Changelog#
v0.1.0#
Starting from this version, TACE will no longer be compatible with subsequent versions. In order to adopt mainstream operator fusion libraries, we simultaneously introduce models based on both Cartesian and spherical representations, along with new foundation models.
v0.0.9#
Rewrote the logic of the linear layers in the convolution module to reduce memory usage.
Implemented an initial version of TACE with spherical basis.
Refactored parts of the code.
v0.0.8#
Add ResNet.
Add nonlinearity, NormGate, GatedGate.
Add interface to torchSim.
Substantially refactor the code by moving Cartesian tensor operations from tace to cartnn, removing unnecessary tace components.
Add fine-tuning functionality, introduce LoRA support, and add fine-tuning scripts and tutorials.
v0.0.7#
Fixed several bugs and added content related to the cartnn package. However, tace currently does not use cartnn.
From v0.0.1 to v0.0.7, we supported multiple paths for a single combination in the case of reducible Cartesian tensors, as well as several features related to reducible Cartesian tensors.
Starting from v0.0.8, we will remove support for reducible Cartesian tensors and will only support irreducible Cartesian tensor products and contractions.
v0.0.6#
Modify the multi-GPU parallel framework to support two modes for graph data — memory and LMDB (stored on disk) — to facilitate training on large-scale datasets.
Add experimental matrice tensor product, analytical tensor product, SO(2) tensor product.
v0.0.5#
No longer compatible with v0.0.1-v0.0.4.
Add support for multihead architecture for any rank.
v0.0.4#
Add LAMMPS-ML-IAP interface; included edge_forces, atomic_stresses, and atomic_virials.
v0.0.3#
Add long-range plugin LES.
Supported noncolinear magnetic moments embedding while predicting magnetic forces, merged various equivariants into universal equivariant embedding.
v0.0.2#
Add support for embedding invariants (e.g., charges, fidelities, spin).
Add external field and charge equilibration (QEq and uniform).
v0.0.1#
The earliest version supports the prediction of energy, forces, stress, dipole moments, and polarizability, and provides an interface with ASE.