Changelog

All notable changes to this project will be documented in this file.

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

[2.0.0]

Adopted semantic versioning, starting now from 2.0.0
Inherited functionality from previous diatom code by Jacob Blackmore
Added .gitignore file, with python and OS level relevant ignores
Existing molecules are now implemented with a dictionary lookup into a well-defined SingletSigmaMolecule data structure
Added structure for a test suite in /tests
Added structure for documentation in /docs with sphinx
Changelog standardised
Pre-commit hooks, and github actions to enforce a black format, and ruff linter
Moved to /src layout (as opposed to a 'flat' /. layout)
Added README.rst skeleton with basic instructions
Plotting 2D/3D rotational structure to a given ax
Added logger with function timer to see where code is using a lot of time

API redefined to consistency
examples folder moved from /example scripts -> /examples to maintain naming consistency
optimised many functions for performance.
hamiltonians -> operators module name
constants -> systems module name
Label states now split into many functions
Setup now with pyproject.toml