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.

unreleased

Added

Changed

Removed

0.2.0

Added

• Extended documentation to include a Code Reference section and much more comprehensive documentation of the main objects.
• GitHub Actions for code quality:
• black
• isort
• flake8 (on selected files; adding this functionality file by file due to the size of formatting problems in current repo)
• mdl (markdownlint)
• Run all tests on each code push
• Extensive documentation of the code
• Tutorial for new users of the package
• CONTRIBUTING.md to guide new users on how to make contributions to the aimsprop package
• mkdocs to build website from documentation
• Geometry operation tests (compute_bond, compute_angle, compute_torsion, compute_oop, compute_transfer_cood)

Changed

• Formatted all code with black and isort

Removed

• pyaims parser that Monika claimed was no longer needed

0.1.0 - 2021-03-05

Added

• Added basic code tests to help assess that python2->3 transition worked without impacting functionality
• Packaged application using flit

Changed

• Updated code from python2 -> python3