Feature/issue 1333 pyproject modernize

CONTRIBUTING.md

@@ -84,7 +84,7 @@ files configure various tools to the project conventions:
 
 *   `.pylintrc`: Python file lint
 
-*   `.pyproject.toml`: Python tools other than Pylint
+*   `pyproject.toml`: package metadata, dependencies, and Python tool configuration (except Pylint)
 
 *   `.yamllint.yaml`: YAML files
 
@@ -222,12 +222,22 @@ After that, the hooks will run automatically when triggered by the corresponding
     pip install -U pip
     ```
 
-2.  Use the following command to install Python dependencies into the virtual environment:
+2.  Use one of the following to install Python dependencies into the virtual environment:
 
     ```shell
     pip install -r dev_tools/requirements/envs/dev.env.txt
     ```
 
+    Or, with [uv](https://docs.astral.sh/uv/) (locked files are still generated from
+    `dev_tools/requirements/deps/*.txt`; see _Regenerating requirements files_ below):
+
+    ```shell
+    uv sync --group dev
+    ```
+
+    Package metadata and runtime dependencies are defined in `pyproject.toml` (there is no
+    `setup.py`).
+
 Please refer to the section _Developer install_ of the [installation instructions](docs/install.md)
 for information about how to set up a local copy of the software for development.
 

MANIFEST.in

@@ -2,7 +2,7 @@ include LICENSE
 include MANIFEST.in
 include NOTICE
 include README.md
+include pyproject.toml
 include dev_tools/requirements/deps/runtime.txt
 include dev_tools/requirements/deps/resource_estimates_runtime.txt
-include setup.py
 recursive-include src *.py *.hdf5 *.h5 bad_type_operator.data geometry_example.txt

dev_tools/packaging/produce-package.sh

@@ -29,6 +29,7 @@
 # this, stricter requirements for versioning were introduced. This means that
 # the "version" argument to this script must conform to patterns described at
 # https://packaging.python.org/en/latest/discussions/versioning/.
+# Project metadata and dependencies are defined in pyproject.toml.
 ################################################################################
 
 PROJECT_NAME=openfermion
@@ -64,7 +65,7 @@ function confirm() {
 }
 
 # Make a clean copy of HEAD, without files ignored by git (but potentially kept
-# by setup.py).
+# locally).
 if [ -n "$(git status --short)" ]; then
     echo -e "${RED}WARNING: There are uncommitted git changes."
     echo -e "They won't be included in the package.${RESET}"

pyproject.toml

@@ -1,4 +1,4 @@
-# Copyright 2025 Google LLC
+# Copyright 2026 Google LLC
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.
@@ -12,6 +12,154 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
+# Note: there are three types of dependencies listed in this file:
+#
+# [build-system].requires: packages needed by the build backend. Not stored in
+# package metadata.
+#
+# [project].dependencies: core runtime packages (install_requires). Stored in
+# package metadata and installed with `pip install openfermion`.
+#
+# [dependency-groups].dev: development tools for tests, linters, and packaging.
+# Install with `uv sync --group dev` or `pip install --group dev` (PEP 735).
+# Locked CI environments are still generated under dev_tools/requirements/envs/
+# via dev_tools/requirements/create-env-files.sh.
+
+[build-system]
+build-backend = "setuptools.build_meta"
+requires = ["setuptools>=78.1.1", "wheel"]
+
+[project]
+name = "openfermion"
+description = "The electronic structure package for quantum computers."
+readme = {file = "README.md", content-type = "text/markdown"}
+license = "Apache-2.0"
+authors = [
+    {name = "The OpenFermion Developers", email = "openfermion-dev@googlegroups.com"},
+]
+maintainers = [
+    {name = "Google Quantum AI open-source maintainers", email = "quantum-oss-maintainers@google.com"},
+]
+requires-python = ">=3.10.0"
+dynamic = ["version", "dependencies", "optional-dependencies"]
+classifiers = [
+    "Development Status :: 5 - Production/Stable",
+    "Intended Audience :: Developers",
+    "Intended Audience :: Education",
+    "Intended Audience :: Science/Research",
+    "Operating System :: MacOS",
+    "Operating System :: Microsoft :: Windows",
+    "Operating System :: POSIX :: Linux",
+    "Programming Language :: Python :: 3",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: 3.12",
+    "Programming Language :: Python :: 3.13",
+    "Topic :: Scientific/Engineering :: Chemistry",
+    "Topic :: Scientific/Engineering :: Quantum Computing",
+]
+keywords = [
+    "algorithms",
+    "api",
+    "application programming interface",
+    "chemistry",
+    "cirq",
+    "electronic structure",
+    "fermion",
+    "fermionic systems",
+    "google quantum",
+    "google",
+    "hamiltonians",
+    "high performance",
+    "nisq",
+    "noisy intermediate-scale quantum",
+    "python",
+    "quantum algorithms",
+    "quantum chemistry",
+    "quantum circuit simulator",
+    "quantum circuit",
+    "quantum computer simulator",
+    "quantum computing",
+    "quantum development kit",
+    "quantum programming language",
+    "quantum programming",
+    "quantum simulation",
+    "quantum",
+    "qubit hamiltonians",
+    "qubit",
+    "sdk",
+    "simulation",
+    "software development kit",
+]
+
+[project.urls]
+Homepage = "https://quantumai.google/openfermion"
+Documentation = "https://quantumai.google/openfermion"
+Source = "https://github.com/quantumlib/OpenFermion"
+
+[dependency-groups]
+# Development dependencies. Keep in sync with dev_tools/requirements/deps/*.txt.
+dev = [
+    # Formatting and linting.
+    "black",
+    "mypy",
+    "pandas-stubs",
+    "pylint~=3.3",
+    "types-networkx",
+    "types-requests",
+    "types-setuptools",
+
+    # Testing.
+    "nbformat",
+    "pytest",
+    "pytest-asyncio",
+    "pytest-cov",
+    "pytest-randomly",
+    "pytest-retry",
+    "pytest-xdist",
+    "tensorflow-docs",
+
+    # Resource-estimate runtime deps (see resource_estimates_runtime.txt).
+    "ase",
+    "jax",
+    "jaxlib",
+    "pyscf",
+
+    # Packaging and requirements regeneration.
+    "build",
+    "setuptools",
+    "shellcheck-py~=0.11.0",
+    "twine",
+    "uv",
+    "virtualenv",
+    "wheel",
+]
+
+[tool.setuptools]
+include-package-data = true
+
+[tool.setuptools.packages.find]
+where = ["src"]
+
+[tool.setuptools.package-dir]
+"" = "src"
+
+[tool.setuptools.package-data]
+openfermion = [
+    "resource_estimates/integrals/*.h5",
+    "testing/*.npy",
+    "testing/*.hdf5",
+    "testing/*.data",
+    "testing/*.txt",
+]
+
+[tool.setuptools.dynamic]
+version = {attr = "openfermion._version.__version__"}
+dependencies = {file = ["dev_tools/requirements/deps/runtime.txt"]}
+
+[tool.setuptools.dynamic.optional-dependencies]
+resources = {file = ["dev_tools/requirements/deps/resource_estimates_runtime.txt"]}
+
 [tool.black]
 line-length = 100
 target-version = ['py310', 'py311', 'py312', 'py313']

src/openfermion/_version.py

@@ -10,6 +10,6 @@
 #   See the License for the specific language governing permissions and
 #   limitations under the License.
 
-"""Define version number here and read it from setup.py automatically"""
+"""Define version number here; read by setuptools from pyproject.toml."""
 
 __version__ = "1.7.2.dev0"