Update pyproject.toml

pyproject.toml

@@ -1,137 +1,120 @@
 [build-system]
-requires = ["poetry-core"]
-build-backend = "poetry.core.masonry.api"
+requires = ["setuptools>=61.0", "setuptools-scm>=8.0"]
+build-backend = "setuptools.build_meta"
 
+[project.urls]
+homepage = "https://github.com/MolSSI/QCElemental"
+changelog = "https://github.com/MolSSI/QCElemental/docs/changelog.rst"
+documentation = "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/"
+issues = "https://github.com/MolSSI/QCElemental/issues"
 
-[tool.poetry]
+[project]
 name = "qcelemental"
-version = "0.28.0"
+#version = "0.28.0"
+dynamic = ["version"]
+requires-python = ">=3.8"
 description = "Core data structures for Quantum Chemistry."
-authors = ["The QCArchive Development Team <[email protected]>"]
-license = "BSD-3-Clause"
+authors = [
+  { name="The QCArchive Development Team", email="[email protected]" },
+]
+license = { file="LICENSE" }
 readme = "README.md"
-homepage = "https://github.com/MolSSI/QCElemental"
-documentation = "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/"
 classifiers = [
     "Development Status :: 4 - Beta",
     "Intended Audience :: Science/Research",
     "Programming Language :: Python :: 3 :: Only",
     "Programming Language :: Python :: 3",
-    "Programming Language :: Python :: 3.7",
     "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",
+    "Programming Language :: Python :: 3.13",
     "Framework :: Pydantic",
     "Framework :: Pydantic :: 2",
 ]
-
-[tool.poetry.dependencies]
-numpy = [
-    { version = ">=1.12.0", python = "3.8" },
-    { version = ">=1.26.1,<2.0", python = ">=3.9,<3.10" },
-    { version = ">=1.26.1", python = ">=3.9,<3.13" },
-]
-packaging = [
-    { version = ">=24.0", python = ">=3.7,<3.8" },
-    { version = ">=24.1", python = ">=3.8" },
-]
-# qcel is compatible with most any numpy, v1 or v2, but numpy v2 only works with pint >=0.24, which is only available for py >=3.10
-python = "^3.7.1"
-pint = [
-    { version = ">=0.10", python = ">=3.7,<3.9" },
-    { version = ">=0.23", python = ">=3.9,<3.10" },
-    { version = ">=0.24", python = ">=3.10,<3.13" },
-]
-pydantic = ">=2.0"
-nglview = { version = "^3.0.3", optional = true }
-ipykernel = { version = "<6.0.0", optional = true }
-importlib-metadata = { version = ">=4.8", python = "<3.8" }
-networkx = { version = "<3.0", optional = true }
-scipy = [
-    { version = ">=1.6.0", python = "<3.9", optional = true },
-    { version = ">=1.9.0", python = ">=3.9,<3.13", optional = true },
+dependencies = [
+    "numpy >=1.26.1",
+    "pint >=0.24",
+    "pydantic >=2.0",
 ]
-pytest = { version = "^7.2.2", optional = true }
 
