prisma-api 0.3.5__tar.gz → 0.3.7__tar.gz

{prisma_api-0.3.5 → prisma_api-0.3.7}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: prisma_api
-Version: 0.3.5
+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
@@ -20,6 +20,9 @@ Dynamic: license-file
 
 # PrISMa API
 
+[![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.
 
 This package provides:
@@ -200,6 +203,7 @@ All methods below are available on `api.v2`.
 
 ### Case bundles and pack builders
 
+- `list_case_studies(name=None, limit=500, offset=0)`
 - `get_cases_bundle(name=None, source=None, sink=None, region=None, limit_cases=100, limit_props=2000)`
 - `build_case_spec(case_id)`
 - `build_scenario_spec(scenario_id)`
@@ -275,6 +279,7 @@ All methods below are available on `api.v2`.
 - `get_case(case_id)`
 - `get_scenarios(case_id=None, name=None, type=None, limit=500, offset=0)`
 - `get_scenario(scenario_id)`
+- `get_screening_analysis_bundle(analysis_id)`
 - `get_screening_summaries(scenario_id=None, limit=500, offset=0)`
 - `get_screening_summary(summary_id)`
 

{prisma_api-0.3.5 → prisma_api-0.3.7}/README.md

@@ -1,5 +1,8 @@
 # PrISMa API
 
+[![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.
 
 This package provides:
@@ -180,6 +183,7 @@ All methods below are available on `api.v2`.
 
 ### Case bundles and pack builders
 
+- `list_case_studies(name=None, limit=500, offset=0)`
 - `get_cases_bundle(name=None, source=None, sink=None, region=None, limit_cases=100, limit_props=2000)`
 - `build_case_spec(case_id)`
 - `build_scenario_spec(scenario_id)`
@@ -255,6 +259,7 @@ All methods below are available on `api.v2`.
 - `get_case(case_id)`
 - `get_scenarios(case_id=None, name=None, type=None, limit=500, offset=0)`
 - `get_scenario(scenario_id)`
+- `get_screening_analysis_bundle(analysis_id)`
 - `get_screening_summaries(scenario_id=None, limit=500, offset=0)`
 - `get_screening_summary(summary_id)`
 

{prisma_api-0.3.5 → prisma_api-0.3.7}/prisma_api/__init__.py

@@ -1,4 +1,4 @@
-__version__ = "0.3.5"
+__version__ = "0.3.7"
 
 
 from prisma_api.prisma_api import prisma_api as init        # Main prisma_api class for initialisation

{prisma_api-0.3.5 → prisma_api-0.3.7}/prisma_api/prisma_api.py

@@ -1,4 +1,5 @@
 import os
+import warnings
 from .config import get_or_create_config, update_dev_mode as _update_dev_mode
 from .prisma_api_v2 import PrismaAPIv2
 from pathlib import Path
@@ -24,23 +25,25 @@ def _safe_nan_check(x):
 # prisma_api main class
 class prisma_api():
 
-    def __init__(self, use_config_file=True):
+    def __init__(self, use_config_file=True, local_dev: bool = False):
         
         # Initialise `prisma_api` object with api_key location
         self.verbose = False
         # Initialise `prisma_api` object with api_key location
         if use_config_file:
             cfg = get_or_create_config()
-            self.key = cfg['api_key']
-            self.dev = cfg.get('dev', False)
-            if self.dev:
-                self.dev_host_port = cfg['dev_host_port']
-                self.key = cfg['dev_api_key']
+            prod_key = cfg.get('api_key', '')
+            dev_key = cfg.get('dev_api_key', prod_key)
+            dev_host_port = cfg.get('dev_host_port', '8000')
         else:
-            self.key = os.getenv('PRISMA_API_KEY', '')
-            self.dev = os.getenv('PRISMA_API_DEV', 'False').lower() in ('true', '1', 't')
-            if self.dev:
-                self.dev_host_port = os.getenv('PRISMA_API_DEV_HOST_PORT', '')
+            prod_key = os.getenv('PRISMA_API_KEY', '')
+            dev_key = os.getenv('PRISMA_API_DEV_API_KEY', prod_key)
+            dev_host_port = os.getenv('PRISMA_API_DEV_HOST_PORT', '8000')
+
+        # local_dev now controls target DB explicitly at init time.
+        self.dev = bool(local_dev)
+        self.dev_host_port = dev_host_port
+        self.key = dev_key if self.dev else prod_key
 
