Test up to p3.14

.github/workflows/lint.yml

@@ -18,7 +18,7 @@ jobs:
       - name: Set up Python
         uses: actions/setup-python@v4
         with:
-          python-version: "3.11"
+          python-version: "3.12"
           cache: pip
 
       - name: Install dependencies

.github/workflows/release.yml

@@ -16,7 +16,7 @@ jobs:
 
     - uses: actions/setup-python@v5
       with:
-        python-version: 3.11
+        python-version: 3.12
 
     - name: Install dependencies
       run: |
@@ -36,20 +36,24 @@ jobs:
 
   docs:
     runs-on: ubuntu-latest
+
     needs:
       - deploy
 
+    env:
+      PYTHON_VERSION: 3.12
+
     steps:
       - uses: actions/checkout@v4
 
       - uses: actions/setup-python@v5
         with:
-          python-version: 3.11
+          python-version: ${{ env.PYTHON_VERSION }}
 
       - name: Install dependencies
         run: |
           python -m pip install --upgrade pip
-          pip install -r requirements/requirements-ubuntu-latest_py3.11_extras.txt
+          pip install -r requirements/requirements-ubuntu-latest_py${{ env.PYTHON_VERSION }}_extras.txt
           pip install -e .
 
       - name: Build

.github/workflows/testing.yml

@@ -17,7 +17,7 @@ jobs:
     strategy:
       matrix:
         os: ["ubuntu-latest"]
-        python-version: ["3.11", "3.12"]
+        python-version: ["3.12", "3.13", "3.14"]
 
     runs-on: ${{ matrix.os }}
 
@@ -43,24 +43,14 @@ jobs:
         if: matrix.os == 'windows-latest'
         run: echo "SSL_CERT_FILE=$(python -m certifi)" | Out-File -FilePath $Env:GITHUB_ENV -Encoding utf8 -Append
 
-      - name: Format API key name (Linux/MacOS)
-        if: matrix.os == 'ubuntu-latest' || matrix.os == 'macos-latest'
-        run: |
-          echo "API_KEY_NAME=$(echo ${{ format('MP_API_KEY_{0}_{1}', matrix.os, matrix.python-version) }} | awk '{gsub(/-|\./, "_"); print}' | tr '[:lower:]' '[:upper:]')" >> $GITHUB_ENV
-
-      - name: Format API key name (Windows)
-        if: matrix.os == 'windows-latest'
-        run: |
-          echo "API_KEY_NAME=$(echo ${{ format('MP_API_KEY_{0}_{1}', matrix.os, matrix.python-version) }} | awk '{gsub(/-|\./, "_"); print}' | tr '[:lower:]' '[:upper:]')" | Out-File -FilePath $Env:GITHUB_ENV -Encoding utf8 -Append
-
       - name: Lint with mypy
         shell: bash -l {0}
         run: python -m mypy mp_api/
 
       - name: Test with pytest
         if: always()
         env:
-          MP_API_KEY: ${{ secrets[env.API_KEY_NAME] }}
+          MP_API_KEY: ${{ secrets.MP_API_KEY_UBUNTU_LATEST_3_12 }}
           # MP_API_ENDPOINT: https://api-preview.materialsproject.org/
         run: |
           pytest -n auto -x --cov=mp_api --cov-report=xml

.github/workflows/upgrade_dependencies.yml

@@ -11,7 +11,7 @@ jobs:
       matrix:
         os: ['ubuntu-latest']
         package: ["mp-api"]
-        python-version: ["3.11", "3.12"]
+        python-version: ["3.11", "3.12", "3.13", "3.14"]
     steps:
       - uses: actions/checkout@v4
         with:
@@ -49,7 +49,7 @@ jobs:
     needs: upgrade
     strategy:
       matrix:
-        python-version: ["3.11"]
+        python-version: ["3.12"]
     steps:
       - uses: actions/checkout@v4
         with:

.pre-commit-config.yaml

@@ -6,24 +6,24 @@ ci:
 
 repos:
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.0.292
+    rev: v0.15.12
     hooks:
       - id: ruff
         args: [--fix, --show-fixes]
 
   - repo: https://github.com/psf/black
-    rev: 23.9.1
+    rev: 26.3.1
     hooks:
       - id: black
 
   - repo: https://github.com/asottile/blacken-docs
-    rev: "1.16.0"
+    rev: "1.20.0"
     hooks:
       - id: blacken-docs
         additional_dependencies: [black>=23.7.0]
 
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.5.0
+    rev: v6.0.0
     hooks:
       - id: check-case-conflict
       - id: check-symlinks
@@ -34,7 +34,7 @@ repos:
       - id: trailing-whitespace
 
   - repo: https://github.com/codespell-project/codespell
-    rev: v2.2.6
+    rev: v2.4.2
     hooks:
       - id: codespell
         stages: [pre-commit, commit-msg]

mp_api/client/__init__.py

@@ -1,4 +1,5 @@
 """Primary MAPI module."""
+
 from __future__ import annotations
 
 import logging

mp_api/client/core/client.py

@@ -1045,7 +1045,7 @@ def _submit_requests(
             )
 
