Modify dft tests to use qcschema instead of xyz. (#8577)

Co-authored-by: Adam Grofe <[email protected]>

Author: adam-grofe

src/quantum/azext_quantum/tests/latest/input_data/dft_molecule_failure_bad_params.json

@@ -0,0 +1,12 @@
+{
+  "schema_name": "qcschema_input",
+  "molecule": {
+    "symbols": [ "H", "H", "O" ],
+    "geometry": [ 0.0, 0.9259658, -1.492884, 0.0, 0.9259658, 1.4928836, 0.0, -0.226767, 0.0 ]
+  },
+  "driver": "NotImplemented",
+  "model": {
+    "method": "b3lyp",
+    "basis": "def2-svp"
+  }
+}

src/quantum/azext_quantum/tests/latest/input_data/dft_molecule_failure_no_convergence.json

@@ -0,0 +1,45 @@
+{
+  "schema_name": "qcschema_optimization_input",
+  "schema_version": 1,
+  "initial_molecule": {
+    "extras": {},
+    "symbols": [
+      "C",
+      "H",
+      "H",
+      "H",
+      "O",
+      "H"
+    ],
+    "geometry": [
+      -0.8756635443962137,
+      0.25558568601582665,
+      -11.45827667880426,
+      -0.4978438350221539,
+      -1.205215593021271,
+      -12.8661420546337,
+      -2.863990058618547,
+      0.8281280629070027,
+      -11.609419376142775,
+      0.3380882421810811,
+      1.893655772280663,
+      -11.845096394227674,
+      -0.349613980691185,
+      -0.8008275791386757,
+      -9.057920041103289,
+      -0.6117419460857874,
+      0.4602802397698158,
+      -7.766292837153531
+    ]
+  },
+  "input_specification": {
+    "model": {
+      "method": "b3lyp",
+      "basis": "def2-svp"
+    },
+    "keywords": {
+      "max_scf_steps": 3
+    },
+    "driver": "gradient"
+  }
+}

src/quantum/azext_quantum/tests/latest/input_data/dft_molecule_success.json

@@ -0,0 +1,12 @@
+{
+  "schema_name": "qcschema_input",
+  "molecule": {
+    "symbols": [ "H", "H", "O" ],
+    "geometry": [ 0.0, 0.9259658, -1.492884, 0.0, 0.9259658, 1.4928836, 0.0, -0.226767, 0.0 ]
+  },
+  "driver": "gradient",
+  "model": {
+    "method": "b3lyp",
+    "basis": "def2-svp"
+  }
+}

src/quantum/azext_quantum/tests/latest/test_quantum_jobs.py

@@ -280,27 +280,26 @@ def test_submit_dft(self):
         self.cmd(f"az quantum workspace set -g {test_resource_group} -w {test_workspace_temp} -l {test_location}")
 
         # Run a "microsoft.dft" job to test that successful job returns proper output
-        results = self.cmd("az quantum run -t microsoft.dft --job-input-format microsoft.xyz.v1 --job-output-format microsoft.dft-results.v1 --job-input-file src/quantum/azext_quantum/tests/latest/input_data/dft_molecule_success.xyz --job-params {{\\\"tasks\\\":[{{\\\"taskType\\\":\\\"spe\\\",\\\"basisSet\\\":{{\\\"name\\\":\\\"def2-svp\\\",\\\"cartesian\\\":false}},\\\"xcFunctional\\\":{{\\\"name\\\":\\\"m06-2x\\\",\\\"gridLevel\\\":4}},\\\"scf\\\":{{\\\"method\\\":\\\"rks\\\",\\\"maxSteps\\\":100,\\\"convergeThreshold\\\":1e-8}}}}]}} -o json").get_output_in_json()
+        results = self.cmd("az quantum run -t microsoft.dft --job-input-format microsoft.qc-schema.v1 --job-output-format microsoft.dft-results.v1 --job-input-file src/quantum/azext_quantum/tests/latest/input_data/dft_molecule_success.json -o json").get_output_in_json()
         self.assertIsNotNone(results["results"])
         self.assertTrue(len(results["results"]) == 1)
         self.assertTrue(results["results"][0]["success"])
 