         self.v2 = PrismaAPIv2(
             key=self.key,
@@ -69,6 +72,12 @@ class prisma_api():
         Returns:
             dict: Updated config.
         """
+        warnings.warn(
+            "update_dev_mode() is deprecated and will be removed in a future release. "
+            "Use prisma_api.init(local_dev=True|False) instead.",
+            FutureWarning,
+            stacklevel=2,
+        )
         return _update_dev_mode(dev)
         
     def get_mofs(self, payload={}):

{prisma_api-0.3.5 → prisma_api-0.3.7}/prisma_api/prisma_api_v2.py

@@ -19,6 +19,8 @@ from __future__ import annotations
 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"
@@ -143,6 +145,7 @@ class PrismaAPIv2:
     def upsert_flowsheets(
         self,
         flowsheets: pd.DataFrame | list[dict],
+        screening_analysis_name: str | None = None,
         on_exists: str = "append",
         appendix: str = "_v4",
     ) -> dict:
@@ -155,6 +158,10 @@ class PrismaAPIv2:
 
         Args:
             flowsheets: DataFrame or list of dict payload records.
+            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'``).
 
@@ -169,11 +176,28 @@ class PrismaAPIv2:
             if isinstance(flowsheets, pd.DataFrame)
             else flowsheets
         )
+        cleaned_screening_name = (screening_analysis_name or "").strip()
 
-        if on_exists == "overwrite":
-            path = "/flowsheets/upsert/?on_exists=overwrite"
+        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:
-            path = f"/flowsheets/upsert/?on_exists=append&appendix={appendix}"
+            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)
 
@@ -1265,6 +1289,21 @@ class PrismaAPIv2:
         """GET /api/v2/cases/{case_id}/"""
         return self._get(f"/cases/{case_id}/")
 
+    def list_case_studies(self,
+                          name: str | None = None,
+                          limit: int = 500,
+                          offset: int = 0) -> pd.DataFrame:
+        """
+        GET /api/v2/case-studies/
+
+        Args:
+            name:   Optional substring filter on case-study name.
+            limit:  Maximum number of records to return.
+            offset: Pagination offset.
+        """
+        params = _compact(name=name, limit=limit, offset=offset)
+        return self._to_df(self._get("/case-studies/", params))
+
     def get_scenarios(self,
                       case_id: int | None = None,
                       name: str | None = None,
@@ -1287,6 +1326,10 @@ class PrismaAPIv2:
         """GET /api/v2/scenarios/{scenario_id}/"""
         return self._get(f"/scenarios/{scenario_id}/")
 
+    def get_screening_analysis_bundle(self, analysis_id: int) -> dict:
+        """GET /api/v2/screening-analyses/{analysis_id}/bundle/"""
+        return self._get(f"/screening-analyses/{analysis_id}/bundle/")
+
     # ── Case-pack builders (ImportedCasePack spec) ────────────────────────────
 
     @staticmethod

{prisma_api-0.3.5 → prisma_api-0.3.7}/prisma_api.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: prisma_api
-Version: 0.3.5
+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
@@ -20,6 +20,9 @@ Dynamic: license-file
 
 # PrISMa API
 
+[![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.
 
 This package provides:
@@ -200,6 +203,7 @@ All methods below are available on `api.v2`.
 