         # Paginate through remaining results
-        skip = chunk_size if "_limit" not in criteria else criteria["_limit"]
+        skip = criteria.get("_limit") or chunk_size
         remaining_docs = total_num_docs - initial_data_length
 
         while total_data_len < num_docs_needed and remaining_docs > 0:

mp_api/client/mprester.py

@@ -662,11 +662,13 @@ def get_entries(
     def get_pourbaix_entries(
         self,
         chemsys: str | list[str] | list[ComputedEntry | ComputedStructureEntry],
-        solid_compat: Literal[
-            "MaterialsProjectCompatibility", "MaterialsProject2020Compatibility"
-        ]
-        | Compatibility
-        | None = "MaterialsProject2020Compatibility",
+        solid_compat: (
+            Literal[
+                "MaterialsProjectCompatibility", "MaterialsProject2020Compatibility"
+            ]
+            | Compatibility
+            | None
+        ) = "MaterialsProject2020Compatibility",
         use_gibbs: Literal[300] | None = None,
     ) -> list[PourbaixEntry]:
         """A helper function to get all entries necessary to generate
@@ -1389,13 +1391,11 @@ def query(*args, **kwargs):
         Note this method also no longer supports direct MongoDB-type queries. For more information,
         please see the new documentation.
         """
-        raise NotImplementedError(
-            """
+        raise NotImplementedError("""
             The MPRester().query method has been replaced with the MPRester().summary.search method.
             Note this method also no longer supports direct MongoDB-type queries. For more information,
             please see the new documentation.
-            """
-        )
+            """)
 
     def get_cohesive_energy(
         self,

mp_api/client/routes/materials/__init__.py

@@ -1,4 +1,5 @@
 """Define routes and imports to non-core materials resters."""
+
 from __future__ import annotations
 
 from mp_api.client.core.utils import LazyImport

mp_api/client/routes/materials/chemenv.py

@@ -22,18 +22,18 @@ class ChemenvRester(BaseRester):
     def search(
         self,
         material_ids: str | list[str] | None = None,
-        chemenv_iucr: COORDINATION_GEOMETRIES_IUCR
-        | list[COORDINATION_GEOMETRIES_IUCR]
-        | None = None,
-        chemenv_iupac: COORDINATION_GEOMETRIES_IUPAC
-        | list[COORDINATION_GEOMETRIES_IUPAC]
-        | None = None,
-        chemenv_name: COORDINATION_GEOMETRIES_NAMES
-        | list[COORDINATION_GEOMETRIES_NAMES]
-        | None = None,
-        chemenv_symbol: COORDINATION_GEOMETRIES
-        | list[COORDINATION_GEOMETRIES]
-        | None = None,
+        chemenv_iucr: (
+            COORDINATION_GEOMETRIES_IUCR | list[COORDINATION_GEOMETRIES_IUCR] | None
+        ) = None,
+        chemenv_iupac: (
+            COORDINATION_GEOMETRIES_IUPAC | list[COORDINATION_GEOMETRIES_IUPAC] | None
+        ) = None,
+        chemenv_name: (
+            COORDINATION_GEOMETRIES_NAMES | list[COORDINATION_GEOMETRIES_NAMES] | None
+        ) = None,
+        chemenv_symbol: (
+            COORDINATION_GEOMETRIES | list[COORDINATION_GEOMETRIES] | None
+        ) = None,
         species: str | list[str] | None = None,
         elements: str | list[str] | None = None,
         exclude_elements: list[str] | None = None,

mp_api/client/routes/materials/tasks.py

@@ -52,18 +52,11 @@ def get_trajectory(
             storage_options={"AWS_SKIP_SIGNATURE": "true", "AWS_REGION": "us-east-1"},
         )
 
-        traj_data = pa.table(
-            QueryBuilder()
-            .register("traj", traj_tbl)
-            .execute(
-                f"""
+        traj_data = pa.table(QueryBuilder().register("traj", traj_tbl).execute(f"""
                 SELECT *
                 FROM   traj
                 {predicate};
-                """
-            )
-            .read_all()
-        ).to_pylist(maps_as_pydicts="strict")
+                """).read_all()).to_pylist(maps_as_pydicts="strict")
 
         if not traj_data:
             raise MPRestError(f"No trajectory data for {task_id} found")

mp_api/client/routes/materials/xas.py

@@ -71,9 +71,11 @@ def search(
         if absorbing_element:
             query_params.update(
                 {
-                    "absorbing_element": str(absorbing_element.symbol)
-                    if type(absorbing_element) == Element
-                    else absorbing_element
+                    "absorbing_element": (
+                        str(absorbing_element.symbol)
+                        if isinstance(absorbing_element, Element)
+                        else absorbing_element
+                    )
                 }
             )
         for k in ("chemsys", "elements", "material_ids", "spectrum_ids"):

mp_api/client/routes/molecules/__init__.py

@@ -1,4 +1,5 @@
 """Define routes to non-core molecules resters."""
+
 from __future__ import annotations
 
 from mp_api.client.core.utils import LazyImport

mp_api/mcp/_schemas.py

@@ -1,4 +1,5 @@
 """Define auxiliary schemas used by some LLMs."""
+
 from __future__ import annotations
 
 from typing import Any

mp_api/mcp/mp_mcp.py

@@ -1,4 +1,5 @@
 """Define custom MCP tools for the Materials Project API."""
+
 from __future__ import annotations
 
 from fastmcp import FastMCP

mp_api/mcp/server.py

@@ -1,4 +1,5 @@
 """Configure the Materials Project MCP server."""
+
 from __future__ import annotations
 
 from argparse import ArgumentParser

mp_api/mcp/tools.py

@@ -308,9 +308,10 @@ def get_phase_diagram_from_elements(
         self,
         elements: str,
         thermo_type: Literal[  # type: ignore[valid-type]
-            *[x.value for x in ThermoType.__members__.values() if x.value != "UNKNOWN"]
-        ]
-        | str = "GGA_GGA+U_R2SCAN",
+            "GGA_GGA+U",
+            "GGA_GGA+U_R2SCAN",
+            "R2SCAN",
+        ] = "GGA_GGA+U_R2SCAN",
     ) -> plotly_go.Figure:
         """Find a thermodynamic phase diagram in the Materials Project by specified elements.