prisma-api 0.3.0__tar.gz → 0.3.2__tar.gz

prisma_api-0.3.2/PKG-INFO

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+Metadata-Version: 2.4
+Name: prisma_api
+Version: 0.3.2
+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
+Requires-Python: >=3.10
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: numpy>=1.21.0
+Requires-Dist: pandas>=1.3.0
+Requires-Dist: pyyaml>=6.0
+Requires-Dist: platformdirs>=2.5.0
+Requires-Dist: requests>=2.27.0
+Provides-Extra: dev
+Requires-Dist: pytest>=8.0; extra == "dev"
+Requires-Dist: pytest-cov>=5.0; extra == "dev"
+Requires-Dist: responses>=0.25; extra == "dev"
+Dynamic: license-file
+
+# PrISMa API
+
+Python client for the PrISMa platform APIs.
+
+This package provides:
+
+- legacy v1 wrappers on the main `api` object
+- a larger v2 REST client on `api.v2`
+- local config-based API-key management
+
+PrISMa is a platform for numerical synthesis and assessment of metal-organic frameworks and related carbon-capture workflows.
+
+## Installation
+
+### From PyPI
+
+```bash
+pip install prisma_api
+```
+
+### Requirements
+
+- Python 3.10+
+- Runtime dependencies are installed automatically from `pyproject.toml`
+
+## Authentication and configuration
+
+The client uses an API key stored in a local config file.
+
+### First-time setup
+
+```python
+import prisma_api
+
+api = prisma_api.init()
+```
+
+On first use, the package creates a config file and prompts for an API key.
+
+### Upgrades
+
+```python
+pip install --upgrade prisma_api
+```
+
+### Find the config path
+
+```python
+from prisma_api.config import locate_config
+
+print(locate_config())
+```
+
+Typical locations:
+
+- macOS/Linux: `~/.config/prisma_api/config.yaml`
+- Windows: `%APPDATA%/prisma-api/prisma_api/config.yaml`
+
+### Create or update the config programmatically
+
+```python
+from prisma_api.config import create_config_file
+
+create_config_file(api_key="YOUR_API_KEY_HERE")
+```
+
+### Environment-variable mode
+
+If you do not want to use the config file:
+
+```bash
+export PRISMA_API_KEY="YOUR_API_KEY_HERE"
+export PRISMA_API_DEV="False"
+```
+
+```python
+from prisma_api.prisma_api import prisma_api
+
+api = prisma_api(use_config_file=False)
+```
+
+## Quick start
+
+```python
+import prisma_api
+
+api = prisma_api.init()
+
+# v2 list endpoints return JSON by default in the main client
+materials = api.v2.list_materials(name="ABEX")
+print(materials[:2])
+
+# switch list endpoints to pandas DataFrames if preferred
+api.set_return_format("dataframe")
+materials_df = api.v2.list_materials(name="ABEX")
+print(materials_df.head())
+```
+
+### Flowsheets
+
+```python
+import prisma_api
+
+api = prisma_api.init()
+
+flowsheet = api.v2.get_flowsheet(name="dac_min")
+```
+
+
+## Return formats
+
+All v2 list endpoints support two formats:
+
+- `json`: returns `list[dict]`
+- `dataframe`: returns `pandas.DataFrame`
+
+Detail endpoints always return `dict`.
+
+```python
+api.set_return_format("json")
+records = api.v2.get_molecules()
+
+api.set_return_format("dataframe")
+df = api.v2.get_molecules()
+```
+
+## Main objects
+
+- `prisma_api.init()`
+    Returns the main client object.
+- `api`
+    Legacy v1 wrappers plus configuration helpers.
+- `api.v2`
+    `PrismaAPIv2` instance with the v2 REST surface.
