Fix bubblepoint function and unit inconsistency in OLI API (#1388)

watertap/tools/oli_api/client.py

@@ -188,17 +188,17 @@ def generate_dbs_file(
             dbs_file_inputs["modelName"] = "OLI_analysis"
 
         # TODO: unknown bug where only "liquid1" phase is found in Flash analysis
-        valid_phases = ["liquid1", "vapor", "solid", "liquid2"]
+        self.valid_phases = ["liquid1", "vapor", "solid", "liquid2"]
         if phases is not None:
-            invalid_phases = [p for p in phases if p not in valid_phases]
+            invalid_phases = [p for p in phases if p not in self.valid_phases]
             if invalid_phases:
                 raise RuntimeError(
                     "Failed DBS file generation. "
                     + f"Unexpected phase(s): {invalid_phases}"
                 )
             dbs_file_inputs["phases"] = phases
         else:
-            dbs_file_inputs["phases"] = ["liquid1", "solid"]
+            dbs_file_inputs["phases"] = ["liquid1", "solid", "vapor"]
 
         valid_databanks = ["XSC"]
         if databanks is not None:
@@ -333,7 +333,29 @@ def _get_flash_mode(self, dbs_file_id, flash_method, burst_job_tag=None):
         headers = self.credential_manager.headers
         base_url = self.credential_manager.engine_url
         valid_get_flashes = ["corrosion-contact-surface", "chemistry-info"]
-        valid_post_flashes = ["isothermal", "corrosion-rates", "wateranalysis"]
+        valid_post_flashes = [
+            "isothermal",
+            "corrosion-rates",
+            "wateranalysis",
+            "bubblepoint",
+        ]
+
+        if flash_method in [
+            "bubblepoint",
+            # TODO: uncomment the methods below only after trying and testing
+            # "dewpoint",
+            # "vapor-amount",
+            # "vapor-fraction",
+            # "isochoric",
+        ]:
+            dbs_summary = self.get_dbs_file_summary(dbs_file_id)
+            phase_list = dbs_summary["chemistry_info"]["result"]["phases"]
+
+            if "vapor" not in phase_list:
+                raise RuntimeError(
+                    "A vapor function ('{flash_method}') was called without included 'vapor' as a phase in the model"
+                )
+
         if flash_method in valid_get_flashes:
             mode = "GET"
             url = f"{base_url}/file/{dbs_file_id}/{flash_method}"

watertap/tools/oli_api/conftest.py

@@ -56,6 +56,7 @@
     CredentialManager,
     cryptography_available,
 )
+import re
 
 
 @pytest.fixture(scope="session")
@@ -102,6 +103,37 @@ def oliapi_instance(
         cred_file_path.unlink()
 
 
+@pytest.fixture(scope="function")
+def oliapi_instance_with_invalid_phase(
+    tmp_path: Path,
+    auth_credentials: dict,
+    local_dbs_file: Path,
+    source_water: dict,
+) -> OLIApi:
+
+    if not cryptography_available:
+        pytest.skip(reason="cryptography module not available.")
+    cred_file_path = tmp_path / "pytest-credentials.txt"
+
+    credentials = {
+        **auth_credentials,
+        "config_file": cred_file_path,
+    }
+    credential_manager = CredentialManager(**credentials, test=True)
+    with OLIApi(credential_manager, interactive_mode=False) as oliapi:
+        oliapi.upload_dbs_file(str(local_dbs_file))
+        with pytest.raises(
+            RuntimeError,
+            match=re.escape(
+                "Failed DBS file generation. Unexpected phase(s): ['invalid_phase']"
+            ),
+        ):
+            oliapi.generate_dbs_file(source_water, phases=["invalid_phase"])
+        yield oliapi
+    with contextlib.suppress(FileNotFoundError):
+        cred_file_path.unlink()
+
+
 @pytest.fixture
 def flash_instance(scope="session"):
     flash = Flash()

watertap/tools/oli_api/flash.py

@@ -44,7 +44,7 @@
 # derivative works, incorporate into other computer software, distribute, and sublicense such enhancements
 # or derivative works thereof, in binary and source code form.
 ###############################################################################
-__author__ = "Oluwamayowa Amusat, Alexander Dudchenko, Paul Vecchiarelli"
+__author__ = "Oluwamayowa Amusat, Alexander Dudchenko, Paul Vecchiarelli, Adam Atia"
 
 
 import logging
@@ -66,6 +66,8 @@
     output_unit_set,
 )
 
