rowan-python 3.1.6__py3-none-any.whl → 3.1.7__py3-none-any.whl

rowan/protein.py

@@ -400,22 +400,20 @@ def upload_protein(
     if isinstance(project_uuid, Project):
         project_uuid = project_uuid.uuid
     with api_client() as client:
-        # Step 1: Read the file and post it to the conversion endpoint.
         conversion_payload = {"name": name, "text": file_path.read_text()}
         conversion_response = client.post("/convert/pdb_file_to_protein", json=conversion_payload)
+        conversion_response.raise_for_status()
 
-        # Extract the JSON data from the conversion response.
         protein_data = conversion_response.json()
 
-        # Step 2: Use the converted data to create the final protein object.
         creation_payload = {
             "name": name,
             "protein_data": protein_data,
             "project_uuid": project_uuid,
         }
         final_response = client.post("/protein", json=creation_payload)
+        final_response.raise_for_status()
 
-        # Deserialize the final JSON response into a Protein object and return it.
         return Protein(**final_response.json())
 
 

rowan/test_utils.py

@@ -0,0 +1,54 @@
+"""Tests for Rowan request utilities."""
+
+import asyncio
+
+from pytest import MonkeyPatch, raises
+
+import rowan
+from rowan.utils import api_credentials, get_api_key, get_project_uuid
+
+
+def test_api_credentials_override_global_configuration(monkeypatch: MonkeyPatch) -> None:
+    """Prefer context-local credentials without changing global configuration."""
+    monkeypatch.setattr(rowan, "api_key", "global-key")
+    monkeypatch.setattr(rowan, "project_uuid", "global-project")
+    monkeypatch.setenv("ROWAN_API_KEY", "environment-key")
+
+    with api_credentials("context-key", project_uuid="context-project"):
+        assert get_api_key() == "context-key"
+        assert get_project_uuid() == "context-project"
+
+    assert get_api_key() == "global-key"
+    assert get_project_uuid() == "global-project"
+
+
+def test_api_credentials_restore_nested_context() -> None:
+    """Restore outer credentials after a nested context exits."""
+    with api_credentials("outer-key", project_uuid="outer-project"):
+        with api_credentials("inner-key"):
+            assert get_api_key() == "inner-key"
+            assert get_project_uuid() is None
+
+        assert get_api_key() == "outer-key"
+        assert get_project_uuid() == "outer-project"
+
+
+def test_api_credentials_isolate_async_tasks() -> None:
+    """Keep credentials isolated across concurrent asynchronous tasks."""
+
+    async def read_after_yield(api_key: str) -> str:
+        with api_credentials(api_key):
+            await asyncio.sleep(0)
+            return get_api_key()
+
+    async def run_workers() -> list[str]:
+        return list(await asyncio.gather(read_after_yield("first"), read_after_yield("second")))
+
+    assert asyncio.run(run_workers()) == ["first", "second"]
+
+
+def test_api_credentials_reject_empty_key() -> None:
+    """Reject empty context-local API keys."""
+    with raises(ValueError, match="cannot be empty"):
+        with api_credentials(""):
+            pass

rowan/utils.py

@@ -1,5 +1,7 @@
 import os
 from contextlib import contextmanager
+from contextvars import ContextVar
+from dataclasses import dataclass
 from typing import Generator
 
 import httpx
@@ -10,6 +12,40 @@ import rowan
 from .constants import API_URL
 
 
+@dataclass(frozen=True, slots=True)
+class _APIContext:
+    """Store credentials isolated to the current execution context."""
+
+    api_key: str
+    project_uuid: str | None
+
+
+_api_context: ContextVar[_APIContext | None] = ContextVar("rowan_api_context", default=None)
+
+
+@contextmanager
+def api_credentials(api_key: str, project_uuid: str | None = None) -> Generator[None, None, None]:
+    """Temporarily use Rowan credentials in the current execution context.
+
+    Context-local credentials take precedence over module-level and environment configuration.
+    Nested contexts restore the previous credentials when they exit, and concurrent threads or
+    asynchronous tasks remain isolated from one another.
+
+    :param api_key: Rowan API key
+    :param project_uuid: active project UUID, if any
+    :yields: control while the credentials are active
+    :raises ValueError: API key is empty
+    """
+    if not api_key:
+        raise ValueError("API key cannot be empty.")
+
+    token = _api_context.set(_APIContext(api_key=api_key, project_uuid=project_uuid))
+    try:
+        yield
+    finally:
+        _api_context.reset(token)
+
+
 def get_api_key() -> str:
     """
     Get the API key from the environment variable ROWAN_API_KEY or the module-level attribute
@@ -19,6 +55,8 @@ def get_api_key() -> str:
 
     :returns: API key.
     """
+    if (context := _api_context.get()) is not None:
+        return context.api_key
     if hasattr(rowan, "api_key") and rowan.api_key:
         return rowan.api_key
     elif (api_key := os.environ.get("ROWAN_API_KEY")) is not None:
@@ -36,6 +74,8 @@ def get_project_uuid() -> str | None:
 
     :returns: Project UUID string, or None if not set.
     """
+    if (context := _api_context.get()) is not None:
+        return context.project_uuid
     if hasattr(rowan, "project_uuid") and rowan.project_uuid:
         return rowan.project_uuid
     return None

{rowan_python-3.1.6.dist-info → rowan_python-3.1.7.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 3.1.6
+Version: 3.1.7
 Summary: Rowan Python Library
 Project-URL: Homepage, https://github.com/rowansci/rowan-client
 Project-URL: Bug Tracker, https://github.com/rowansci/rowan-client/issues
@@ -30,9 +30,27 @@ The documentation is available [here](https://docs.rowansci.com/python-api).
 
