Test GaussianWFXCalculation

docs/source/conf.py

@@ -201,6 +201,7 @@
         "py:class",
         "aiida_submission_controller.from_group.FromGroupSubmissionController",
     ),
+    ("py:class", "SinglefileData"),
 ]
 
 

tests/calculations/test_gaussianwfxcalculation.py

@@ -0,0 +1,48 @@
+"""tests for AimqbCalculation"""
+
+
+from aiida.common import datastructures
+from aiida.orm import Dict, Str
+
+
+def test_gaussianwfx_default(fixture_sandbox, generate_calc_job, fixture_code):
+    """Tests that a GaussianWFXCalculation can be instantiated"""
+    entry_point_name = "gaussianwfx"
+    g16_sp_params = {
+        "functional": "PBE1PBE",
+        "basis_set": "6-31g",
+        "charge": 0,
+        "multiplicity": 2,
+        "link0_parameters": {
+            "%chk": "aiida.chk",
+            "%mem": "1024MB",
+            "%nprocshared": 4,
+        },
+        "route_parameters": {
+            "scf": {
+                "maxcycle": 128,
+                "cdiis": None,
+            },
+            "nosymm": None,
+            "output": "wfx",
+            "opt": "tight",
+        },
+        "input_parameters": {"output.wfx": None},  # appended at the end of the input
+    }
+    inputs = {
+        "fragment_label": "H",
+        "code": fixture_code("gaussianwfx"),
+        "parameters": Dict(g16_sp_params),
+        "structure_str": Str("H 0.0 0.0 0.0"),
+        "metadata": {
+            "options": {
+                "resources": {"num_machines": 1, "tot_num_mpiprocs": 1},
+                "max_memory_kb": int(3200 * 1.25) * 1024,
+                "max_wallclock_seconds": 604800,
+            }
+        },
+    }
+
+    calc_info = generate_calc_job(fixture_sandbox, entry_point_name, inputs)
+    assert isinstance(calc_info, datastructures.CalcInfo)
+    assert isinstance(calc_info.codes_info[0], datastructures.CodeInfo)