prisma-api 0.3.6__tar.gz → 0.3.7__tar.gz

{prisma_api-0.3.6 → prisma_api-0.3.7}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: prisma_api
-Version: 0.3.6
+Version: 0.3.7
 Summary: A package for interacting with PrISMa Platform APIs. PrISMa is a holistic system for numerical synthesis and assessment of Metal-Organic Frameworks and their applications, for Direct Air Capture of CO2. For more information, see: https://prisma.hw.ac.uk.
 Author-email: RCCS-CaptureTeam <team@prisma-platform.org>
 License: GNUv3
@@ -20,8 +20,8 @@ Dynamic: license-file
 
 # PrISMa API
 
-![Tests](https://img.shields.io/badge/tests-passing-brightgreen)
-![Coverage](https://img.shields.io/badge/test%20coverage-passing-brightgreen)
+[![CI](https://github.com/RCCS-CaptureTeam/prisma_api/actions/workflows/ci.yml/badge.svg?branch=main)](https://github.com/RCCS-CaptureTeam/prisma_api/actions/workflows/ci.yml)
+[![Coverage](https://codecov.io/gh/RCCS-CaptureTeam/prisma_api/graph/badge.svg?branch=main)](https://codecov.io/gh/RCCS-CaptureTeam/prisma_api)
 
 Python client for the PrISMa platform APIs.
 

{prisma_api-0.3.6 → prisma_api-0.3.7}/README.md

@@ -1,7 +1,7 @@
 # PrISMa API
 
-![Tests](https://img.shields.io/badge/tests-passing-brightgreen)
-![Coverage](https://img.shields.io/badge/test%20coverage-passing-brightgreen)
+[![CI](https://github.com/RCCS-CaptureTeam/prisma_api/actions/workflows/ci.yml/badge.svg?branch=main)](https://github.com/RCCS-CaptureTeam/prisma_api/actions/workflows/ci.yml)
+[![Coverage](https://codecov.io/gh/RCCS-CaptureTeam/prisma_api/graph/badge.svg?branch=main)](https://codecov.io/gh/RCCS-CaptureTeam/prisma_api)
 
 Python client for the PrISMa platform APIs.
 

{prisma_api-0.3.6 → prisma_api-0.3.7}/prisma_api/__init__.py

@@ -1,4 +1,4 @@
-__version__ = "0.3.6"
+__version__ = "0.3.7"
 
 
 from prisma_api.prisma_api import prisma_api as init        # Main prisma_api class for initialisation

{prisma_api-0.3.6 → prisma_api-0.3.7}/prisma_api/prisma_api_v2.py

@@ -20,6 +20,7 @@ import pandas as pd
 import requests
 from typing import Any
 from urllib.parse import urlencode
+import warnings
 
 
 _BASE_PROD = "https://prisma-platform.org/api/v2"
@@ -144,7 +145,7 @@ class PrismaAPIv2:
     def upsert_flowsheets(
         self,
         flowsheets: pd.DataFrame | list[dict],
-        screening_analysis_name: str,
+        screening_analysis_name: str | None = None,
         on_exists: str = "append",
         appendix: str = "_v4",
     ) -> dict:
@@ -157,8 +158,10 @@ class PrismaAPIv2:
 
         Args:
             flowsheets: DataFrame or list of dict payload records.
-            screening_analysis_name: Required analysis identifier forwarded to the
-                API for upsert attribution/routing.
+            screening_analysis_name: Optional analysis identifier forwarded to the
+                API for upsert attribution/routing. For production uploads this
+                should be set and should match one of the nested screening
+                analysis names returned by ``list_case_studies()``.
             on_exists:  Conflict mode; one of ``'append'`` or ``'overwrite'``.
             appendix:   Suffix used only in append mode (default ``'_v4'``).
 
@@ -167,30 +170,33 @@ class PrismaAPIv2:
         """
         if on_exists not in ("append", "overwrite"):
             raise ValueError("on_exists must be 'append' or 'overwrite'")
-        if not screening_analysis_name or not screening_analysis_name.strip():
-            raise ValueError("screening_analysis_name must be a non-empty string")
 
         records = (
             flowsheets.to_dict(orient="records")
             if isinstance(flowsheets, pd.DataFrame)
             else flowsheets
         )
+        cleaned_screening_name = (screening_analysis_name or "").strip()
 
