v1.0.1: Add Python Interface and Input cases

Python bindings are enabled in this release

A user manual for Python interface is added in the root directory.
Python tests can be found under the python/ directory.
Supports seamless workflow from PySCF to calling CDFCI.

Reproducible test cases can be found under the papers/2026-software directory.

Full Changelog: v1.0.0...v1.0.1

Please use the attached CDFCI-source-full.tar.gz if you want a source archive with submodules included.
Do not use GitHub's auto-generated Source code archive.

v1.0.0: First Stable Release

CDFCI v1.0.0 is the first stable release of the Coordinate Descent Full Configuration Interaction package.

This release consolidates the core C++17 codebase for production use, including:

• Ground-state CDFCI solver
• Excited-state xCDFCI solver
• Orbital-optimization OptOrbFCI workflow
• OpenMP-enabled builds
• Regression tests, example inputs, and reproducibility scripts

Validation:

• make all completed successfully
• make build_test completed successfully
• Regression tests passed

Notes:

• This stable release focuses on the core native C++ implementation
• Python bindings are not included in v1.0.0

Please cite the relevant papers listed in the repository README if you use this software in research.

Thanks to all authors and contributors for making the first stable CDFCI release possible.

Initial release v0.1.0

First release of CDFCI, version 0.1.0

• Efficiently solve FCI problems using CDFCI algorithm
• OpenMP support (experimental)