adding ProjwfcBandWorkchain (#787)

* adding ProjwfcBandWorkchain for Fat bands Calculations

docs/source/development/architecture.rst

@@ -49,7 +49,7 @@ The dictionary has the following structure:
             "pseudo_family": "SSSP/1.3/PBEsol/efficiency",
             "kpoints_distance": 0.5,
         },
-        "bands": {"kpath_2d": "hexagonal"},
+        "bands": {},
         "pdos": {...},
         "plugin_1": {...},
         "plugin_2": {...},

docs/source/development/plugin.rst

@@ -210,7 +210,7 @@ The `parameters` passed to the `get_builder` function has the following structur
             "pseudo_family": "SSSP/1.3/PBEsol/efficiency",
             "kpoints_distance": 0.5,
         },
-        "bands": {"kpath_2d": "hexagonal"},
+        "bands": {},
         "pdos": {...},
         "eos": {...},
         "plugin_1": {...},

setup.cfg

@@ -31,6 +31,7 @@ install_requires =
     aiida-pseudo~=1.4
     filelock~=3.8
     importlib-resources~=5.2
+    aiida-wannier90-workflows==2.3.0
 python_requires = >=3.9
 
 [options.packages.find]
@@ -60,6 +61,9 @@ aiidalab_qe.properties =
     electronic_structure = aiidalab_qe.plugins.electronic_structure:electronic_structure
     xas = aiidalab_qe.plugins.xas:xas
 
+aiida.workflows =
+    aiidalab_qe.bands_workchain = aiidalab_qe.plugins.bands.bands_workchain:BandsWorkChain
+
 [aiidalab]
 title = Quantum ESPRESSO
 description = Perform Quantum ESPRESSO calculations

src/aiidalab_qe/app/configuration/workflow.py

@@ -38,14 +38,6 @@ class WorkChainSettings(Panel):
         """<div style="padding-top: 0px; padding-bottom: 0px">
         <h4>Properties</h4></div>"""
     )
-    properties_help = ipw.HTML(
-        """<div style="line-height: 140%; padding-top: 10px; padding-bottom: 0px">
-        The band structure workflow will
-        automatically detect the default path in reciprocal space using the
-        <a href="https://www.materialscloud.org/work/tools/seekpath" target="_blank">
-        SeeK-path tool</a>.</div>"""
-    )
-
     protocol_title = ipw.HTML(
         """<div style="padding-top: 0px; padding-bottom: 0px">
         <h4>Protocol</h4></div>"""
@@ -116,7 +108,6 @@ def update_reminder_info(change, name=name):
             if name in setting_entries:
                 self.properties[name].run.observe(update_reminder_info, "value")
 
-        self.property_children.append(self.properties_help)
         self.children = [
             self.structure_title,
             self.structure_help,

src/aiidalab_qe/app/parameters/qeapp.yaml

@@ -29,6 +29,8 @@ codes:
         code: dos-7.2@localhost
     projwfc:
         code: projwfc-7.2@localhost
+    projwfc_bands:
+        code: projwfc-7.2@localhost
     pw:
         code: pw-7.2@localhost
     pp:

src/aiidalab_qe/plugins/bands/__init__.py

@@ -1,5 +1,6 @@
 # from aiidalab_qe.bands.result import Result
 from aiidalab_qe.common.panel import OutlinePanel
+from aiidalab_qe.common.widgets import QEAppComputationalResourcesWidget
 
 from .result import Result
 from .setting import Setting
@@ -15,8 +16,15 @@ class BandsOutline(OutlinePanel):
 """
 
 
+projwfc_code = QEAppComputationalResourcesWidget(
+    description="projwfc.x",
+    default_calc_job_plugin="quantumespresso.projwfc",
+)
+
+
 bands = {
     "outline": BandsOutline,
+    "code": {"projwfc_bands": projwfc_code},
     "setting": Setting,
     "result": Result,
     "workchain": workchain_and_builder,