 ### Case bundles and pack builders
 
+- `list_case_studies(name=None, limit=500, offset=0)`
 - `get_cases_bundle(name=None, source=None, sink=None, region=None, limit_cases=100, limit_props=2000)`
 - `build_case_spec(case_id)`
 - `build_scenario_spec(scenario_id)`
@@ -275,6 +279,7 @@ All methods below are available on `api.v2`.
 - `get_case(case_id)`
 - `get_scenarios(case_id=None, name=None, type=None, limit=500, offset=0)`
 - `get_scenario(scenario_id)`
+- `get_screening_analysis_bundle(analysis_id)`
 - `get_screening_summaries(scenario_id=None, limit=500, offset=0)`
 - `get_screening_summary(summary_id)`
 

{prisma_api-0.3.5 → prisma_api-0.3.7}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "prisma_api"
-version = "0.3.5"
+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-0.3.5 → prisma_api-0.3.7}/tests/test_prisma_api.py

@@ -94,6 +94,66 @@ def test_v2_is_attached():
     assert isinstance(api.v2, PrismaAPIv2)
 
 
+@patch("prisma_api.prisma_api.get_or_create_config")
+def test_init_local_dev_false_uses_prod_config(mock_cfg):
+    from prisma_api.prisma_api import prisma_api
+
+    mock_cfg.return_value = {
+        "api_key": "prod-key",
+        "dev_api_key": "dev-key",
+        "dev_host_port": "8000",
+        "dev": True,
+    }
+    api = prisma_api(local_dev=False)
+    assert api.dev is False
+    assert api.key == "prod-key"
+    assert api.v2._dev is False
+
+
+@patch("prisma_api.prisma_api.get_or_create_config")
+def test_init_local_dev_true_uses_dev_config(mock_cfg):
+    from prisma_api.prisma_api import prisma_api
+
+    mock_cfg.return_value = {
+        "api_key": "prod-key",
+        "dev_api_key": "dev-key",
+        "dev_host_port": "8000",
+        "dev": False,
+    }
+    api = prisma_api(local_dev=True)
+    assert api.dev is True
+    assert api.key == "dev-key"
+    assert api.dev_host_port == "8000"
+    assert api.v2._dev is True
+
+
+def test_init_local_dev_true_uses_env_when_no_config(monkeypatch):
+    from prisma_api.prisma_api import prisma_api
+
+    monkeypatch.setenv("PRISMA_API_KEY", "prod-env-key")
+    monkeypatch.setenv("PRISMA_API_DEV_API_KEY", "dev-env-key")
+    monkeypatch.setenv("PRISMA_API_DEV_HOST_PORT", "9001")
+
+    api = prisma_api(use_config_file=False, local_dev=True)
+    assert api.dev is True
+    assert api.key == "dev-env-key"
+    assert api.dev_host_port == "9001"
+
+
+@patch("prisma_api.prisma_api._update_dev_mode")
+def test_update_dev_mode_emits_deprecation_warning(mock_update):
+    from prisma_api.prisma_api import prisma_api
+
+    mock_update.return_value = {"dev": False}
+    api = prisma_api.__new__(prisma_api)
+
+    with pytest.warns(FutureWarning, match="deprecated"):
+        result = api.update_dev_mode(False)
+
+    assert result == {"dev": False}
+    mock_update.assert_called_once_with(False)
+
+
 # ── get_materials_data: basic response ────────────────────────────────────────
 
 @resp_lib.activate

{prisma_api-0.3.5 → prisma_api-0.3.7}/tests/test_prisma_api_v2.py

@@ -1188,6 +1188,24 @@ def test_get_case_detail(api):
     assert result["name"] == "UK Coal CCS 2030"
 
 
+@resp_lib.activate
+def test_list_case_studies_returns_dataframe(api):
+    records = [{"id": 1, "name": "Alpha 2030"}, {"id": 2, "name": "Beta 2040"}]
+    resp_lib.add(resp_lib.GET, f"{PROD_BASE}/case-studies/",
+                 json=_envelope(records), status=200)
+    df = api.list_case_studies()
+    assert_df_columns(df, "id", "name")
+
+
+@resp_lib.activate
+def test_list_case_studies_name_filter_passed(api):
+    expected = {"name": "Alpha", "limit": "500", "offset": "0"}
+    resp_lib.add(resp_lib.GET, f"{PROD_BASE}/case-studies/",
+                 match=[matchers.query_param_matcher(expected)],
+                 json=_envelope([]), status=200)
+    api.list_case_studies(name="Alpha")
+
+
 @resp_lib.activate
 def test_get_scenarios_returns_dataframe(api):
     records = [{"id": 830, "name": "baseline_2030", "print_name": "Baseline 2030",
@@ -1216,6 +1234,15 @@ def test_get_scenario_detail(api):
     assert result["type"] == "TEA"
 
