add test for workchain

.github/workflows/ci.yml

@@ -51,11 +51,15 @@ jobs:
 
         runs-on: ubuntu-latest
         timeout-minutes: 30
+
         services:
+            postgres:
+                image: postgres:12
             rabbitmq:
                 image: rabbitmq:latest
                 ports:
                     - 5672:5672
+
         steps:
 
             - name: Check out app

setup.cfg

@@ -53,6 +53,7 @@ dev =
 [options.package_data]
 aiidalab_qe.app.parameters = qeapp.yaml
 aiidalab_qe.app.static = *
+aiidalab_qe.app.structure.examples = *
 
 [options.entry_points]
 aiidalab_qe.properties =

src/aiidalab_qe/app/structure/__init__.py

@@ -2,6 +2,8 @@
 
 Authors: AiiDAlab team
 """
+import os
+import pathlib
 import warnings
 
 import aiida
@@ -27,13 +29,14 @@
 
 # The Examples list of (name, file) tuple curretly passed to
 # StructureExamplesWidget.
+file_path = pathlib.Path(__file__).parent.resolve()
 Examples = [
-    ("Silicon (diamond)", "miscellaneous/structures/Si.xyz"),
-    ("Silicon oxide", "miscellaneous/structures/SiO2.xyz"),
-    ("Diamond", "miscellaneous/structures/diamond.cif"),
-    ("Gallium arsenide", "miscellaneous/structures/GaAs.xyz"),
-    ("Gold (fcc)", "miscellaneous/structures/Au.cif"),
-    ("Cobalt (hcp)", "miscellaneous/structures/Co.cif"),
+    ("Silicon (diamond)", os.path.join(file_path, "examples/Si.xyz")),
+    ("Silicon oxide", os.path.join(file_path, "examples/SiO2.xyz")),
+    ("Diamond", os.path.join(file_path, "examples/diamond.cif")),
+    ("Gallium arsenide", os.path.join(file_path, "examples/GaAs.xyz")),
+    ("Gold (fcc)", os.path.join(file_path, "examples/Au.cif")),
+    ("Cobalt (hcp)", os.path.join(file_path, "examples/Co.cif")),
 ]
 
 

src/aiidalab_qe/app/structure/examples/SiO2.xyz

@@ -0,0 +1,8 @@
+6
+Lattice="4.1801 0.0 0.0 0.0 4.1801 0.0 0.0 0.0 2.6678" Properties=species:S:1:pos:R:3:tags:I:1 spacegroup="P 42/m n m" unit_cell=conventional pbc="T T T"
+Si       0.00000000       0.00000000       0.00000000        0
+Si       2.09005000       2.09005000       1.33390000        0
+O       1.28203667       1.28203667       0.00000000        1
+O       2.89806333       2.89806333       0.00000000        1
+O       3.37208667       0.80801333       1.33390000        1
+O       0.80801333       3.37208667       1.33390000        1