TACE 0.2.0__tar.gz → 0.2.2__tar.gz

{tace-0.2.0 → tace-0.2.2}/PKG-INFO

@@ -1,12 +1,12 @@
 Metadata-Version: 2.4
 Name: TACE
-Version: 0.2.0
+Version: 0.2.2
 Summary: TACE - ST and ICT based equivariant atomistic model.
 Author-email: Zemin Xu <xv_chana@163.com>
 Project-URL: Homepage, https://github.com/xvzemin/tace
 Requires-Python: >=3.9
 License-File: LICENSE.md
-Requires-Dist: torch<=2.13,>=2.4
+Requires-Dist: torch>=2.4
 Requires-Dist: torch_geometric>=2.4
 Requires-Dist: lightning
 Requires-Dist: omegaconf
@@ -14,16 +14,27 @@ Requires-Dist: hydra-core>=1.3
 Requires-Dist: matscipy
 Requires-Dist: ase
 Requires-Dist: numpy
-Requires-Dist: e3nn
+Requires-Dist: e3nn>=0.4.4
 Requires-Dist: scipy
 Requires-Dist: configargparse
 Requires-Dist: pandas
+Requires-Dist: matplotlib
 Requires-Dist: lmdb
 Requires-Dist: huggingface_hub
+Provides-Extra: dev
+Requires-Dist: pytest; extra == "dev"
+Requires-Dist: ruff<0.17,>=0.16; extra == "dev"
 Provides-Extra: oeq
 Requires-Dist: openequivariance>=0.5.4; extra == "oeq"
+Provides-Extra: eqx
+Requires-Dist: ninja; extra == "eqx"
+Requires-Dist: filelock; extra == "eqx"
 Provides-Extra: torchsim
 Requires-Dist: torch-sim-atomistic>=0.6.1; extra == "torchsim"
+Provides-Extra: nvalchemi
+Requires-Dist: nvalchemi-toolkit>=0.1.0; extra == "nvalchemi"
+Requires-Dist: nvalchemi-toolkit-ops; extra == "nvalchemi"
+Provides-Extra: scf
 Provides-Extra: cueq12
 Requires-Dist: cuequivariance; extra == "cueq12"
 Requires-Dist: cuequivariance-torch; extra == "cueq12"