         # Run a "microsoft.dft" job to test that failed run returns "Job"-object if job didn't produce any output
         # In the test case below the run doesn't produce any output since the job fails on input parameter validation (i.e. taskType: "invalidTask")
-        results = self.cmd("az quantum run -t microsoft.dft --job-input-format microsoft.xyz.v1 --job-output-format microsoft.dft-results.v1 --job-input-file src/quantum/azext_quantum/tests/latest/input_data/dft_molecule_success.xyz --job-params {{\\\"tasks\\\":[{{\\\"taskType\\\":\\\"invalidTask\\\",\\\"basisSet\\\":{{\\\"name\\\":\\\"def2-svp\\\",\\\"cartesian\\\":false}},\\\"xcFunctional\\\":{{\\\"name\\\":\\\"m06-2x\\\",\\\"gridLevel\\\":4}},\\\"scf\\\":{{\\\"method\\\":\\\"rks\\\",\\\"maxSteps\\\":100,\\\"convergeThreshold\\\":1e-8}}}}]}} -o json").get_output_in_json()
-        self.assertEqual("Job", results["itemType"])  # the object is a "Job"-object
-        self.assertEqual("Failed", results["status"])
-        self.assertIsNotNone(results["errorData"])
-        self.assertEqual("InvalidInputData", results["errorData"]["code"])
-        self.assertEqual("microsoft.dft", results["target"])
+        results = self.cmd("az quantum run -t microsoft.dft --job-input-format microsoft.qc-schema.v1 --job-output-format microsoft.dft-results.v1 --job-input-file src/quantum/azext_quantum/tests/latest/input_data/dft_molecule_failure_bad_params.json  -o json").get_output_in_json()
+        self.assertIsNotNone(results["results"])
+        self.assertTrue(len(results["results"]) == 1)
+        self.assertFalse(results["results"][0]["success"])
+        self.assertTrue(results["results"][0]["error"]["error_type"] == "input_error")
 
         # Run a "microsoft.dft" job to test that failed run returns output if it was produced by the job
         # In the test case below the job fails to converge in "maxSteps", but it still produces the output with a detailed message
-        results = self.cmd("az quantum run -t microsoft.dft --job-input-format microsoft.xyz.v1 --job-output-format microsoft.dft-results.v1 --job-input-file src/quantum/azext_quantum/tests/latest/input_data/dft_molecule_failure.xyz --job-params {{\\\"tasks\\\":[{{\\\"taskType\\\":\\\"go\\\",\\\"basisSet\\\":{{\\\"name\\\":\\\"def2-tzvpp\\\",\\\"cartesian\\\":false}},\\\"xcFunctional\\\":{{\\\"name\\\":\\\"m06-2x\\\",\\\"gridLevel\\\":4}},\\\"scf\\\":{{\\\"method\\\":\\\"rks\\\",\\\"maxSteps\\\":5,\\\"convergeThreshold\\\":1e-8}},\\\"geometryOptimization\\\":{{\\\"gdiis\\\":false}}}}]}} -o json").get_output_in_json()
-        self.assertTrue("itemType" not in results or results["itemType"] != "Job")  # the object is not a "Job"-object
+        results = self.cmd("az quantum run -t microsoft.dft --job-input-format microsoft.qc-schema.v1 --job-output-format microsoft.dft-results.v1 --job-input-file src/quantum/azext_quantum/tests/latest/input_data/dft_molecule_failure_no_convergence.json  -o json").get_output_in_json()
         self.assertIsNotNone(results["results"])
         self.assertTrue(len(results["results"]) == 1)
         self.assertFalse(results["results"][0]["success"])
+        self.assertTrue(results["results"][0]["error"]["error_type"] == "convergence_error")
 
         self.cmd(f'az quantum workspace delete -g {test_resource_group} -w {test_workspace_temp}')