prisma-api 0.4.0__tar.gz → 0.4.3__tar.gz

{prisma_api-0.4.0 → prisma_api-0.4.3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: prisma_api
-Version: 0.4.0
+Version: 0.4.3
 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
@@ -199,6 +199,8 @@ All methods below are available on `api.v2`.
 - `get_material_psdi(material_id)`
 - `get_material_property_bundle(mof, sim_or_exp=None, good_structure=None, limit=500, offset=0, query=None)`
 - `get_material_bundle(mof, sim_or_exp=None, good_structure=None, limit=500, offset=0, query=None, include_cif=False, include_cif_text=False, cif_timeout=60)`
+- `get_material_bundles(names=None, ids=None, sections=None, exclude=None, include_cif_content=False, match='exact', output='json', save_path=None, use_post=False, timeout=300)` — server-side bundle endpoints; accepts one name or a list of names
+- `upsert_material_bundles(bundles, cif_files=None, create_materials=True, strip_ids=False, inline_cifs=False, derive_cif_metadata=True, tag_names=None, method=None, timeout=300)` — write counterpart of `get_material_bundles`; takes the same document the read endpoint returns, with optional CIF upload
 - `preflight_material_check(name)`
 
 ### Case bundles and pack builders

{prisma_api-0.4.0 → prisma_api-0.4.3}/README.md

@@ -179,6 +179,8 @@ All methods below are available on `api.v2`.
 - `get_material_psdi(material_id)`
 - `get_material_property_bundle(mof, sim_or_exp=None, good_structure=None, limit=500, offset=0, query=None)`
 - `get_material_bundle(mof, sim_or_exp=None, good_structure=None, limit=500, offset=0, query=None, include_cif=False, include_cif_text=False, cif_timeout=60)`
+- `get_material_bundles(names=None, ids=None, sections=None, exclude=None, include_cif_content=False, match='exact', output='json', save_path=None, use_post=False, timeout=300)` — server-side bundle endpoints; accepts one name or a list of names
+- `upsert_material_bundles(bundles, cif_files=None, create_materials=True, strip_ids=False, inline_cifs=False, derive_cif_metadata=True, tag_names=None, method=None, timeout=300)` — write counterpart of `get_material_bundles`; takes the same document the read endpoint returns, with optional CIF upload
 - `preflight_material_check(name)`
 
 ### Case bundles and pack builders

{prisma_api-0.4.0 → prisma_api-0.4.3}/prisma_api/__init__.py

@@ -1,4 +1,9 @@
-__version__ = "0.3.9"
+from importlib.metadata import PackageNotFoundError, version as _version
+
+try:
+    __version__ = _version("prisma_api")
+except PackageNotFoundError:  # running from a source tree without installing
+    __version__ = "0+unknown"
 
 
 from prisma_api.prisma_api import prisma_api as init        # Main prisma_api class for initialisation

{prisma_api-0.4.0 → prisma_api-0.4.3}/prisma_api/config.py

@@ -1,3 +1,5 @@
+import os
+import sys
 from pathlib import Path
 import pandas as pd
 import yaml
@@ -54,6 +56,12 @@ def create_config_file(api_key: str = None):
         raise ImportError("PyYAML is required. Install with: pip install pyyaml")
 
     if not api_key:
+        if not sys.stdin or not sys.stdin.isatty():
+            raise RuntimeError(
+                f"No PrISMa config file at {get_config_path()} and no API key in the "
+                f"environment. Set {', '.join(ENV_VARS)} (at least PRISMA_API_KEY), "
+                "or run interactively once to create the config file."
+            )
         val = input("Enter your PrISMa API key: ").strip()
         api_key = val
 
@@ -67,10 +75,40 @@ def create_config_file(api_key: str = None):
         yaml.safe_dump(cfg, f, sort_keys=False)
     return cfg
 
+# Environment variables read when no config file exists (or use_config_file=False)
+ENV_VARS = ("PRISMA_API_KEY", "PRISMA_API_DEV_API_KEY", "PRISMA_API_DEV_HOST_PORT")
+
+
+def config_from_env():
+    """
+    Build a config dict from PRISMA_API_* environment variables.
+
+    Returns None if none of them is set.
+    """
+    if not any(os.getenv(name) for name in ENV_VARS):
+        return None
+    prod_key = os.getenv("PRISMA_API_KEY", "")
+    return {
+        "api_key": prod_key,
+        "dev_api_key": os.getenv("PRISMA_API_DEV_API_KEY", prod_key),
+        "dev_host_port": os.getenv("PRISMA_API_DEV_HOST_PORT", "8000"),
+    }
+
+
 # Get or create config - intended use by initialisation of main prisma_api class
 def get_or_create_config():
-    """Return existing config or create it interactively if missing."""
+    """
+    Return the config, in order of preference:
+
+    1. config.yaml, if it exists;
+    2. PRISMA_API_* environment variables (nothing is written to disk);
+    3. an interactive prompt, which creates config.yaml. Without a terminal
+       (e.g. CI) this raises instead of blocking on input().
+    """
     cfg = load_config()
+    if cfg is not None:
+        return cfg
+    cfg = config_from_env()
     if cfg is not None:
         return cfg
     return create_config_file()

{prisma_api-0.4.0 → prisma_api-0.4.3}/prisma_api/prisma_api.py

@@ -25,11 +25,15 @@ def _safe_nan_check(x):
 # prisma_api main class
 class prisma_api():
 
-    def __init__(self, use_config_file=True, local_dev: bool = False):
+    def __init__(self, use_config_file=True, local_dev: bool = False,
+                 upload_timeout: int = 120):
         
         # Initialise `prisma_api` object with api_key location
         self.verbose = False
         # Initialise `prisma_api` object with api_key location
+        # use_config_file=True: config.yaml, else PRISMA_API_* env vars, else
+        # an interactive prompt (raises instead when there is no terminal).
+        # use_config_file=False: env vars only.
         if use_config_file:
             cfg = get_or_create_config()
             prod_key = cfg.get('api_key', '')
@@ -40,7 +44,9 @@ class prisma_api():
             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.
+        # local_dev controls the target DB at init time:
+        #   local_dev=False (default) -> PRODUCTION (prisma-platform.org)
+        #   local_dev=True            -> local dev server on localhost:<dev_host_port>
         self.dev = bool(local_dev)
         self.dev_host_port = dev_host_port
         self.key = dev_key if self.dev else prod_key
@@ -50,8 +56,13 @@ class prisma_api():
             dev=self.dev,
             dev_host_port=getattr(self, 'dev_host_port', ''),
             return_format=getattr(self, '_return_format', 'json'),
+            upload_timeout=upload_timeout,
         )
 
+        # Make the target explicit so test uploads don't go to production by mistake.
+        target = "LOCAL DEV" if self.dev else "PRODUCTION"
+        print(f"prisma_api: connected to {target} API at {self.v2._base_url()}")
+
     def set_return_format(self, fmt: str) -> None:
         """
         Set the output format for all v2 list endpoints.