Handle aiidalab#787

edan-bainglass · Oct 23, 2024 · a72e271 · a72e271
1 parent 05f15c2
commit a72e271
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Showing 16 changed files with 617 additions and 279 deletions.
diff --git a/docs/source/development/architecture.rst b/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": {...},

diff --git a/docs/source/development/plugin.rst b/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": {...},

diff --git a/setup.cfg b/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

diff --git a/src/aiidalab_qe/app/configuration/workflow.py b/src/aiidalab_qe/app/configuration/workflow.py
@@ -154,12 +154,12 @@ def render(self):
                     self.spin_type,
                 ]
             ),
+            *self.property_children,
             ipw.HTML("""
                 <div style="padding-top: 0px; padding-bottom: 0px">
                     <h4>Protocol</h4>
                 </div>
             """),
-            *self.property_children,
             ipw.HTML("Select the protocol:", layout=ipw.Layout(flex="1 1 auto")),
             self.protocol,
             ipw.HTML("""

diff --git a/src/aiidalab_qe/app/parameters/qeapp.yaml b/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:

diff --git a/src/aiidalab_qe/plugins/bands/__init__.py b/src/aiidalab_qe/plugins/bands/__init__.py
@@ -1,4 +1,5 @@
 # from aiidalab_qe.bands.result import Result
+from aiidalab_qe.app.submission.code.model import CodeModel
 from aiidalab_qe.common.panel import PanelOutline
 
 from .model import BandsModel
@@ -19,6 +20,12 @@ class BandsOutline(PanelOutline):
 bands = {
     "outline": BandsOutline,
     "model": BandsModel,
+    "code": {
+        "projwfc_bands": CodeModel(
+            description="projwfc.x",
+            default_calc_job_plugin="quantumespresso.projwfc",
+        ),
+    },
     "setting": Setting,
     "result": Result,
     "workchain": workchain_and_builder,