AIMSim v1.1.0

This release of AIMSim contains a number of QOL updates for the repository, some minor bug fixes and updates in the core functionality, and a complete overhaul of the GUI and accompanying tutorial notebook.

Changelog

• move doc generation to separate branch by @JacksonBurns in #221
• add explicit CI for python versions by @JacksonBurns in #222
• use lru_cache for speedup and compatibility by @JacksonBurns in #223
• Figures not displaying correctly fix by @JacksonBurns in #225
• Add file browser using filedialog by @JacksonBurns in #226
• GUI Upgrade by @JacksonBurns in #229
• Update tutorial notebook to reflect new GUI design by @JacksonBurns in #231

Full Changelog: v1.0.3...v1.1.0

AIMSim v1.0.3

Bug fixes and more examples added.

What's Changed

• Add conda env file for macOS by @himaghna in #210
• Change default cluster colors from cmap to hex by @himaghna in #211
• Fix error thrown if no params passed for lower dimensional embedding by @himaghna in #212
• Update tasks with docstring by @himaghna in #213
• Update references from AIMSim to aimsim for imports by @himaghna in #214
• Add new tutorial on using Tasks in Python by @himaghna in #215
• Add example by @himaghna in #216
• Add example by @himaghna in #217
• Update max specification config by @himaghna in #218

Full Changelog: v1.0.2...v1.0.3

AIMSim v1.0.2

This minor update contains a bug fix for smiles imports, as well as changes capitalization of the Python package to conform with PEP8 standards.

What's Changed

• Fix bug init form excel throws error if no smiles by @himaghna in #208
• Rename AIMSim to aimsim on PyPI to Simplify imports and Conform with PEP8 by @JacksonBurns in #209

Full Changelog: v1.0.1...v1.0.2

AIMSim v1.0.1

This minor version includes understandably minor tweaks, namely changing to ordering of the UI elements so they fit regardless of operating system and making fonts more readable.

What's Changed

• Change plotting fontsizes by @himaghna in #203
• Update gitignore by @himaghna in #204
• Update docstring by @himaghna in #205
• Fix overlapping GUI elements on Mac while maintaining Windows Functionality by @JacksonBurns in #207

Full Changelog: v1.0.0...v1.0.1

AIMSim v1.0.0

This is the initial stable release of AIMSim to coincide with submission.

What's Changed

• Update documentation by @himaghna in #189
• PEP8 compliance by @himaghna in #191
• PEP8 formatting changes by @himaghna in #192
• Update documentation by @himaghna in #193
• Change docstring for MoleculeSet class by @himaghna in #194
• Change docstring for MoleculeSet class by @himaghna in #195
• Change docstring for MoleculeSet class by @himaghna in #196
• Solve empty handles passed for legends by @himaghna in #198
• Add interactive scatter plots for scatter plots by @himaghna in #200
• Reformat spaces by @himaghna in #202

Full Changelog: v1.0.0-rc.3...v1.0.0

AIMSim v1.0.0-rc.3

This release includes a bugfix in the error-prevention of descriptor, as well as substantial speedup improvements (as discussed in #188). Still in pre-release, which will be changed to full release along with the manuscript.

What's Changed

• Reducing Execution Time by @JacksonBurns in #188

Full Changelog: v1.0.0-rc.2...v1.0.0-rc.3

AIMSim v1.0.0-rc.2

Follow up to release candidate 1 including additional testing and some new dimensionality reduction algorithms.

What's Changed

• Add new dimensionality reduction methods by @himaghna in #187
• Add additional tests for experimental descriptors (test coverage now 90%) by @JacksonBurns in e7643fc

Full Changelog: v1.0.0-rc.1...v1.0.0-rc.2

AIMSim v1.0.0-rc.1

This is the initial release (release candidate 1) coinciding with submission for review on the corresponding manuscript.