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.

0.0.4 (2024-06-06)

Added

• logging via a rotating file handler

Fixed

• fixed bug where the legend wasn’t rendered

• fixed bug in FancyPlots when incrementing number of pathways after defining the number of steps (see commit c188153d)

0.0.3 (2024-06-03)

Added

• ccu.fancyplots.validation: classes and functions for validating user input

• tooltip.Tooltip: a robust tooltip class

• gui.root.Windows: TypedDict containing all FancyPlots subwindows

• gui.root.Sections: TypedDict containing the immediate subframes of a FancyPlots appliction

• ccu.fancyplots.data: data models for importing/exporting FancyPlots data

  • ccu.fancyplots.data.FancyCache: simplified interface for importing data into and exporting data from FancyPlots

• ccu.fancyplots.gui.annotation: GUI elements for the annotation section

• ccu.fancyplots.gui.energy: GUI elements for the free energy declaration window

• ccu.fancyplots.gui.formatting: GUI elements for the formatting parameters section

• ccu.fancyplots.gui.frames: custom GUI elements with built-in validation and custom event generation (<<Validation>>)

• ccu.fancyplots.gui.instructions: GUI elements for displaying instructions

• ccu.fancyplots.gui.mechanism: GUI elements for defining reaction mechanisms

• ccu.fancyplots.gui.palette: GUI elements for displaying the matplotlib colour palette

• ccu.fancyplots.styles: custom Tkinter styles for themed widgets

• ccu.fancyplots.gui.utils.open_image(): open Tkinter-compatible image

• ccu.fancyplots.gui.utils.print_easter_egg(): print Easter egg

• ccu.fancyplots.validation: lightweight, Pydantic-like validation from type-hints

• ccu adsorption place-adsorbate: --list CLI option

• ccu.thermo.chempot.ChemPotDatabase: database of chemical potential parametrization data

• ccu.thermo.chempot.ChemPotCalculator: class encapsulating chemical potential calculation logic

• logging and terminal printing control for all CLI commands via ccu --log-level, ccu-thermo-gibbs --log-file, ccu --verbose, and ccu --quiet CLI options that can be passed alongside any subcommand options

• ccu.cli.utils: utilities for CLI commands

Changed

• FancyPlots re-written with ttk

• root.FancyPlotsGUI replaces Root

• root.FancyPlotsGUI refactored to encompass all GUI elements as children

• redefined as ttk.LabelFrame or tkinter.Frame subclasses

  • ccu.fancyplots.gui.annotation.AnnotationSection

  • ccu.fancyplots.gui.footer.FooterSection

• redefined as tk.Toplevel subclasses

  • ccu.fancyplots.gui.energy.EnergyWindow

  • ccu.fancyplots.gui.fed.FreeEnergyDiagram

• ccu.fancyplots.gui.menu.make_textmenu() renamed to ccu.fancyplots.gui.menu.create_edit_menu()

• ccu.fancyplots.gui.menu.show_textmenu() renamed to ccu.fancyplots.gui.menu.show_edit_menu() and re-written as factory

• ccu.fancyplots.gui.fancyplots renamed to ccu.fancyplots.gui.plotting

  • functions no longer depend on global variables

  • main function (init) renamed to ccu.fancyplots.gui.plotting.generate_figure()

• ccu.fancyplots.gui.utils.mouse_coordinates moved to instance method ccu.fancyplots.gui.fed.FreeEnergyDiagram.mouse_coordinates()

• ccu thermo chempot-calculator refactored and renamed to ccu thermo chempot; parametrized data moved to resource; CLI options added for molecule, temperature and pressure

Removed

• tooltip.ToolTip: use tooltip.Tooltip

• ccu.fancyplots.gui.defaults: use ccu.fancyplots.data instead

• ccu.fancyplots.gui.utils

  • .add_path

  • .add_text_converter

  • .convert_path_to_list

  • .get_path

  • .obtain_boxsizes

• ccu-thermo-gibbs --verbose and ccu-bader-sum --verbose (use ccu --verbose instead; e.g., ccu --verbose thermo gibbs)

• Reordering steps in FancyPlots is temporarily removed until further notice

0.0.2 (2024-05-23)

Added

• Changelog descriptions for release 0.0.1.

• ccu structure permute: create permutations of atoms within a structure

• ccu fed: a GUI utility for creating free energy diagrams

• ccu adsorption place-adsorbate now includes additional intermediates

• ccu bader: CLI utility for Bader charge analysis

• ccu.hubbard: calculation of Hubbard U parameter by the linear response method of M. Cococcioni and S. de Gironcoli, Phys. Rev. B 71, 035105 (2005).

• ccu.relaxation: standard function for running DFT calculation with ASE

• ccu.thermo: CLI utility and Python API for thermochemistry

Changed

• Format changelog in Keep a Changelog style.

• Testing with Tox to Nox

• Drop pylint for Ruff + Mypy

• sitefinder.MOFSiteFinder no longer includes between-linker sites by default, pass between_linkers=True to obtain previous behaviour

0.0.1 (2023-06-22)

Added

• First release on PyPI.

• Created ccu.adsorption and ccu.structure subpackages and unit tests