v0.5.3

What's Changed

• simplify examples by @jcwang587 in #125
• Add a local ty pre-commit hook to run static checks by @jcwang587 in #126
• Add ruff’s isort rules by @jcwang587 in #127
• Update example links in the Examples documentation by @jcwang587 in #128
• Replace manual cache with pip cache by @jcwang587 in #130
• Update DOI links in README and documentation by @jcwang587 in #142

Full Changelog: v0.5.2...v0.5.3

v0.5.2

• Reset verbosity level by @jcwang587 in #110
• Add a pre-commit hook for pyproject formatting by @jcwang587 in #111
• Add a pre-commit hook for yaml formatting by @jcwang587 in #112
• Correct documentation math expressions formatting by @jcwang587 in #113
• Add docstrings by @coderabbitai[bot] in #115
• Simplify super() calls by @jcwang587 in #117
• Add support returning plot axes by @jcwang587 in #119
• Correct import statements in example notebooks and documentation by @tlp-tau in #121

New Contributors

• @coderabbitai[bot] made their first contribution in #115
• @tlp-tau made their first contribution in #121

Full Changelog: v0.5.1...v0.5.2

v0.5.1

• Add function for generating convergence plots by @jcwang587 in #104
• Apply np.mean() for MAE, MSE, and RMSE computations by @jcwang587 in #106
• Add an optional parameter to scale metric values by @jcwang587 in #107

Full Changelog: v0.5.0...v0.5.1

v0.5.0

• pre-commit autoupdate by @pre-commit-ci[bot] in #92
• Add new scatter plot visualization by @jcwang587 in #93
• Plotting functions return the plot objects by @jcwang587 in #98
• Improve variable naming for axis limits by @jcwang587 in #99

New Contributors

• @pre-commit-ci[bot] made their first contribution in #92

Full Changelog: v0.4.8...v0.5.0

v0.4.8

• Update GitHub Actions workflow to install the latest version of uv by @jcwang587 in #86
• Customizable units and improved formatting for hexbin plot by @jcwang587 in #87

Full Changelog: v0.4.7...v0.4.8

v0.4.7

• Enhance the pooling operation to use stacking instead of concatenation by @jcwang587 in #78
• Add seed_everything function by @jcwang587 in #79
• Generate a changelog by @jcwang587 in #80
• Update the model-viewer library by @jcwang587 in #81
• Add hexbin plot function and remove pymatviz from the required dependencies by @jcwang587 in #85

Full Changelog: v0.4.6...v0.4.7

v0.4.6

• Fix an error when generating the parity plot for a specific range by @jcwang587 in #65
• Improve the CIFData caching mechanism by @jcwang587 in #76

Full Changelog: v0.4.5...v0.4.6

v0.4.5

• Add a new section for training options in the documentation by @jcwang587 in #46
• Info displayed with logging by @jcwang587 in #47
• Add flexible size of caching for DataLoader by @jcwang587 in #52
• Simplify dataset splitting process for training, validation, and testing by @jcwang587 in #54
• Enhance neighbor list loading with Cythonized get_neighbor_list by @jcwang587 in #60
• Change the output format of parity plots from SVG to PNG by @jcwang587 in #63

Full Changelog: v0.4.4...v0.4.5

v0.4.4

• Enhance model inference efficiency by adopting torch.inference_mode by @jcwang587 in #38
• Add option to force training set inclusion while not preserving the train:valid:test ratio by @jcwang587 in #39
• Add print_checkpoint_info by @jcwang587 in #40
• Set shuffle=False for validation and test set by @jcwang587 in #42
• Remove scikit-learn dependency by @jcwang587 in #44
• Switch the build system from poetry to uv for package building and publishing by @jcwang587 in #45

Full Changelog: v0.4.3...v0.4.4

v0.4.3

• Fix an error when inputting dataset without a split ratio by @jcwang587 in #36

Full Changelog: v0.4.2...v0.4.3