 ## Agent skill
 
-Ships with a [skill](skills/computational-chemistry-and-biology/) that makes it easy for coding agents to use Rowan's tools to power chemistry and biology tasks. To use it, copy the directory into your agent's skills folder.
+Ships with a [computational chemistry and biology skill](skills/computational-chemistry-and-biology/)
+that helps coding agents choose and run Rowan workflows through either Rowan MCP tools or the
+Rowan Python SDK.
 
-Download the latest skill as a zip [here](https://github.com/rowansci/rowan-python/releases/download/skill-latest/computational-chemistry-and-biology-skill.zip), then unzip it into your agent's skills folder.
+### Claude Code
+
+```bash
+claude plugin marketplace add https://github.com/rowansci/rowan-python.git
+claude plugin install computational-chemistry-and-biology@rowan
+```
+
+### Codex
+
+```bash
+codex plugin marketplace add rowansci/rowan-python --ref master
+codex plugin add computational-chemistry-and-biology@rowan
+```
+
+Start a new Claude Code or Codex session after installation. For manual installation, download the
+[latest skill ZIP](https://github.com/rowansci/rowan-python/releases/download/skill-latest/computational-chemistry-and-biology-skill.zip)
+and extract it into your agent's skills directory.
 
 ## Running examples
 

{rowan_python-3.1.6.dist-info → rowan_python-3.1.7.dist-info}/RECORD

@@ -6,11 +6,12 @@ rowan/constants.py,sha256=emCH4m9OL2Hm5E-6mJGM_FgzrK_JrZT-FiKJ6pMNQ4Y,84
 rowan/folder.py,sha256=RRg68dObluJ2RCTKX3rb7RxziOXOQUYxkfQSU2R5VMk,13708
 rowan/molecule.py,sha256=1l-3YCN_A75Uz_Q-dMWuhkeF8rhD1z2JQM7AENyjKYM,15512
 rowan/project.py,sha256=RtxYE9jv3Yz6fH5I56iDGRG5EbwlOHiSK-HF1uxc0d4,4582
-rowan/protein.py,sha256=T2JAqfncP80yV5gEWYA-TlpNY3WeWaNHPE0Xg5voU24,17968
+rowan/protein.py,sha256=uFMF2BXgIvn6KOw3cdE-LDvZPPbjAxqqwgxakLd85XA,17763
 rowan/py.typed,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+rowan/test_utils.py,sha256=DTuZqftx6ycIatajAxSGWgDaGglLvTw2TYnVJHiiNdo,1936
 rowan/types.py,sha256=MvcYvEYr6N9RXLal44MqsnMxoWfcBa-VLD_rGsW4HOc,591
 rowan/user.py,sha256=rOCYVhSoRY71fCG_OCSD7cLAWWnAMANWGitF3ogfq30,6212
-rowan/utils.py,sha256=DBphY1he8Vl3RNf6CbLp5BSX9RG5EfHzhMs-9TmcE_g,4299
+rowan/utils.py,sha256=J-3o9_ZlOrl4_ZuuC1yjEOPdD1IkKO0BOXBncV3Ij7c,5670
 rowan/workflows/__init__.py,sha256=pkmAl8aPDznu15bSuRW0j8id-B7Xmzy_tq3LgZfQ7NQ,4786
 rowan/workflows/admet.py,sha256=jDx1Kkgmp0XaeojPzaCFY_yUwvqtSM7Cezps-93cqPw,2865
 rowan/workflows/analogue_docking.py,sha256=TshOw71RmK5XaaTIHz_Q1opiDU9x1L38tXwxoYUZaxY,9756
@@ -51,7 +52,7 @@ rowan/workflows/solvent_dependent_conformers.py,sha256=Z2xESmcM8WcTsR2TSTUa--Rrh
 rowan/workflows/spin_states.py,sha256=rjkgie2-XVNIN7O6P93yn6EPv9Ogjy8iTj3ufZIsUgY,9331
 rowan/workflows/strain.py,sha256=kCW_BlX__sdQG1JVbFZuB-57rkpnxa_JCw3h4uKdGDk,6425
 rowan/workflows/tautomer_search.py,sha256=mbRl0ZJ7wibueRF8c8_idhXJ1rtwg7LBt--5QwQ_Cck,5767
-rowan_python-3.1.6.dist-info/METADATA,sha256=DNhG5-OE8U_DwL4OgWgBf3tKivdvSYRMW9kmh_kq48g,2052
-rowan_python-3.1.6.dist-info/WHEEL,sha256=lCkmxWfQsSc9CfIClYeavTdQeEX2toPqufh9gI35EQA,87
-rowan_python-3.1.6.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
-rowan_python-3.1.6.dist-info/RECORD,,
+rowan_python-3.1.7.dist-info/METADATA,sha256=mCUORIhOBiBBn69iu-_EXm3QUnUuv6wwDKKK84cio3o,2436
+rowan_python-3.1.7.dist-info/WHEEL,sha256=lCkmxWfQsSc9CfIClYeavTdQeEX2toPqufh9gI35EQA,87
+rowan_python-3.1.7.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
+rowan_python-3.1.7.dist-info/RECORD,,