+
+## v1 wrappers
+
+The main client exposes these v1 methods:
+
+- `get_mofs(payload={})`
+- `get_carbon_isotherms(payload={})`
+- `get_carbon_data_nested(payload={}, safe_names=False)`
+- `get_materials_data(payload={}, separate_experimental=True)`
+- `update_adsorption_singlepoint(df)`
+- `update_heat_capacity_all_tidy(df)`
+- `update_isotherm_h2(df)`
+- `update_mofchecker(df)`
+- `update_zeopp_metrics(df)`
+
+Configuration helpers on the main client:
+
+- `set_return_format(fmt)`
+- `update_dev_mode(dev)`
+
+Module-level helpers exported from the package:
+
+- `prisma_api.init`
+- `prisma_api.PrismaAPIv2`
+- `prisma_api.update_dev_mode`
+- `prisma_api.update_dev_host_port`
+- `prisma_api.locate_config`
+
+## v2 wrapper list
+
+All methods below are available on `api.v2`.
+
+### Health and flowsheets
+
+- `health()`
+- `get_flowsheet(name="dac_min")`
+
+### Materials and bundles
+
+- `list_materials(name=None, limit=10000)`
+- `get_material(material_id)`
+- `get_materials_psdi(name=None, limit=500, offset=0)`
+- `get_material_psdi(material_id)`
+- `get_material_property_bundle(mof, sim_or_exp=None, good_structure=None, limit=500, offset=0, query=None)`
+- `preflight_material_check(name)`
+
+### Case bundles and pack builders
+
+- `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)`
+- `build_case_pack(case_id, scenario_id=None)`
+- `list_case_packs(source=None, sink=None, region=None, study=None, include_scenarios=False, limit=100, offset=0)`
+
+### Catalog and reference data
+
+- `get_molecules(name=None, limit=500, offset=0)`
+- `get_molecule(molecule_id)`
+- `get_elements(symbol=None, name=None, limit=500, offset=0)`
+- `get_element(element_id)`
+- `get_regions(code=None, name=None, limit=500, offset=0)`
+- `get_region(region_id)`
+- `get_sources(name=None, limit=500, offset=0)`
+- `get_source(source_id)`
+- `get_sinks(name=None, limit=500, offset=0)`
+- `get_sink(sink_id)`
+- `get_transport_scenarios(name=None, limit=500, offset=0)`
+- `get_transport_scenario(ts_id)`
+- `get_utilities(name=None, limit=500, offset=0)`
+- `get_utility(utility_id)`
+- `get_references(name=None, doi=None, limit=500, offset=0)`
+- `get_reference(ref_id)`
+- `get_transports(name=None, limit=500, offset=0)`
+- `get_transport(transport_id)`
+- `get_subsystems(name=None, type=None, limit=500, offset=0)`
+- `get_subsystem(subsystem_id)`
+- `get_properties(name=None, domain=None, category=None, object_id=None, limit=500, offset=0)`
+- `get_property(property_id)`
+- `get_equipment(name=None, group=None, limit=500, offset=0)`
+- `get_equipment_item(equipment_id)`
+- `get_equipment_costs(equipment_id=None, limit=500, offset=0)`
+- `get_equipment_cost(cost_id)`
+- `get_equipment_designs(equipment_id=None, key=None, limit=500, offset=0)`
+- `get_equipment_design(design_id)`
+- `get_process_conditions(name=None, type=None, limit=500, offset=0)`
+- `get_process_condition(condition_id)`
+- `get_process_configurations(name=None, type=None, limit=500, offset=0)`
+- `get_process_configuration(config_id)`
+- `get_contactor_configurations(name=None, type=None, limit=500, offset=0)`
+- `get_contactor_configuration(config_id)`
+- `get_cost_indices(year=None, limit=500, offset=0)`
+- `get_cost_index(index_id)`
+- `get_constants(param=None, limit=500, offset=0)`
+- `get_constant(constant_id)`
+- `get_mea_baselines(name=None, limit=500, offset=0)`
+- `get_mea_baseline(mea_id)`
+- `get_mea_kpis(name=None, category=None, limit=500, offset=0)`