tace-0.2.2/README.md

@@ -0,0 +1,217 @@
+[![TACE](https://img.shields.io/pypi/v/tace?style=for-the-badge&label=TACE)](https://pypi.org/project/tace/)
+[![Docs](https://img.shields.io/readthedocs/tace?style=for-the-badge&label=docs)](https://tace.readthedocs.io/en/latest/)
+[![License](https://img.shields.io/badge/License-MIT-yellow.svg?style=for-the-badge)](https://opensource.org/licenses/MIT)
+<!-- [![Matbench Discovery](https://img.shields.io/badge/Matbench%20Discovery-SOTA-brightgreen?style=for-the-badge)](https://matbench-discovery.materialsproject.org/) -->
+
+# Tensor Atomic/Edge Cluster Expansion (TACE/TECE)
+
+TACE is designed with physical priors and strong inductive biases to enhance extrapolation capability. 
+It performs Atomic Cluster Expansion and Edge Cluster Expansion based on spherical tensors 
+or irreducible Cartesian tensors, with an optional attention architecture.
+
+## O(3) Cartesian Architecture
+
+<img src="fig/cartesian_arch.png" width="100%" align="center">
+
+```math
+(A\otimes_k^\delta B)_{\boldsymbol i\boldsymbol j}
+=\frac{1}{\sqrt{3^k}}\sum_{\boldsymbol a}
+A_{\boldsymbol i\boldsymbol a}B_{\boldsymbol a\boldsymbol j},
+\qquad l_3=l_1+l_2-2k,
+````
+
+```math
+(A\otimes_k^\epsilon B)_{\boldsymbol i w\boldsymbol j}
+=\frac{1}{\sqrt{2}}\frac{1}{\sqrt{3^k}}\sum_{\boldsymbol a,u,v}
+A_{\boldsymbol i u\boldsymbol a}\epsilon_{wuv}
+B_{\boldsymbol a v\boldsymbol j},
+\qquad l_3=l_1+l_2-2k-1.
+````
+
+## Time-reversal O(3) Spherical/O(2)/Magnetic Architecture
+
+The SO(2) implementation in TACE will be gradually replaced by an O(2) formulation 
+to ensure complete parity support for O(3). Backward compatibility will be maintained for the SO(2) implementation, 
+while backward compatibility for the O(2) implementation is not currently guaranteed.
+
+<img src="fig/o2.svg" width="100%" align="center">
+
+```math
+\left.(l,p,t)_{O(3)\times\mathbb Z_2^{\mathcal T}}
+\right\downarrow_{O(2)\times\mathbb Z_2^{\mathcal T}}
+=
+\underbrace{\bigl(0,p(-1)^l,t\bigr)}_{\text{1D},\,m=0}
+\oplus
+\underbrace{\bigoplus_{m=1}^{l}(m,0,t)}_{\text{2D},\,m>0}.
+````
+
+## Documentation
+
+[TACE DOCS](https://tace.readthedocs.io/en/latest/index.html)
+
+## Foundation Model
+
+[HUGGING FACE](https://huggingface.co/xvzemin/tace-foundations/tree/main)
+
+[FOUNDATION MODEL DOCS](https://tace.readthedocs.io/en/latest/guide/foundation.html)
+
+## Install, Train and Tutorial
+
+The docs contain a complete tutorial. 
+
+We also provide complete input files and example scripts for training, ASE,
+TorchSim, LAMMPS, and other workflows in the
+[TACE examples](https://github.com/xvzemin/tace/tree/main/example).
+
+```bash
+# Minimal install and training example
+git clone https://github.com/xvzemin/tace
+cd tace
+pip install . # or pip install tace
+cd example/train
+tace-train -cn tace.yaml
+```
+
+## Fine-tuning
+
+- ✅ Full-parameter.
+
+- ✅ Freeze-parameter.
+
+- ✅ LoRA.
+
+## Overview
+
+Currently, the officially supported properties include:
+
+- Energy
+- Forces (conservative | direct)
+- Hessian (conservative, predict only)
+- Stress (conservative | direct)
+- Virials (conservative | direct)
+- Charges (lagrangian or uniform_distribution)
+- Dipole moment (conservative | direct)
+- Polarization (conservative, multi-value for PBC systems)
+- Polarizability (conservative | direct)
+- Born effective charges (conservative, under electric field)
+- Atomic stresses (conservative, predict only)
+- Atomic virials (conservative, predict only)
+- Absolute final collinear magmoms
+- Collinear magnetic forces
+- Noncollinear magnetic forces
+
+## Plugins
+
+TACE currently supports the following plugin:
+
+- **mTACE**    (Magnetic, with and without Spin-Orbit Coupling)
+- **TACE-LES** (Latent Ewald Summation)
+- **TACE-QEq** (Lagrangian, under reconstruction)
+
+## Interfaces
+
+- ✅ Supports integration with [ASE Calculator](https://wiki.fysik.dtu.dk/ase/).
+
+- ✅ Supports integration with [LAMMPS-ML-IAP](https://github.com/lammps/lammps).
+
+- ✅ Supports integration with [TorchSim](https://torchsim.github.io/torch-sim/).
+
+- ✅ Supports integration with [NVIDIA NValCHEMI](https://github.com/NVIDIA/nvalchemi-toolkit).
+
+- ✅ Supports integration with [OpenMM-ML](https://github.com/openmm/openmm-ml) (OpenMM-ML -> ASE -> TACE).
+
+- ✅ Supports integration with [USPEX](https://uspex-team.org/)
+  (USPEX -> LAMMPS-ML-IAP -> TACE) (Python=3.9).
+
+## Contact
+
+For bugs or feature requests, please use the
+[TACE issue](https://github.com/xvzemin/tace/issues).
+
+<!-- For usage discussions, you can join the TACE community through QQ or Discord.
+
+<table>
+  <tr>
+    <th>QQ</th>
+    <th>Discord</th>
+  </tr>
+  <tr>
+    <td align="center">
+      <img src="fig/qq.jpg" alt="TACE QQ QR code" width="260">
+    </td>
+    <td align="center">
+      <img src="fig/discord.jpg" alt="TACE Discord QR code" width="260">
+    </td>
+  </tr>
+</table> -->
+
+## Citing
+
+If you use TACE, please cite our papers:
+
+```bibtex
+@misc{xu2026spectralspatialtensoratomiccluster,
+  title={Spectral/Spatial Tensor Atomic Cluster Expansion with Universal Embeddings in Cartesian Space}, 
+  author={Zemin Xu and Wenbo Xie and P. Hu},
+  year={2026},
+  eprint={2509.14961},
+  archivePrefix={arXiv},
+  primaryClass={stat.ML},
+  url={https://arxiv.org/abs/2509.14961}, 
+}
+
+@misc{xu2026edgeclusterexpansionradial,
+  title={Edge Cluster Expansion with Radial Rotary Attention for Interatomic Potentials}, 
+  author={Zemin Xu and Wenbo Xie and P. Hu},
+  year={2026},
+  eprint={2607.10664},
+  archivePrefix={arXiv},
+  primaryClass={stat.ML},
+  url={https://arxiv.org/abs/2607.10664}, 
+}
+```
+
+If you use Local O(2) Frame, please cite our papers: 
+
+```bibtex
+@misc{xu2026lookingglassefficientparitycompletelearning,
+  title={Through the Looking-Glass: Efficient Parity-Complete Learning via Local $O(2)$ Frames}, 
+  author={Zemin Xu and Wenbo Xie},
+  year={2026},
+  eprint={2608.16592},
+  archivePrefix={arXiv},
+  primaryClass={physics.chem-ph},
+  url={https://arxiv.org/abs/2608.16592}, 
+}
+```
+
+If you use cartnn, Cartesian-3j, cMACE, cNequIP, cAllegro, please cite our papers:
+
+```bibtex
+@inproceedings{xu2026a,
+  title={A Cartesian-3j Framework for Machine Learning Interatomic Potentials},
+  author={Zemin Xu and Chenyu Wu and Wenbo Xie and Peijun Hu},
+  booktitle={Forty-third International Conference on Machine Learning},
+  year={2026},
+  url={https://openreview.net/forum?id=9ZWK6gneWq}
+}
+```
+
+## Development
+
+Install the development tools and run the same formatting and lint checks used by
+pre-commit:
+
+```bash
+pip install -e ".[dev]"
+ruff check --fix tace
+ruff format tace
+ruff check tace
+ruff format --check tace
+```
+
+## License
+
+The TACE code is published and distributed under the MIT License.
+EquivariantX (`eqx`) is licensed separately under
+[Creative Commons Attribution 4.0 International (CC BY 4.0)](eqx/LICENSE.md).

