v0.11.0-alpha

Pre-release of multi modal feature.

[0.11.0]

Added

• Build multi-fidelity model, SevenNet-MF, based on given modality in the yaml
• Modality support for sevenn_inference, sevenn_get_modal, and SevenNetCalculator
• [cli] sevenn_cp tool for checkpoint summary, input generation, multi-modal routines
• Modality append / assign using sevenn_cp
• Loss weighting for energy, force and stress for corresponding data label
• Ignore unlabelled data when calculating loss. (e.g. stress data for non-pbc structure)
• Dict style dataset input for multi-modal and data-weight
• (experimental) cuEquivariance support

Added (code)

• sevenn.train.modal_dataset SevenNetMultiModalDataset
• sevenn.scripts.backward_compatibility.py
• sevenn.checkpoint.py

Changed

• Sort instructions of tensor product in convolution (+ fix flipped w3j coeff of old model)
• Lazy initialization for IrrepsLinear and SelfConnection*
• Checkpoint things using sevenn/checkpoint.py
• e3nn >= 0.5.0, to ensure changed CG coeff later on
• pandas as dependency

Fixed

• More refactor for shift scale things + few bug fixes
• Correctly shuffle training set when distributed training is enabled

What's Changed

• sync main by @YutackPark in #147
• fix: d3 calc ._lib init by @YutackPark in #168
• Multimodal + cuEq + ... by @Jaesun0912 in #71
• docs: remove MF from main + update citation info by @YutackPark in #169

New Contributors

• @Jaesun0912 made their first contribution in #71

Full Changelog: v0.10.4...v0.11.0-alpha