Integrate LOBSTER apps into crystal toolkit

.github/workflows/pull-request.yml

@@ -39,6 +39,7 @@ jobs:
           python${{ matrix.python-version }} -m pip install -r requirements/ubuntu-latest_py${{ matrix.python-version }}_extras.txt
           python${{ matrix.python-version }} -m pip install --upgrade pip
           python${{ matrix.python-version }} -m pip install --no-deps .[server,test]
+          python${{ matrix.python-version }} -m pip install lobsterpy
       - name: Test modules
         run: python${{ matrix.python-version }} -m pytest --cov=crystal_toolkit --cov-report=xml tests
       - name: Test example apps

crystal_toolkit/_version.py

@@ -0,0 +1 @@
+__version__ = "2020.8.15.dev2217"

crystal_toolkit/apps/examples/cohp.py

@@ -0,0 +1,37 @@
+import dash
+from monty.serialization import loadfn
+
+import crystal_toolkit.components as ctc
+from crystal_toolkit.helpers.layouts import H3, Container
+from crystal_toolkit.settings import SETTINGS
+
+# load example task doc with LOBSTER data
+
+task_doc = loadfn("lobstertaskdoc.json")
+
+# example layout to demonstrate content of component
+
+cohp_component = ctc.CohpAndDosComponent(
+    density_of_states=task_doc.dos,
+    lobsterpy_text_description={
+        "all": task_doc.lobsterpy_text,
+        "cation-anion": task_doc.lobsterpy_text_cation_anion,
+    },
+    calc_quality_description=task_doc.calc_quality_text,
+    cohp_plot_data={
+        "all": task_doc.lobsterpy_data.cohp_plot_data.data,
+        "cation-anion": task_doc.lobsterpy_data_cation_anion.cohp_plot_data.data,
+    },
+    structure=task_doc.structure,
+    obj_icohp=task_doc.icohp_list,
+    obj_charge=task_doc.charges,
+)
+
+layout = Container([H3("LOBSTER Example"), cohp_component.layout()])
+
+app = dash.Dash(assets_folder=SETTINGS.ASSETS_PATH, prevent_initial_callbacks=False)  #
+
+ctc.register_crystal_toolkit(app, layout=layout)
+
+if __name__ == "__main__":
+    app.run(debug=True, port=8051)

crystal_toolkit/apps/examples/localenv.py

@@ -0,0 +1,28 @@
+import dash
+from monty.serialization import loadfn
+
+import crystal_toolkit.components as ctc
+from crystal_toolkit.components.localenv import LocalEnvironmentPanel
+from crystal_toolkit.helpers.layouts import H3, Container
+from crystal_toolkit.settings import SETTINGS
+
+task_doc = loadfn("lobstertaskdoc.json")
+
+local_env_component = LocalEnvironmentPanel(
+    default_data={
+        "structure": task_doc.structure,
+        "obj_icohp": task_doc.icohp_list,
+        "obj_charge": task_doc.charges,
+    },
+)
+
+layout = Container(
+    [H3("LocalEnv Example"), local_env_component.panel_layout(open_by_default=False)]
+)
+
+app = dash.Dash(assets_folder=SETTINGS.ASSETS_PATH, prevent_initial_callbacks=False)
+
+ctc.register_crystal_toolkit(app, layout=layout)
+
+if __name__ == "__main__":
+    app.run(debug=True, port=8051)

crystal_toolkit/components/__init__.py

@@ -4,6 +4,11 @@
     BandstructureAndDosComponent,
     BandstructureAndDosPanelComponent,
 )
+
+# from crystal_toolkit.components.transformations.rattle import (
+#     MonteCarloRattleTransformationComponent,
+# )
+from crystal_toolkit.components.cohp import CohpAndDosComponent
 from crystal_toolkit.components.diffraction import XRayDiffractionComponent
 from crystal_toolkit.components.diffraction_tem import TEMDiffractionComponent
 from crystal_toolkit.components.fermi_surface import FermiSurfaceComponent
@@ -33,10 +38,6 @@
 from crystal_toolkit.components.transformations.grainboundary import (
     GrainBoundaryTransformationComponent,
 )
-
-# from crystal_toolkit.components.transformations.rattle import (
-#     MonteCarloRattleTransformationComponent,
-# )
 from crystal_toolkit.components.transformations.slab import SlabTransformationComponent
 from crystal_toolkit.components.transformations.substitution import (
     SubstitutionTransformationComponent,