test test

docs/source/conf.py

@@ -16,7 +16,7 @@
 
 from aiida.manage.configuration import load_documentation_profile
 
-sys.path.insert(0, "/Users/chemlab/anaconda3/bin")
+# sys.path.insert(0, "/Users/chemlab/anaconda3/bin")
 import aiida_aimall
 
 # -- AiiDA-related setup --------------------------------------------------

tests/test_calculations.py

@@ -1,39 +1,40 @@
 """ Tests for calculations."""
-import os
+# import os
 
-from aiida.engine import run
-from aiida.orm import Dict, SinglefileData  # , load_code
-from aiida.plugins import CalculationFactory, DataFactory
+# from aiida.engine import run
+# from aiida.orm import Dict, SinglefileData  # , load_code
+# from aiida.plugins import CalculationFactory, DataFactory
+from aiida.plugins import DataFactory
 
-from . import TEST_DIR
+# from . import TEST_DIR
 
 
-def test_process(aimall_code):
+def test_data():
     # def test_process():
     """Test running a calculation
     note this does not test that the expected outputs are created of output parsing"""
     # load_profile()
     # Prepare input parameters
     AimqbParameters = DataFactory("aimall")
     parameters = AimqbParameters({"naat": 2, "nproc": 2, "atlaprhocps": True})
+    assert isinstance(parameters is AimqbParameters)
+    # file = SinglefileData(
+    #     file=os.path.join(TEST_DIR, "input_files", "water_wb97xd_augccpvtz_qtaim.wfx")
+    # )
+    # # code = load_code("aimall")
+    # # set up calculation
+    # builder = CalculationFactory("aimall").get_builder()
+    # builder.code = aimall_code
+    # builder.parameters = parameters
+    # builder.file = file
+    # builder.metadata.options.resources = {
+    #     "num_machines": 1,
+    #     "tot_num_mpiprocs": 2,
+    # }
 
-    file = SinglefileData(
-        file=os.path.join(TEST_DIR, "input_files", "water_wb97xd_augccpvtz_qtaim.wfx")
-    )
-    # code = load_code("aimall")
-    # set up calculation
-    builder = CalculationFactory("aimall").get_builder()
-    builder.code = aimall_code
-    builder.parameters = parameters
-    builder.file = file
-    builder.metadata.options.resources = {
-        "num_machines": 1,
-        "tot_num_mpiprocs": 2,
-    }
+    # result = run(builder)
+    # computed_atomic_props = result["atomic_properties"]
+    # computed_bcp_props = result["bcp_properties"]
 
-    result = run(builder)
-    computed_atomic_props = result["atomic_properties"]
-    computed_bcp_props = result["bcp_properties"]
-
-    assert computed_atomic_props is Dict
-    assert computed_bcp_props is Dict
+    # assert type(computed_atomic_props) is Dict
+    # assert type(computed_bcp_props) is Dict