merge conf

Author: esoteric-ephemera

.github/workflows/testing.yml

@@ -33,8 +33,8 @@ jobs:
       - name: Install Python dependencies
         run: |
           python -m pip install --upgrade "pip<25.3"
-          pip install -r requirements/requirements-${{ matrix.os }}_py${{ matrix.python-version }}.txt
           pip install -r requirements/requirements-${{ matrix.os }}_py${{ matrix.python-version }}_extras.txt
+          pip install -e . --no-deps
 
       - name: Set SSL_CERT_FILE (Linux)
         if: matrix.os == 'ubuntu-latest' || matrix.os == 'macos-latest'
@@ -59,7 +59,6 @@ jobs:
           MP_API_KEY: ${{ secrets[env.API_KEY_NAME] }}
           #MP_API_ENDPOINT: https://api-preview.materialsproject.org/
         run: |
-          pip install -e .
           pytest -n auto -x --cov=mp_api --cov-report=xml
       - uses: codecov/codecov-action@v1
         with:

.gitignore

@@ -121,3 +121,4 @@ _autosummary
 
 uv.lock
 JANAF_*_data.json
+.gemini

dev/generate_mcp_tools.py

@@ -0,0 +1,164 @@
+"""Define utilities for (mostly) auto-generating MCP tools.
+
+This file will autogenerate a (Fast)MCP set of tools with
+type annotations.
+
+The resultant tools are perhaps too general for use in an MCP.
+"""
+
+from __future__ import annotations
+
+from typing import TYPE_CHECKING
+
+from mp_api.client import MPRester
+
+if TYPE_CHECKING:
+    from collections.abc import Callable
+    from pathlib import Path
+
+
+def get_annotation_signature(
+    obj: Callable, tablen: int = 4
+) -> tuple[str | None, str | None]:
+    """Reconstruct the type annotations associated with a Callable.
+
+    Returns the type annotations on input, and the output
+    kwargs as str if type annotations can be inferred.
+    """
+    kwargs = None
+    out_kwargs = None
+    if (annos := obj.__annotations__) and (defaults := obj.__defaults__):
+        non_ret_type = [k for k in annos if k != "return"]
+        defaults = [f" = {val}" for val in defaults]
+        if len(defaults) < len(non_ret_type):
+            defaults = [""] * (len(non_ret_type) - len(defaults)) + defaults
+        kwargs = ",\n".join(
+            f"{' '*tablen}{k} : {v}{defaults[i]}"
+            for i, (k, v) in enumerate(annos.items())
+            if k != "return"
+        )
+        out_kwargs = ",\n".join(
+            f"{' '*2*tablen}{k} = {k}" for k in annos if k != "return"
+        )
+    return kwargs, out_kwargs
+
+
+def regenerate_tools(
+    client: MPRester | None = None, file_name: str | Path | None = None
+) -> str:
+    """Utility to regenerate the informative tool names with annotations."""
+    func_str = """# ruff: noqa
+from __future__ import annotations
+
+from datetime import datetime
+from typing import Literal
+
+from emmet.core.chemenv import (
+    COORDINATION_GEOMETRIES,
+    COORDINATION_GEOMETRIES_IUCR,
+    COORDINATION_GEOMETRIES_IUPAC,
+    COORDINATION_GEOMETRIES_NAMES,
+)
+from emmet.core.electronic_structure import BSPathType, DOSProjectionType
+from emmet.core.grain_boundary import GBTypeEnum
+from emmet.core.mpid import MPID
+from emmet.core.thermo import ThermoType
+from emmet.core.summary import HasProps
+from emmet.core.symmetry import CrystalSystem
+from emmet.core.synthesis import SynthesisTypeEnum, OperationTypeEnum
+from emmet.core.vasp.calc_types import CalcType
+from emmet.core.xas import Edge, Type
+
+from pymatgen.analysis.magnetism.analyzer import Ordering
+from pymatgen.core.periodic_table import Element
+from pymatgen.core.structure import Structure
+from pymatgen.electronic_structure.core import OrbitalType, Spin
+
+"""
+
+    translate = {
+        "chemenv": "chemical_environment",
+        "dos": "density_of_states",
+        "eos": "equation_of_state",
+        "summary": "material",
+        "robocrys": "crystal_summary",
+    }
+
+    mp_client = client or MPRester()
+
+    def _get_rester_sub_name(name, route) -> str | None:
+        for y in [x for x in dir(route) if not x.startswith("_")]:
+            attr = getattr(route, y)
+            if (
+                (hasattr(attr, "__name__") and attr.__name__ == name)
+                or (hasattr(attr, "__class__"))
+                and attr.__class__.__name__ == name
+            ):
+                return y
+        return None
+
+    for x in mp_client._all_resters:
+        if not (
+            sub_rest_route := _get_rester_sub_name(x.__name__, mp_client.materials)
+        ):
+            continue
+
+        search_method = "search"
+        if "robocrys" in x.__name__.lower():
+            search_method = "search_docs"
+
+        informed_name = sub_rest_route
+        for k, v in translate.items():
+            if k in informed_name:
+                informed_name = informed_name.replace(k, v)
+
+        kwargs, out_kwargs = get_annotation_signature(getattr(x, search_method))
+        if not kwargs:
+            # FastMCP raises a ValueError if types are not provided:
+            # `Functions with **kwargs are not supported as tools`
+            continue
+        func_str += (
+            f"def get_{informed_name}_data(\n"
+            f"    self,\n{kwargs}\n) -> list[dict]:\n"
+            f"    return self.client.materials.{sub_rest_route}"
+            f".search(\n{out_kwargs}\n)\n\n"
+        )
+
+    helpers = [
+        method
+        for method in dir(mp_client)
+        if any(
+            method.startswith(signature)
+            for signature in (
+                "get",
+                "find",
+            )
+        )
+    ]
+    for func_name in helpers:
+        func = getattr(mp_client, func_name)
+        # MCP doesn't work with LRU cached functions?
+        if hasattr(func, "cache_info"):
+            continue
+
+        kwargs, out_kwargs = get_annotation_signature(func)
+        if not kwargs:
+            continue
+
+        informed_name = func_name.replace("find", "get")
+        for k, v in translate.items():
+            if k in informed_name:
+                informed_name = informed_name.replace(k, v)
+
+        func_str += (
+            f"def {informed_name}(\n"
+            f"    self,\n{kwargs}\n) -> list[dict]:\n"
+            f"    return self.client.{func_name}(\n"
+            f"{out_kwargs}\n)\n\n"
+        )
+
+    if file_name:
+        with open(file_name, "w") as f:
+            f.write(func_str)
+
+    return func_str

dev/inspect_mcp.sh

@@ -0,0 +1,12 @@
+#!/bin/bash -l
+
+# Tool to run the MCP inspector:
+# https://modelcontextprotocol.io/docs/tools/inspector
+
+server_path=$(python -c 'from importlib_resources import files ; print(str((files("mp_api.client") / ".."/ "..").resolve()))')
+
+fastmcp dev \
+    --python 3.12 \
+    --with-editable $server_path \
+    --with-requirements "$server_path/requirements/requirements-ubuntu-latest_py3.12_extras.txt" \
+    "$server_path/mp_api/mcp/server.py"

mp_api/mcp/__init__.py

@@ -0,0 +1 @@
+"""Get default MCP for Materials Project."""