+- `get_mea_kpi(kpi_id)`
+
+### Science data
+
+- `get_isotherm(mof=None, molecule=None, temperature_min=None, temperature_max=None, sim_or_exp=None, good_structure=None, limit=500, offset=0)`
+- `get_water_kpis(mof=None, molecule=None, source=None, sim_or_exp=None, good_structure=None, limit=500, offset=0)`
+- `get_carbon_zeopp(mof=None, good_structure=None, limit=500, offset=0)`
+- `get_carbon_zeopp_item(item_id)`
+- `get_carbon_zeopp_experimental(mof=None, limit=500, offset=0)`
+- `get_carbon_zeopp_experimental_item(item_id)`
+
+### TEA, LCA, cases, and scenarios
+
+- `get_output_kpis(scenario_id=None, mof=None, good_structure=None, limit=500, offset=0)`
+- `get_output_kpi(kpi_id)`
+- `upsert_output_kpis(df)`
+- `get_region_costs(region=None, name=None, year=None, limit=500, offset=0)`
+- `get_region_cost(rc_id)`
+- `upsert_region_costs(df)`
+- `get_ambient_parameters(name=None, limit=500, offset=0)`
+- `get_ambient_parameter(ap_id)`
+- `upsert_ambient_parameters(df)`
+- `get_cases(source=None, sink=None, region=None, study=None, limit=500, offset=0)`
+- `get_case(case_id)`
+- `get_scenarios(case_id=None, name=None, type=None, limit=500, offset=0)`
+- `get_scenario(scenario_id)`
+- `get_screening_summaries(scenario_id=None, limit=500, offset=0)`
+- `get_screening_summary(summary_id)`
+
+## Examples
+
+### Materials
+
+```python
+import prisma_api
+
+api = prisma_api.init()
+
+materials = api.v2.list_materials(name="ABEX")
+first = materials[0]
+detail = api.v2.get_material(first["id"])
+```
+
+### PSDI detail
+
+```python
+psdi = api.v2.get_materials_psdi(name="Lewatit")
+first_psdi = psdi[0]
+record = api.v2.get_material_psdi(first_psdi["id"])
+```
+
+### Flowsheet retrieval
+
+```python
+flowsheet = api.v2.get_flowsheet(name="dac_min")
+print(flowsheet["template_id"])
+```
+
+### Advanced property-bundle query
+
+`get_material_property_bundle` supports a generic query dictionary for more complex endpoint-specific filtering.
+
+Supported keys are:
+
+- `common`
+- `materials`
+- `isotherms`
+- `zeopp_simulated`
+- `zeopp_experimental`
+- `water_kpis`
+
+Merge precedence is:
+
+- defaults
+- `common`
+- endpoint-specific filters
+
+```python
+bundle = api.v2.get_material_property_bundle(
+        "HKUST",
+        good_structure=True,
+        query={
+                "common": {"limit": 50},
+                "materials": {"limit": 20},
+                "isotherms": {
+                        "molecule": "CO2",
+                        "temperature_min": 273,
+                        "temperature_max": 350,
+                },
+                "water_kpis": {"source": "DAC"},
+        },
+)
+
+print(bundle.keys())
+```
+
+### Cases and scenarios
+
+```python
+cases = api.v2.get_cases(region="GB", limit=10)
+case_id = cases[0]["id"]
+
+case_detail = api.v2.get_case(case_id)
+scenario_list = api.v2.get_scenarios(case_id=case_id)
+case_pack = api.v2.build_case_pack(case_id)
+```
+
+## Testing
+
+Run the test suite with:
+
+```bash
+pytest tests/ -v --cov=prisma_api --cov-report=term-missing
+```
+
+## Additional documentation
+
+- [API_REFERENCE.md](API_REFERENCE.md)
+- [DEVELOPMENT_SUMMARY.md](DEVELOPMENT_SUMMARY.md)
+- [User Guide.md](User%20Guide.md)
+
+## Notes
+
+- Production v2 base URL: `https://prisma-platform.org/api/v2`
+- Authentication header: `X-API-Key`
+- Local development routing is controlled through config and `api.update_dev_mode(True)`