-bottom: 2px;">🔍 <b>Step 1:</b> Select the structure you want to run.</li>
+    <li style="padding-top: 2px; padding-bottom: 2px;">⚙️ <b>Step 2:</b> Select the properties you are interested in.</li> 
+    <li style="padding-top: 2px; padding-bottom: 2px;">🚀 <b>Step 3:</b> Submit your workflow!</li> 
+  </ol>
+
+  <p style="padding-top: 5px; padding-bottom: 5px;">New users can go straight to the first step and select their structure. Once you've already calculated some properties, you can select the corresponding workflow using the dropdown below.</p>
+  <p style="padding-top: 5px; padding-bottom: 5px;"><em>Happy computing! 🎉</em></p>
+</div>
+
+</body>
diff --git a/aiidalab_qe/static/workflow_summary.jinja b/aiidalab_qe/static/workflow_summary.jinja
@@ -0,0 +1,85 @@
+<head>
+  <style>
+    {{ style }}
+  </style>
+</head>
+
+<body>
+
+<div class="row">
+  <div class="column">
+    <h3>Workchain settings</h3>
+    <table>
+      <tr>
+        <td>Structure geometry optimized</td>
+        <td>{{ relaxed | fmt_yes_no }}</td>
+      </tr>
+      {% if relaxed %}
+      <tr>
+        <td>Optimization method</td>
+        <td>{{ relax_method }}</td>
+      </tr>
+      {% endif %}
+      <tr>
+        <td>Work chain protocol</td>
+        <td>{{ protocol }}</td>
+      </tr>
+      <tr>
+        <td>Magnetism</td>
+        <td>{{ material_magnetic }}</td>
+      </tr>
+      <tr>
+        <td>Electronic type</td>
+        <td>{{ electronic_type }}</td>
+      </tr>
+
+    </table>
+  </div>
+  <div class="column">
+    <h3>Advanced settings</h3>
+    <table>
+      <tr>
+        <td>Functional</td>
+          <td>
+          <a href="{{ functional_link }}" target="_blank">
+            {{ functional }}
+          </a>
+          </td>
+      </tr>
+      <tr>
+        <td>Pseudopotential library</td>
+        <td>
+          <a href="{{ pseudo_link }}" target="_blank">
+            {{ pseudo_library }} {{ pseudo_protocol }} v{{ pseudo_version }}
+          </a>
+        </td>
+      </tr>
+      <tr>
+        <td>Energy cutoff (wave functions)</td>
+        <td>{{ energy_cutoff_wfc }} Ry</td>
+      </tr>
+      <tr>
+        <td>Energy cutoff (charge density)</td>
+        <td>{{ energy_cutoff_rho }} Ry</td>
+      </tr>
+      <tr>
+        <td>K-point mesh distance (SCF)</td>
+        <td>{{ scf_kpoints_distance }} &#8491;<sup>-1</sup></td>
+      </tr>
+      {% if bands_computed %}
+      <tr>
+        <td>K-point line distance (Bands)</td>
+        <td>{{ bands_kpoints_distance }} &#8491;<sup>-1</sup></td>
+      </tr>
+      {% endif %}
+      {% if pdos_computed %}
+      <tr>
+        <td>K-point mesh distance (NSCF)</td>
+        <td>{{ nscf_kpoints_distance }}</td>
+      </tr>
+      {% endif %}
+    </table>
+  </div>
+</div>
+
+</body>