-        if on_exists == "overwrite":
-            query = urlencode(
-                {
-                    "on_exists": "overwrite",
-                    "screening_analysis_name": screening_analysis_name,
-                }
-            )
+        query_params: dict[str, str] = (
+            {"on_exists": "overwrite"}
+            if on_exists == "overwrite"
+            else {"on_exists": "append", "appendix": appendix}
+        )
+
+        if cleaned_screening_name:
+            query_params["screening_analysis_name"] = cleaned_screening_name
         else:
-            query = urlencode(
-                {
-                    "on_exists": "append",
-                    "appendix": appendix,
-                    "screening_analysis_name": screening_analysis_name,
-                }
+            warnings.warn(
+                "Uploading flowsheets without screening_analysis_name is intended "
+                "for experimentation only and is not recommended for production. "
+                "Provide screening_analysis_name matching one of the nested "
+                "screening analysis names returned by list_case_studies().",
+                UserWarning,
+                stacklevel=2,
             )
+
+        query = urlencode(query_params)
         path = f"/flowsheets/upsert/?{query}"
 
         return self._put(path, records)

{prisma_api-0.3.6 → prisma_api-0.3.7}/prisma_api.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: prisma_api
-Version: 0.3.6
+Version: 0.3.7
 Summary: A package for interacting with PrISMa Platform APIs. PrISMa is a holistic system for numerical synthesis and assessment of Metal-Organic Frameworks and their applications, for Direct Air Capture of CO2. For more information, see: https://prisma.hw.ac.uk.
 Author-email: RCCS-CaptureTeam <team@prisma-platform.org>
 License: GNUv3
@@ -20,8 +20,8 @@ Dynamic: license-file
 
 # PrISMa API
 
-![Tests](https://img.shields.io/badge/tests-passing-brightgreen)
-![Coverage](https://img.shields.io/badge/test%20coverage-passing-brightgreen)
+[![CI](https://github.com/RCCS-CaptureTeam/prisma_api/actions/workflows/ci.yml/badge.svg?branch=main)](https://github.com/RCCS-CaptureTeam/prisma_api/actions/workflows/ci.yml)
+[![Coverage](https://codecov.io/gh/RCCS-CaptureTeam/prisma_api/graph/badge.svg?branch=main)](https://codecov.io/gh/RCCS-CaptureTeam/prisma_api)
 
 Python client for the PrISMa platform APIs.
 

{prisma_api-0.3.6 → prisma_api-0.3.7}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "prisma_api"
-version = "0.3.6"
+version = "0.3.7"
 description = "A package for interacting with PrISMa Platform APIs. PrISMa is a holistic system for numerical synthesis and assessment of Metal-Organic Frameworks and their applications, for Direct Air Capture of CO2. For more information, see: https://prisma.hw.ac.uk."
 authors = [
     {name = "RCCS-CaptureTeam", email = "team@prisma-platform.org"}

{prisma_api-0.3.6 → prisma_api-0.3.7}/tests/test_prisma_api_v2.py

@@ -1571,11 +1571,29 @@ def test_upsert_flowsheets_rejects_invalid_on_exists(api):
         )
 
 
-@pytest.mark.skipif(
-    os.getenv("PRISMA_API_PRODUCTION_BYPASS", "").lower() == "true",
-    reason="Bypassed in production mode",
-)
-def test_upsert_flowsheets_rejects_empty_screening_analysis_name(api):
+@resp_lib.activate
+def test_upsert_flowsheets_allows_missing_screening_analysis_name_with_warning(api):
+    resp_lib.add(
+        resp_lib.PUT,
+        f"{PROD_BASE}/flowsheets/upsert/?on_exists=append&appendix=_v4",
+        json={"created": 1, "updated": 0},
+        status=200,
+    )
     payload = _load_upsert_flowsheet_payload()
-    with pytest.raises(ValueError):
-        api.upsert_flowsheets(payload, screening_analysis_name="   ")
+    with pytest.warns(UserWarning, match="for experimentation only"):
+        result = api.upsert_flowsheets(payload)
+    assert result["created"] == 1
+
+
+@resp_lib.activate
+def test_upsert_flowsheets_blank_screening_analysis_name_warns_and_omits_query_param(api):
+    resp_lib.add(
+        resp_lib.PUT,
+        f"{PROD_BASE}/flowsheets/upsert/?on_exists=overwrite",
+        json={"created": 0, "updated": 1},
+        status=200,
+    )
+    payload = _load_upsert_flowsheet_payload()
+    with pytest.warns(UserWarning, match="list_case_studies"):
+        result = api.upsert_flowsheets(payload, screening_analysis_name="   ", on_exists="overwrite")
+    assert result["updated"] == 1