Bump dependencies + test newer python

.github/workflows/tests.yml

@@ -7,7 +7,7 @@ jobs:
     strategy:
       matrix:
         os: ["ubuntu-latest"]
-        python-version: ["3.11","3.12"]
+        python-version: ["3.12","3.13","3.14"]
     name: test robocrys (${{ matrix.os }}/py${{ matrix.python-version }})
     runs-on: ${{ matrix.os }}
     steps:
@@ -23,9 +23,15 @@ jobs:
       - name: Install dependencies
         shell: bash -l {0}
         run: |
-          conda install --quiet --yes -c conda-forge openbabel pip ruamel.yaml
+          conda install --quiet --yes -c conda-forge pip ruamel.yaml
           python${{ matrix.python-version }} -m pip install -e .[strict,tests,cli]
 
+      - name: Install openbabel (py<3.13)
+        if: ${{ matrix.python-version < '3.13' }}
+        shell: bash -l {0}
+        run: |
+          conda install --quiet --yes -c conda-forge openbabel
+
       - name: Test
         shell: bash -l {0}
         run: python${{ matrix.python-version }} -m pytest -n auto --cov=robocrys --cov-report=xml --cov-config=.coveragerc tests/

.pre-commit-config.yaml

@@ -7,25 +7,25 @@ ci:
 repos:
 
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.4.3
+    rev: v0.15.12
     hooks:
       - id: ruff
         args: [--fix, --unsafe-fixes]
 
   - repo: https://github.com/psf/black
-    rev: 24.2.0
+    rev: 26.3.1
     hooks:
       - id: black
 
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.5.0
+    rev: v6.0.0
     hooks:
       - id: check-yaml
       - id: end-of-file-fixer
       - id: trailing-whitespace
 
   - repo: https://github.com/PyCQA/autoflake
-    rev: v2.3.0
+    rev: v2.3.3
     hooks:
       - id: autoflake
         args:
@@ -36,7 +36,7 @@ repos:
           - --ignore-init-module-imports
 
   - repo: https://github.com/pre-commit/mirrors-mypy
-    rev: v1.15.0
+    rev: v1.20.2
     hooks:
       - id: mypy
         files: ^robocrys/

README.md

@@ -106,7 +106,7 @@ Robocrystallographer can be installed using pip:
 pip install robocrys
 ```
 
-Robocrystallographer requires Python 3.7+. The
+Robocrystallographer requires Python 3.11+. The
 [OpenBabel](http://openbabel.org/wiki/Python)
 package is required to determine molecule names. This is an optional
 requirement but its use is recommended for best

pyproject.toml

@@ -71,26 +71,26 @@ dev = ["tqdm", "pybel", "pebble", "maggma"]
 tests = ["pytest", "pytest-cov", "pytest-xdist"]
 cli = ["mp_api"]
 lint = [
-    "coverage==7.13.1",
+    "coverage==7.13.5",
     "codacy-coverage==1.3.11",
     "pycodestyle==2.14.0",
     "mypy==1.19.1",
     "pydocstyle==6.1.1",
     "flake8==7.3.0",
-    "pylint==4.0.4",
-    "black==26.1.0",
+    "pylint==4.0.5",
+    "black==26.3.1",
 ]
 strict = [
     "spglib==2.7.0",
-    "numpy==2.4.1,",
-    "scipy==1.17.0",
-    "pymatgen==2025.10.7",
+    "numpy==2.4.4,",
+    "scipy==1.17.1",
+    "pymatgen==2026.3.23",
     "inflect==7.5.0",
     "networkx==3.6.1",
-    "matminer==0.10.0",
-    "monty==2025.3.3",
+    "matminer==0.10.1",
+    "monty==2026.2.18",
     "pubchempy==1.0.5",
-    "pybtex==0.25.1",
+    "pybtex==0.26.1",
 ]
 
 [project.scripts]

robocrys/cli.py

@@ -9,7 +9,7 @@
 from pymatgen.core.structure import Structure
 
 try:
-    from mp_api.client import MPRestError  # type:ignore[import-untyped]
+    from mp_api.client import MPRestError  # type: ignore[import-untyped]
 except ImportError:
     MPRestError = None
 

robocrys/condense/fingerprint.py

@@ -3,10 +3,10 @@
 from collections.abc import Iterable
 
 import numpy as np
-from matminer.featurizers.site import (  # type:ignore[import-untyped]
+from matminer.featurizers.site import (  # type: ignore[import-untyped]
     CrystalNNFingerprint,
 )
-from matminer.featurizers.structure import (  # type:ignore[import-untyped]
+from matminer.featurizers.structure import (  # type: ignore[import-untyped]
     SiteStatsFingerprint,
 )
 from pymatgen.core.structure import IStructure

robocrys/condense/mineral.py

@@ -17,7 +17,6 @@
     get_structure_fingerprint,
 )
 
-
 if TYPE_CHECKING:
     from typing import Any
     import pandas as pd

robocrys/condense/molecule.py

@@ -9,7 +9,7 @@
 
 from monty.serialization import loadfn
 from importlib.resources import files as import_resource_file
-from pubchempy import BadRequestError, get_compounds  # type:ignore[import-untyped]
+from pubchempy import BadRequestError, get_compounds  # type: ignore[import-untyped]
 from pymatgen.analysis.graphs import MoleculeGraph
 from pymatgen.io.babel import BabelMolAdaptor
 

robocrys/describe/describer.py

@@ -174,7 +174,7 @@ def get_mineral_description(self) -> str:
         if mineral_name := get_mineral_name(self._da.mineral):
             # replace latex-like characters with unicode
             latex_reps = {
-                "$\\mu$": "\u03BC",
+                "$\\mu$": "\u03bc",
                 "\\'{c}": "\u0107",
             }
             if self.fmt in {"html", "unicode"} and any(