Align nvMolKit skill with BioNeMo expected representation and add evals.

README.md

@@ -5,7 +5,7 @@ Please see the official [NVIDIA nvMolKit Documentation](https://nvidia-bionemo.g
 
 ## Cursor / agent skill
 
-If you use [Cursor](https://cursor.com/) (or another agent that supports the `SKILL.md` format) to write code that calls nvMolKit, you can copy [`agent-skills/nvmolkit-usage/`](agent-skills/nvmolkit-usage/) into your project's `.cursor/skills/` (or `~/.cursor/skills/` for personal use). It gives the agent the public Python entry-point map, runtime requirements, and runnable recipes.
+If you use [Cursor](https://cursor.com/) (or another agent that supports the `SKILL.md` format) to write code that calls nvMolKit, you can copy [`skills/nvmolkit-usage/`](skills/nvmolkit-usage/) into your project's `.cursor/skills/` (or `~/.cursor/skills/` for personal use). It gives the agent the public Python entry-point map, runtime requirements, runnable recipes, and evaluation definitions.
 
 ## Installation Guide
 

docs/agent_skill.rst

@@ -12,7 +12,7 @@ Get the skill
 -------------
 
 The skill lives at
-`agent-skills/nvmolkit-usage/ <https://github.com/NVIDIA-BioNeMo/nvMolKit/tree/main/agent-skills/nvmolkit-usage>`_
+`skills/nvmolkit-usage/ <https://github.com/NVIDIA-BioNeMo/nvMolKit/tree/main/skills/nvmolkit-usage>`_
 in the nvMolKit GitHub repo.
 
 Copy that directory into one of:

nvmolkit/tests/test_skill.py

@@ -13,8 +13,9 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
-"""Verify every Python code block in the nvmolkit-usage agent skill executes against the installed nvMolKit."""
+"""Verify the nvmolkit-usage skill snippets and portable eval definitions."""
 
+import json
 import re
 import subprocess
 import sys
@@ -23,7 +24,9 @@
 import pytest
 
 REPO_ROOT = Path(__file__).resolve().parents[2]
-SKILL_PATH = REPO_ROOT / "agent-skills" / "nvmolkit-usage" / "SKILL.md"
+SKILL_PATH = REPO_ROOT / "skills" / "nvmolkit-usage" / "SKILL.md"
+EVALS_PATH = SKILL_PATH.parent / "evals" / "evals.json"
+TRIGGER_EVALS_PATH = SKILL_PATH.parent / "evals" / "trigger_evals.json"
 
 _PY_BLOCK_RE = re.compile(r"```python\n(.*?)```", re.DOTALL)
 
@@ -33,7 +36,7 @@ def _extract_python_blocks(skill_path: Path) -> list[str]:
         raise FileNotFoundError(
             f"nvmolkit-usage agent skill not found at {skill_path}. "
             f"test_skill expects the skill to live at "
-            f"agent-skills/nvmolkit-usage/SKILL.md relative to the repo root; "
+            f"skills/nvmolkit-usage/SKILL.md relative to the repo root; "
             f"update SKILL_PATH if the skill has moved."
         )
     text = skill_path.read_text()
@@ -60,3 +63,35 @@ def test_skill_snippet_runs(snippet_idx: int, snippet: str, tmp_path: Path) -> N
         f"--- stdout ---\n{result.stdout}\n"
         f"--- stderr ---\n{result.stderr}\n"
     )
+
+
+def test_skill_evals_use_library_skill_schema() -> None:
+    data = json.loads(EVALS_PATH.read_text())
+
+    assert data["skill_name"] == "nvmolkit-usage"
+    assert len(data["evals"]) > 0
+    assert len({entry["id"] for entry in data["evals"]}) == len(data["evals"])
+    for entry in data["evals"]:
+        assert set(entry) == {
+            "id",
+            "prompt",
+            "expected_output",
+            "assertions",
+            "expected_skill",
+            "expected_script",
+        }
+        assert entry["id"].startswith("nvmolkit-usage-")
+        assert entry["prompt"].strip()
+        assert entry["expected_output"].strip()
+        assert entry["assertions"]
+        assert all(isinstance(assertion, str) and assertion.strip() for assertion in entry["assertions"])
+        assert entry["expected_skill"] == "nvmolkit-usage"
+        assert entry["expected_script"] is None
+
+
+def test_skill_trigger_evals_cover_positive_and_negative_cases() -> None:
+    data = json.loads(TRIGGER_EVALS_PATH.read_text())
+
+    assert data["skill_name"] == "nvmolkit-usage"
+    outcomes = {entry["expected"] for entry in data["trigger_evals"]}
+    assert outcomes == {"trigger", "no_trigger"}