Add HP plugin

setup.cfg

@@ -58,6 +58,7 @@ aiidalab_qe.properties =
     xps = aiidalab_qe.plugins.xps:xps
     electronic_structure = aiidalab_qe.plugins.electronic_structure:electronic_structure
     xas = aiidalab_qe.plugins.xas:xas
+    hp = aiidalab_qe.plugins.hp:hp
 
 [aiidalab]
 title = Quantum ESPRESSO

src/aiidalab_qe/common/setup_codes.py

@@ -41,6 +41,7 @@
     "pw2wannier90",
     "q2r",
     "xspectra",
+    "hp",
 )
 
 

src/aiidalab_qe/plugins/hp/__init__.py

@@ -0,0 +1,24 @@
+from aiidalab_qe.common.panel import OutlinePanel
+from aiidalab_widgets_base import ComputationalResourcesWidget
+
+from .result import Result
+from .workchain import workchain_and_builder
+
+
+class HpOutline(OutlinePanel):
+    title = "HP calculation"
+    help = """"""
+
+
+hp_code = ComputationalResourcesWidget(
+    description="hp.x",
+    default_calc_job_plugin="quantumespresso.hp",
+)
+
+
+hp = {
+    "outline": HpOutline,
+    "code": {"hp": hp_code},
+    "result": Result,
+    "workchain": workchain_and_builder,
+}

src/aiidalab_qe/plugins/hp/result.py

@@ -0,0 +1,67 @@
+import ipywidgets as ipw
+from aiidalab_qe.common.panel import ResultPanel
+
+
+class Result(ResultPanel):
+    title = "Bader Charge"
+    workchain_labels = ["bader"]
+
+    def __init__(self, node=None, **kwargs):
+        super().__init__(node=node, **kwargs)
+        self.summary_view = ipw.HTML()
+
+    def _update_view(self):
+        structure = self.node.inputs.bader.structure
+        bader_charge = self.outputs.bader.bader.bader_charge.get_array("charge")
+        self._generate_table(structure, bader_charge)
+        self.children = [
+            ipw.HBox(
+                children=[self.summary_view],
+                layout=ipw.Layout(justify_content="space-between", margin="10px"),
+            ),
+        ]
+
+    def _generate_table(self, structure, bader_charge):
+        # get index and element form AiiDA StructureData
+        site_index = [site.kind_name for site in structure.sites]
+
+        # Start of the HTML string for the table
+        html_str = """<div class="custom-table" style="padding-top: 0px; padding-bottom: 0px">
+                    <h4>Bader Charge Table</h4>
+                    <style>
+                        .custom-table table, .custom-table th, .custom-table td {
+                            border: 1px solid black;
+                            border-collapse: collapse;
+                            text-align: left;
+                            padding: 8px;
+                        }
+                        .custom-table th, .custom-table td {
+                            min-width: 120px;
+                            word-wrap: break-word;
+                        }
+                        .custom-table table {
+                            width: 100%;
+                            font-size: 0.8em;
+                        }
+                    </style>
+                    <table>
+                        <tr>
+                            <th>Site Index</th>
+                            <th>Element</th>
+                            <th>Bader Charge</th>
+                        </tr>"""
+
+        # Add rows to the table based on the bader_charge
+        for i in range(len(site_index)):
+            html_str += f"""
+                        <tr>
+                            <td>{i}</td>
+                            <td>{site_index[i]}</td>
+                            <td>{bader_charge[i]:1.3f}</td>
+                        </tr>"""
+
+        # Close the table and div tags
+        html_str += """
+                    </table>
+                    </div>"""
+        self.summary_view = ipw.HTML(html_str)

src/aiidalab_qe/plugins/hp/workchain.py

@@ -0,0 +1,68 @@
+from aiida_quantumespresso_hp.workflows.hp.main import HpWorkChain
+
+
+def check_codes(pw_code, hp_code):
+    """Check that the codes are installed on the same computer."""
+    if (
+        not any(
+            [
+                pw_code is None,
+                hp_code is None,
+            ]
+        )
+        and len(
+            set(
+                (
+                    pw_code.computer.pk,
+                    hp_code.computer.pk,
+                )
+            )
+        )
+        != 1
+    ):
+        raise ValueError(
+            "All selected codes must be installed on the same computer. This is because the "
+            "HP calculations rely on large files that are not retrieved by AiiDA."
+        )
+
+
+def get_builder(codes, structure, parameters, **kwargs):
+    pw_code = codes.get("pw")
+    hp_code = codes.get("hp")
+    check_codes(pw_code, hp_code)
+    protocol = parameters["workchain"]["protocol"]
+
+    overrides = {
+        "parallelize_atoms": True,
+        "parallelize_qpoints": True,
+        "hp": {
+            "hubbard_structure": structure,
+            "metadata": {
+                "options": {
+                    "resources": {
+                        "num_machines": 1,
+                        "num_mpiprocs_per_machine": 2,
+                    },
+                }
+            },
+        },
+        "qpoints_distance": 1000,  # to get few q points
+    }
+    if hp_code is not None:
+        builder = HpWorkChain.get_builder_from_protocol(
+            code=hp_code,
+            protocol=protocol,
+            overrides=overrides,
+            **kwargs,
+        )
+    else:
+        raise ValueError("The hp_code and bader_code are required.")
+    return builder
+
+
+workchain_and_builder = {
+    "workchain": HpWorkChain,
+    "exclude": ("clean_workdir", "structure", "relax"),
+    "get_builder": get_builder,
+    "input_from_ctx": {"hp.parent_folder": "scf_folder"},
+}

src/aiidalab_qe/workflows/__init__.py

@@ -204,7 +204,8 @@ def inspect_relax(self):
                 f"PwRelaxWorkChain failed with exit status {workchain.exit_status}"
             )
             return self.exit_codes.ERROR_SUB_PROCESS_FAILED_RELAX
-
+        # save the remote folder so that the next workchain can use it
+        self.ctx.scf_folder = workchain.outputs.remote_folder
         if "output_structure" in workchain.outputs:
             self.ctx.current_structure = workchain.outputs.output_structure
             self.ctx.current_number_of_bands = (
@@ -228,6 +229,9 @@ def run_plugin(self):
             )
             inputs.metadata.call_link_label = name
             inputs.structure = self.ctx.current_structure
+            # set the scf parent folder and other inputs from the context
+            for key, value in entry_point.get("input_from_ctx", {}).items():
+                setattr(inputs, key, self.ctx[value])
             inputs = prepare_process_inputs(plugin_workchain, inputs)
             running = self.submit(plugin_workchain, **inputs)
             self.report(f"launching plugin {name} <{running.pk}>")