Loosen numpy and pandas deps

.pre-commit-config.yaml

@@ -5,13 +5,13 @@ exclude: "scripts|src/optimade_launch"
 
 repos:
   - repo: https://github.com/ambv/black
-    rev: 23.3.0
+    rev: 24.10.0
     hooks:
     - id: black
       name: Blacken
 
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.4.0
+    rev: v5.0.0
     hooks:
     - id: check-symlinks
     - id: check-yaml
@@ -26,14 +26,14 @@ repos:
       args: [--markdown-linebreak-ext=md]
 
   - repo: https://github.com/charliermarsh/ruff-pre-commit
-    rev: 'v0.0.270'
+    rev: 'v0.7.1'
     hooks:
     - id: ruff
       args: [--fix]
 
   - repo: https://github.com/pre-commit/mirrors-mypy
-    rev: v1.3.0
+    rev: v1.13.0
     hooks:
     - id: mypy
       name: "MyPy"
-      additional_dependencies: ["types-all", "pydantic~=1.10"]
+      additional_dependencies: ["pydantic~=2.2", "types-PyYAML", "types-requests"]

pyproject.toml

@@ -23,24 +23,26 @@ dependencies = [
     "optimade[server,ase]~=1.1",
     "pyyaml~=6.0",
     "pymatgen>=2023.9",
-    "pandas~=2.1",
+    "pandas >= 1.5, < 3",
     "pybtex~=0.24",
     "tqdm~=4.65",
     "requests~=2.31",
-    "numpy~=1.26",
+    "numpy >= 1.22, < 3",
     "click~=8.1"
 ]
 
 [project.optional-dependencies]
 tests = ["pytest~=7.4", "pytest-cov~=4.0"]
-dev = ["black", "ruff", "pre-commit", "mypy", "isort", "types-all"]
+dev = ["black", "ruff", "pre-commit", "mypy", "isort"]
 
 [tool.ruff]
+target-version = "py311"
+
+[tool.ruff.lint]
 select = ["E", "F", "I", "W", "Q"]
 ignore = ["E501", "E402"]
 fixable = ["A", "B", "C", "D", "E", "F", "I"]
 unfixable = []
-target-version = "py311"
 per-file-ignores = {}
 # Allow unused variables when underscore-prefixed.
 dummy-variable-rgx = "^(_+|(_+[a-zA-Z0-9_]*[a-zA-Z0-9]+?))$"

src/optimade_maker/archive/utils.py

@@ -1,4 +1,5 @@
 """Get file URLs from Materials Cloud records"""
+
 from __future__ import print_function
 
 import json

src/optimade_maker/config.py

@@ -14,8 +14,7 @@
 from pydantic import BaseModel, Field
 
 
-class UnsupportedConfigVersion(RuntimeError):
-    ...
+class UnsupportedConfigVersion(RuntimeError): ...
 
 
 class PropertyDefinition(BaseModel):

tests/test_convert.py

@@ -5,6 +5,7 @@
 import numpy as np
 import pytest
 from optimade.models import EntryInfoResource
+
 from optimade_maker.convert import convert_archive
 
 EXAMPLE_ARCHIVES = (Path(__file__).parent.parent / "examples").glob("*")

tests/test_yaml.py

@@ -1,6 +1,7 @@
 from pathlib import Path
 
 import pytest
+
 from optimade_maker.config import Config
 
 EXAMPLE_YAMLS = (Path(__file__).parent.parent / "examples").glob("*/optimade.yaml")