diff --git a/CHANGELOG.md b/CHANGELOG.md index d4e5ab4..b46da29 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -5,6 +5,12 @@ All notable changes to this project will be documented in this file. The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). +## [0.2.1] - 2026-03-06 + +### Added +- Numba JIT-compiled parallel `predict` for PQKMeans (~3x speedup) +- `numba>=0.57.0` as a core dependency + ## [0.2.0] - 2025-XX-XX ### Added diff --git a/README.md b/README.md index 59544fb..9355898 100644 --- a/README.md +++ b/README.md @@ -1,7 +1,7 @@ # Chelombus [![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT) -[![Version](https://img.shields.io/badge/version-0.2.0-blue)](https://github.com/afloresep/chelombus) +[![Version](https://img.shields.io/badge/version-0.2.1-blue)](https://github.com/afloresep/chelombus) [![Python](https://img.shields.io/badge/python-3.9+-blue.svg)](https://www.python.org/downloads/) **Billion-scale molecular clustering and visualization on commodity hardware.** diff --git a/chelombus/__init__.py b/chelombus/__init__.py index 8d37f71..1ad1a59 100644 --- a/chelombus/__init__.py +++ b/chelombus/__init__.py @@ -47,7 +47,7 @@ def _cluster_io_not_available(*args, **kwargs): query_clusters_batch = _cluster_io_not_available sample_from_cluster = _cluster_io_not_available -__version__ = "0.2.0" +__version__ = "0.2.1" __all__ = [ # Core classes "DataStreamer", diff --git a/pyproject.toml b/pyproject.toml index 19422c6..7aa2ca5 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta" [project] name = "chelombus" -version = "0.2.0" +version = "0.2.1" description = "Billion-scale molecular clustering and visualization using Product Quantization and nested TMAPs." readme = "README.md" license = {text = "MIT"} diff --git a/setup.py b/setup.py deleted file mode 100644 index bef8cb7..0000000 --- a/setup.py +++ /dev/null @@ -1,36 +0,0 @@ -from setuptools import setup, find_packages - -setup( - name="chelombus", - version="0.1.0", - description="Billion-scale molecular clustering and visualization using Product Quantization and nested TMAPs.", - author="Alejandro Flores", - author_email="afloresep01@gmail.com", - url="https://github.com/afloresep/chelombus", - packages=find_packages(), - install_requires=[ - "numpy>=1.20.0", - "rdkit>=2022.03", - "pandas>=1.3.0", - "tqdm>=4.60.0", - "scikit-learn>=1.0.0", - ], - extras_require={ - "clustering": ["pqkmeans", "numba>=0.57.0"], - "visualization": ["tmap>=1.0.0", "faerun>=0.4.0"], - "io": ["pyarrow>=10.0.0", "duckdb>=0.9.0"], - "dev": ["pytest>=7.0.0", "pytest-cov>=3.0.0"], - }, - python_requires=">=3.8", - classifiers=[ - "Programming Language :: Python :: 3", - "Programming Language :: Python :: 3.8", - "Programming Language :: Python :: 3.9", - "Programming Language :: Python :: 3.10", - "Programming Language :: Python :: 3.11", - "License :: OSI Approved :: MIT License", - "Operating System :: OS Independent", - "Intended Audience :: Science/Research", - "Topic :: Scientific/Engineering :: Chemistry", - ], -) \ No newline at end of file