Merge branch 'main' into housekeeping/select-ruff-all

pyproject.toml

@@ -1,8 +1,51 @@
 [build-system]
 requires = ["setuptools", "wheel", "numpy", "pandas", "scipy"]
+build-backend = "setuptools.build_meta"
 
-[tool.black]
-line-length = 100
+[project]
+name = "agility"
+version = "0.0.1"
+description = "Analysis tool for simulations of grain boundaries and interfaces"
+authors = [{name = "Alexander Bonkowski", email = "[email protected]"}]
+maintainers = [{name = "Alexander Bonkowski"}]
+dependencies = ["numpy", "pandas", "scipy"]
+requires-python = ">=3.8"
+readme = "README.md"
+license = {file = "LICENSE"}
+keywords = ["grain boundaries", "interfaces", "science", "analysis"]
+classifiers = [
+    "Development Status :: 1 - Planning",
+    "Intended Audience :: Science/Research",
+    "License :: OSI Approved :: MIT License",
+    "Operating System :: OS Independent",
+    "Programming Language :: Python :: 3",
+    "Programming Language :: Python :: 3.8",
+    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: 3.12",
+    "Topic :: Scientific/Engineering :: Physics",
+    "Topic :: Scientific/Engineering :: Chemistry",
+    "Topic :: Software Development :: Libraries :: Python Modules",
+]
+
+[project.urls]
+Repo = "https://github.com/ab5424/agility"
+Package = "https://pypi.org/project/agility/"
+
+[project.optional-dependencies]
+dev = [
+    "mypy",
+    "pre-commit",
+    "pytest-cov",
+    "pytest-split",
+    "pytest",
+    "ruff",
+]
+ovito = [
+    "ovito",
+    "PySide6<=6.6.2",
+]
 
 [tool.codespell]
 ignore-words-list = """

requirements-dev.txt

@@ -1,4 +1,5 @@
 ovito
+Pyside6<=6.6.2
 pymatgen
 ase
 black