Changelog

All notable changes to MACE Inference will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

[Unreleased]

Added

• CI/CD: GitHub Actions workflow for automated testing (Python 3.9, 3.10, 3.11)
• Documentation: MkDocs Material documentation with GitHub Pages deployment
• API docs: Auto-generated API reference using mkdocstrings
• Type hints improvements with py.typed marker
• Comprehensive test suite with pytest fixtures
• Batch processing API: batch_single_point() and batch_optimize() methods
• Progress callback support for long-running tasks
• Example structure files (CIF) for all examples

Changed

• Updated README with GitHub Pages documentation links
• Enhanced type annotations across all modules
• Python version requirement: 3.9+

Fixed

• API parameter mismatch issues in core functions
• All 7 examples updated with correct API usage

[0.1.0] - 2024-01-XX

Added

• Initial release of MACE Inference
• MACEInference main class with high-level API
• Single-point energy, force, and stress calculations
• Geometry optimization with BFGS and FIRE
• NVT molecular dynamics with Langevin thermostat
• NPT molecular dynamics with Berendsen barostat
• Phonon calculations via Phonopy
• Thermal property calculations (free energy, entropy, heat capacity)
• Bulk modulus via equation of state fitting
• Gas adsorption energy calculations
• Coordination number analysis
• DFT-D3 dispersion correction support via torch-dftd
• Command-line interface (CLI)
• Example scripts for all features
• Comprehensive test suite

Supported Models

• Materials Project pretrained models: small, medium, large
• Custom MACE models (.model files)

Supported Devices

• CPU
• CUDA (NVIDIA GPU)
• MPS (Apple Silicon)

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Version History

Version	Date	Description
0.1.0	2024-01	Initial release