-[tool.poetry.extras]
-viz = ["nglview", "ipykernel"]
-align = ["networkx", "scipy"]
-test = ["pytest"]
-
-# Note that all the versions below are a farce for poetry's benefit.
-#   One needs a fairly recent sphinx, pydantic, and autodoc-pydantic for a
-#   successful docs build, and that likely requires py 3.9."
-
-[tool.poetry.group.dev.dependencies]
-black = ">=22.1.0,<23.0a0"
-mypy = "^1.1.1"
-isort = "5.11.5"
-flake8 = [
-    { version = "<6.0.0", python = "<3.8.1" },
-    { version = "6.0.0", python = ">=3.8.1,<4.0.0" }
-]
-pre-commit = [
-    { version = "<3.2.0", python = "<3.9" },
-    { version = "^3.8.0", python = ">=3.9,<4.0.0" }
+[project.optional-dependencies]
+viz = [
+    "nglview", 
+    "ipykernel <6.0",
 ]
-pytest-cov = "^4.0.0"
-autoflake = "^2.0.2"
-jsonschema = { version = "^4.23.0", python = ">=3.8,<4.0.0" }
-msgpack = { version = "^1.0.8", python = ">=3.8,<4.0.0" }
-numpydoc = [
-    { version = "^1.5.0", python = "<3.9" },
-    { version = "^1.8.0", python = ">=3.9,<4.0.0" }
+align = [
+    "networkx <3.0", 
+    "scipy",
 ]
-docutils = [
-    { version = "<0.19", python = "<3.9" },
-    { version = "0.20.1", python = ">=3.9,<4.0.0" }
+test = [
+    "pytest",
 ]
-sphinx = [
-    { version = "<6.0.0", python = "<3.9" },
-    { version = "^7.0.0", python = ">=3.9,<4.0.0" }
+dev = [
+    "pre-commit",
+    "black >=22.1.0,<23.0a0",  # if running outside of pre-commit
+    "isort",  # if running outside of pre-commit
 ]
-sphinxcontrib-napoleon = "^0.7"
-sphinx-rtd-theme = [
-    { version = "^1.2.0", python = "<3.9" },
-    { version = "^2.0.0", python = ">=3.9,<4.0.0" }
+docs = [
+    "numpydoc",
+    "docutils",
+    "sphinx >=7.0.0",
+    "sphinxcontrib-napoleon",
+    "sphinx-rtd-theme",
+    "autodoc-pydantic",
+    "sphinx-automodapi",
+    "sphinx-autodoc-typehints",
+    "python >=3.9",
+    "pydantic ==2.5.0",  # for now
+    "pydantic-settings ==2.2.0",  # for now
 ]
-autodoc-pydantic = [
-    { version = "^2.0.0", python = "<3.8" },
-    { version = "^2.1.0", python = ">=3.8,<4.0" }
-]
-sphinx-automodapi = [
-    { version = "^0.15.0", python = "<3.8" },
-    { version = "^0.17.0", python = ">=3.8,<4.0.0" }
-]
-sphinx-autodoc-typehints = [
-    { version = "^1.22", python = "<3.10" },
-    { version = "^2.3", python = ">=3.10,<4.0.0" }
-]
-graphviz = "^0.20.0"  # insufficient on pypi as also need `dot`. python-graphviz sufficient in conda.
+
+#[tool.poetry.dependencies]
+#packaging = ">=24.1"
+#pytest = { version = "^7.2.2", optional = true }
+
+#[tool.poetry.group.dev.dependencies]
+#mypy = "^1.1.1"
+#flake8 = "6.0.0"
+#pytest-cov = "^4.0.0"
+#autoflake = "^2.0.2"
+#jsonschema = "^4.23.0"
+#msgpack = "^1.0.8"
+#    { version = "^1.22", python = "<3.10" },
+#    { version = "^2.3", python = ">=3.10,<4.0.0" }
+#]
+#graphviz = "^0.20.0"  # insufficient on pypi as also need `dot`. python-graphviz sufficient in conda.
 
 [tool.black]
+profile = "black"
 line-length = 120
-target-version = ['py37']
-
-[tool.isort]
-force_grid_wrap = 0
-include_trailing_comma = true
-line_length = 120
-multi_line_output = 3
-use_parentheses = true
+target-version = ['py38']
 
 [tool.coverage.run]
 branch = true
 omit = ["*/tests/*", "*/migrations/*", "*site-packages*", "*__init__.py"]
 
-[tool.mypy]
-plugins = "pydantic.mypy"
-ignore_missing_imports = true
+#[tool.mypy]
+#plugins = "pydantic.mypy"
+#ignore_missing_imports = true
+#
+#[tool.pydantic-mypy]
+#init_forbid_extra = true
+#init_typed = true
+#warn_required_dynamic_aliases = true
+#warn_untyped_fields = true
+
+[tool.setuptools]
+packages = ["qcelemental"]
+
+# QCMayBody
+
+[tool.setuptools.package-data]
+
+
+[tool.setuptools_scm]
+
 
-[tool.pydantic-mypy]
-init_forbid_extra = true
-init_typed = true
-warn_required_dynamic_aliases = true
-warn_untyped_fields = true
+[tool.versioningit.vcs]
+default-tag = "0.0.99" # useful for CI/shallow clones