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@mesonepigreco mesonepigreco released this 25 Mar 18:18
v1.6
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Release Notes for python-sscha v1.6.0

Overview

Version 1.6.0 includes improvements to the minimizer, new CLI functionality, enhanced ensemble loading capabilities, and better calculator compatibility.

Changes Since v1.5

New Features

  • Improved Minimizer: Enhanced minimizer now uses DiagonalizeSupercell and fixes hermitian symmetry issues for more stable convergence
  • Command Line Interface: Reintroduced CLI scripts for easier workflow automation
    • sscha - Main SSCHA command-line interface
    • sscha-plot-data - Plotting utility for SSCHA data
  • One-Line Ensemble Loading: Added a convenience function to load ensembles with a single function call
  • Enhanced Calculator Support: Modified calculator loading to accept CellConstructor calculators in addition to existing options

Improvements

  • Symmetry Handling: Added the ability to provide symmetries by input and a new finalization method that respects molecular symmetries
  • Thermodynamics Module: Added the missing thermodynamics module for better thermal property calculations
  • Build System: Reverted setup to use Meson build system (dropped CMake approach) for better compatibility

Bug Fixes

  • Hermitian Symmetry: Fixed hermitian symmetry issues in the minimizer that could affect convergence stability
  • Module Imports: Fixed missing thermodynamics module import issues

Documentation

  • Updated README.md with improved installation instructions
  • Added Python SSCHA Installation Guide

Internal Changes

  • Updated GitHub Actions workflow for testing
  • Version bumped to 1.6.0 in pyproject.toml

Files Changed

  • Modules/Ensemble.py - Added one-line ensemble loading function
  • Modules/Minimizer.py - Improved minimizer with DiagonalizeSupercell and hermitian symmetry fixes
  • Modules/SchaMinimizer.py - Updates for symmetry handling
  • Modules/__init__.py - Added thermodynamics module
  • Modules/cli.py - New CLI module with plotting and main entry points
  • Modules/fourier_gradient.jl - Julia module updates
  • meson.build - Build system updates
  • pyproject.toml - Version bump and dependency updates

Contributors

  • Lorenzo Monacelli
  • Diego Martinez
  • Various contributors from SSCHAcode team

Installation

pip install python-sscha==1.6.0

Or for development:

pip install --no-build-isolation -e .

Compatibility

  • Python >= 3.8 (tested up to 3.13)
  • Requires: numpy, ase, scipy, cellconstructor, spglib, matplotlib
  • Optional: mpi4py for parallel execution
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