 
+@resp_lib.activate
+def test_get_screening_analysis_bundle_detail(api):
+    bundle = {"analysis_id": 123, "case_study": {"name": "Alpha 2030"}, "results": []}
+    resp_lib.add(resp_lib.GET, f"{PROD_BASE}/screening-analyses/123/bundle/",
+                 json=bundle, status=200)
+    result = api.get_screening_analysis_bundle(123)
+    assert result["analysis_id"] == 123
+
+
 # ── ImportedCasePack builders ─────────────────────────────────────────────────
 
 _CASE_DETAIL = {
@@ -1491,12 +1518,12 @@ def test_get_flowsheet_bundle_custom_name_routes_path(api):
 def test_upsert_flowsheets_default_append_mode(api):
     resp_lib.add(
         resp_lib.PUT,
-        f"{PROD_BASE}/flowsheets/upsert/?on_exists=append&appendix=_v4",
+        f"{PROD_BASE}/flowsheets/upsert/?on_exists=append&appendix=_v4&screening_analysis_name=screening_case",
         json={"created": 1, "updated": 0},
         status=200,
     )
     payload = _load_upsert_flowsheet_payload()
-    result = api.upsert_flowsheets(payload)
+    result = api.upsert_flowsheets(payload, screening_analysis_name="screening_case")
     assert result["created"] == 1
 
 
@@ -1504,12 +1531,16 @@ def test_upsert_flowsheets_default_append_mode(api):
 def test_upsert_flowsheets_overwrite_mode(api):
     resp_lib.add(
         resp_lib.PUT,
-        f"{PROD_BASE}/flowsheets/upsert/?on_exists=overwrite",
+        f"{PROD_BASE}/flowsheets/upsert/?on_exists=overwrite&screening_analysis_name=screening_case",
         json={"created": 0, "updated": 1},
         status=200,
     )
     payload = _load_upsert_flowsheet_payload()
-    result = api.upsert_flowsheets(payload, on_exists="overwrite")
+    result = api.upsert_flowsheets(
+        payload,
+        screening_analysis_name="screening_case",
+        on_exists="overwrite",
+    )
     assert result["updated"] == 1
 
 
@@ -1517,16 +1548,52 @@ def test_upsert_flowsheets_overwrite_mode(api):
 def test_upsert_flowsheets_uses_dev_mode_base_url(dev_api):
     resp_lib.add(
         resp_lib.PUT,
-        "http://localhost:8000/api/v2/flowsheets/upsert/?on_exists=append&appendix=_dev",
+        "http://localhost:8000/api/v2/flowsheets/upsert/?on_exists=append&appendix=_dev&screening_analysis_name=screening_dev",
         json={"created": 1, "updated": 0},
         status=200,
     )
     payload = _load_upsert_flowsheet_payload()
-    result = dev_api.upsert_flowsheets(payload, appendix="_dev")
+    result = dev_api.upsert_flowsheets(
+        payload,
+        screening_analysis_name="screening_dev",
+        appendix="_dev",
+    )
     assert result["created"] == 1
 
 
 def test_upsert_flowsheets_rejects_invalid_on_exists(api):
     payload = _load_upsert_flowsheet_payload()
     with pytest.raises(ValueError):
-        api.upsert_flowsheets(payload, on_exists="replace")
+        api.upsert_flowsheets(
+            payload,
+            screening_analysis_name="screening_case",
+            on_exists="replace",
+        )
+
+
+@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.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