Add pyprojec.toml and remove setup.py (theochem#76)

* Remove setup.py to support pyproject.toml

* Add initial version of pyproject.toml

* Remove README.rst

* Add README.md

* Remove pytest installation as it's covered in pyproject.toml

* Not using scikit-build at this stage

* Cleaning up the dependencies

* Fix missing pytest depedency

* Fix missing dependencies

* Clean up

Author: FanwangM

.github/workflows/pypi_release.yaml

@@ -65,7 +65,7 @@ jobs:
         run: |
           pip install --upgrade pip
           pip install -v .
-          python -m pip install build setuptools wheel twine pytest
+          pip install pytest build
 
       - name: Build Source Distribution
         run: |

README.md

@@ -0,0 +1,32 @@
+<!--
+This file is part of PyCI.
+
+PyCI is free software: you can redistribute it and/or modify it under
+the terms of the GNU General Public License as published by the Free
+Software Foundation, either version 3 of the License, or (at your
+option) any later version.
+
+PyCI is distributed in the hope that it will be useful, but WITHOUT
+ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+for more details.
+
+You should have received a copy of the GNU General Public License
+along with PyCI. If not, see <http://www.gnu.org/licenses/>.
+-->
+
+[![Python 3](http://img.shields.io/badge/python-3-blue.svg)](https://docs.python.org/3.8/)
+
+# PyCI
+
+PyCI is a flexible quantum chemistry Configuration Interaction library for Python 3.
+
+PyCI is distributed under the GNU General Public License version 3 (GPLv3).
+See http://www.gnu.org/licenses/ for more information.
+
+See http://pyci.qcdevs.org/ for up-to-date installation and usage instructions, as well as for
+tutorials and the API reference.
+
+## Citing PyCI
+
+See the CONTRIBUTORS file.

README.rst

@@ -0,0 +1,106 @@
+# Core build system configuration
+[build-system]
+# Required packages for building the project
+requires = [
+    # "scikit-build-core >= 0.9.10",
+    "setuptools_scm>=8",            # For version management
+    "setuptools>=61.0.0",           # For building the package
+    "pytest>=8.0.0",                # For running tests
+]
+# build-backend = "scikit_build_core.build"
+build-backend = "setuptools.build_meta"
+
+[project]
+# Basic project metadata
+name = "qc-PyCI"
+description = "PyCI: A flexible quantum chemistry CI library for Python 3."
+authors = [{name = "QC-Devs Community", email = "qcdevs@gmail.com"}]
+license = {file = "LICENSE"}
+readme = "README.md"
+dynamic = ["version"]  # Version managed by setuptools_scm
+
+# Project classification and requirements
+keywords = [
+    "quantum chemistry",
+    "configuration interaction",
+    "theoretical chemistry"
+]
+
+classifiers = [
+    "Development Status :: 5 - Production/Stable",
+    "Intended Audience :: Science/Research",
+    "Intended Audience :: Developers",
+    "Topic :: Scientific/Engineering :: Chemistry",
+    "Topic :: Scientific/Engineering :: Physics",
+    "Topic :: Scientific/Engineering :: Mathematics",
+    "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
+    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: 3.12",
+    "Programming Language :: Python :: 3",
+    "Programming Language :: C++",
+]
+requires-python = ">=3.9"
+
+# Core dependencies
+dependencies = [
+    "numpy>=1.13",    # Required for numerical operations
+    "scipy>=1.0"      # Required for scientific computations
+]
+
+# Optional feature sets
+[project.optional-dependencies]
+test = [
+    "pytest>=6.0",
+    "pycodestyle",    # For code style checking
+    "pydocstyle"      # For docstring style checking
+]
+doc = [
+    "sphinx",         # Documentation generator
+    "nbsphinx",       # Jupyter notebook support in Sphinx
+    "sphinx_rtd_theme" # ReadTheDocs theme
+]
+
+# Project URLs
+[project.urls]
+Homepage = "https://github.com/theochem/pyci"
+Source = "https://github.com/theochem/pyci"
+Issues = "https://github.com/theochem/pyci/issues"
+Documentation = "https://pyci.qcdevs.org/"
+
+# Package discovery and data files
+[tool.setuptools]
+# List of packages to include
+packages = [
+    "pyci",
+    "pyci.fanci",
+    "pyci.test",
+    "pyci.fanci.test"
+]
+
+[tool.setuptools.package-data]
+# Non-Python files to include in the package
+"pyci" = [
+    "pyci.so",        # Compiled C++ extension
+    "include/*.h",    # C++ header files
+    "src/*.cpp"       # C++ source files
+]
+"pyci.test" = [
+    "data/*.fcidump", # Test input files
+    "data/*.npy",     # NumPy data files
+    "data/*.npz"      # Compressed NumPy data files
+]
+
+# Build configuration
+[tool.scikit-build]
+sdist.exclude = [
+    ".github",
+    "tests/data/*.fchk",
+    "examples/*.fchk"
+]
+metadata.version.provider = "scikit_build_core.metadata.setuptools_scm"
+
+# Version management configuration
+[tool.setuptools_scm]
+# Enable setuptools-scm for version management