v0.2.2

Important Notes

v0.2.2 has a breaking change in model initialization from scratch i.e. chgnet = CHGNet(), to address #79.
The developer team is running another round of pretraining and the updated weights will be released in the next release.

For now, chgnet = CHGNet.load() loads same pretrained model as previous releases.
If user wants to load their own fine-tuned weights trained from previous releases, please do
chgnet = CHGNet.from_file("your_weights_path", mlp_out_bias=True)

What's Changed

• Run cibuildwheel on Apple silicon to publish pre-compiled macOS ARM binaries by @janosh in #78
• always report cov by @lbluque in #77
• 1.Dropped torch.det for MPS compatibility 2.better testing for rotation/supercell invariance by @BowenD-UCB in 4cee9e6
• Added function to output site energies by @BowenD-UCB in 77845dc
• Added examples for parsing DFT by @BowenD-UCB in 2ebc57f
• Fixed bug in #79, while not breaking loading pretrained weights by @BowenD-UCB in 1a558ea
• CHGNet now supports Apple MPS:tada:, pytorch-MPS has been tested with torch-2.0.1 by @BowenD-UCB in 516c422
• added num_isolated_atoms property by @BowenD-UCB in 20ebc58
• allow specifying decay fraction in CosineAnnealing LR scheduler by @BowenD-UCB in dbb0305
• Moved all torch.int64 to torch.int32 for MPS support by @BowenD-UCB in 828478a
• added notes to avoid Colab bug by @BowenD-UCB in a760ec8
• added installation from source by @BowenD-UCB in 030d897
• removed print message by @BowenD-UCB in 38a5cc4
• minor fix by @BowenD-UCB in 465f833
• fixed test by @BowenD-UCB in d5ba24b
• loosen numerical tolerance by @BowenD-UCB in b59d301
• added gMLP_norm option if gMLP is used at read_out by @BowenD-UCB in 195d48c

Full Changelog: v0.2.1...v0.2.2