+from numpy import reshape, sqrt
+
 _logger = logging.getLogger(__name__)
 handler = logging.StreamHandler()
 formatter = logging.Formatter(
@@ -469,6 +471,7 @@ def configure_flash_analysis(
             "vapor-fraction",
             "isochoric",
         ]:
+
             if calculated_variable is not None:
                 if calculated_variable not in ["temperature", "pressure"]:
                     raise RuntimeError(
@@ -1062,6 +1065,7 @@ def _find_props(data, path=None):
             raise RuntimeError(f"Unexpected type for data: {type(data)}")
 
     def _get_nested_data(data, keys):
+
         for key in keys:
             data = data[key]
         return data
@@ -1080,6 +1084,7 @@ def _extract_values(data, keys):
                 if "unit" in values:
                     unit = values["unit"] if values["unit"] else "dimensionless"
                     extracted_values.update({"units": unit})
+
             elif all(k in values for k in ["found", "phase"]):
                 extracted_values = values
             else:
@@ -1089,14 +1094,31 @@ def _extract_values(data, keys):
                         "units": unit,
                         "values": values["value"],
                     }
-                else:
+                elif "values" in values:
                     extracted_values = {
                         k: {
                             "units": unit,
                             "values": values["values"][k],
                         }
                         for k, v in values["values"].items()
                     }
+                elif "data" in values:
+                    # intended for vaporDiffusivityMatrix
+                    mat_dim = int(sqrt(len(values["data"])))
+                    diffmat = reshape(values["data"], newshape=(mat_dim, mat_dim))
+
+                    extracted_values = {
+                        f'({values["speciesNames"][i]},{values["speciesNames"][j]})': {
+                            "units": values["unit"],
+                            "values": diffmat[i][j],
+                        }
+                        for i in range(len(diffmat))
+                        for j in range(i, len(diffmat))
+                    }
+                else:
+                    raise NotImplementedError(
+                        f"results structure not accounted for. results:\n{values}"
+                    )
         else:
             raise RuntimeError(f"Unexpected type for data: {type(values)}")
         return extracted_values
@@ -1126,7 +1148,10 @@ def _create_input_dict(props, result):
                     if isinstance(prop[-1], int):
                         prop_tag = _get_nested_data(result, prop)["name"]
             else:
-                _logger.warning(f"Unexpected result in result")
+                _logger.warning(
+                    f"Unexpected result:\n{result}\n\ninput_dict:\n{input_dict}"
+                )
+
             label = f"{prop_tag}_{phase_tag}" if phase_tag else prop_tag
             input_dict[k][label] = _extract_values(result, prop)
         return input_dict

watertap/tools/oli_api/tests/test_client.py

@@ -67,3 +67,15 @@ def test_get_dbs_file_summary(oliapi_instance: OLIApi, local_dbs_file: Path):
     oliapi_instance.get_user_dbs_file_ids()
     dbs_file_id = oliapi_instance.upload_dbs_file(local_dbs_file)
     oliapi_instance.get_dbs_file_summary(dbs_file_id)
+
+
+@pytest.mark.unit
+def test_valid_phases(oliapi_instance: OLIApi):
+    valid_phases = ["liquid1", "vapor", "solid", "liquid2"]
+    for v in oliapi_instance.valid_phases:
+        assert v in valid_phases
+
+
+@pytest.mark.unit
+def test_invalid_phases(oliapi_instance_with_invalid_phase: OLIApi):
+    oliapi_instance_with_invalid_phase

watertap/tools/oli_api/tests/test_flash.py

@@ -142,3 +142,33 @@ def test_isothermal_flash_survey(
         dbs_file_id,
         isothermal_input,
     )
+
+
+@pytest.mark.unit
+def test_bubble_point(
+    flash_instance: Flash, source_water: dict, oliapi_instance: OLIApi, tmp_path: Path
+):
+    dbs_file_id = oliapi_instance.session_dbs_files[-1]
+
+    stream_input = flash_instance.configure_water_analysis(source_water)
+    inflows = flash_instance.get_apparent_species_from_true(
+        stream_input,
+        oliapi_instance,
+        dbs_file_id,
+    )
+    bubblepoint_input = flash_instance.configure_flash_analysis(
+        inflows=inflows,
+        flash_method="bubblepoint",
+        calculated_variable="pressure",
+    )
+
+    saturation_pressure = flash_instance.run_flash(
+        "bubblepoint",
+        oliapi_instance,
+        dbs_file_id,
+        bubblepoint_input,
+    )
+
+    pytest.approx(
+        saturation_pressure["result"]["calculatedVariables"]["values"][0], rel=1e-3
+    ) == 32.04094