{tace-0.2.0 → tace-0.2.2}/TACE.egg-info/PKG-INFO

@@ -1,12 +1,12 @@
 Metadata-Version: 2.4
 Name: TACE
-Version: 0.2.0
+Version: 0.2.2
 Summary: TACE - ST and ICT based equivariant atomistic model.
 Author-email: Zemin Xu <xv_chana@163.com>
 Project-URL: Homepage, https://github.com/xvzemin/tace
 Requires-Python: >=3.9
 License-File: LICENSE.md
-Requires-Dist: torch<=2.13,>=2.4
+Requires-Dist: torch>=2.4
 Requires-Dist: torch_geometric>=2.4
 Requires-Dist: lightning
 Requires-Dist: omegaconf
@@ -14,16 +14,27 @@ Requires-Dist: hydra-core>=1.3
 Requires-Dist: matscipy
 Requires-Dist: ase
 Requires-Dist: numpy
-Requires-Dist: e3nn
+Requires-Dist: e3nn>=0.4.4
 Requires-Dist: scipy
 Requires-Dist: configargparse
 Requires-Dist: pandas
+Requires-Dist: matplotlib
 Requires-Dist: lmdb
 Requires-Dist: huggingface_hub
+Provides-Extra: dev
+Requires-Dist: pytest; extra == "dev"
+Requires-Dist: ruff<0.17,>=0.16; extra == "dev"
 Provides-Extra: oeq
 Requires-Dist: openequivariance>=0.5.4; extra == "oeq"
+Provides-Extra: eqx
+Requires-Dist: ninja; extra == "eqx"
+Requires-Dist: filelock; extra == "eqx"
 Provides-Extra: torchsim
 Requires-Dist: torch-sim-atomistic>=0.6.1; extra == "torchsim"
+Provides-Extra: nvalchemi
+Requires-Dist: nvalchemi-toolkit>=0.1.0; extra == "nvalchemi"
+Requires-Dist: nvalchemi-toolkit-ops; extra == "nvalchemi"
+Provides-Extra: scf
 Provides-Extra: cueq12
 Requires-Dist: cuequivariance; extra == "cueq12"
 Requires-Dist: cuequivariance-torch; extra == "cueq12"

tace-0.2.2/TACE.egg-info/SOURCES.txt

@@ -0,0 +1,308 @@
+LICENSE.md
+README.md
+pyproject.toml
+TACE.egg-info/PKG-INFO
+TACE.egg-info/SOURCES.txt
+TACE.egg-info/dependency_links.txt
+TACE.egg-info/entry_points.txt
+TACE.egg-info/requires.txt
+TACE.egg-info/top_level.txt
+eqx/LICENSE.md
+eqx/README.md
+eqx/__init__.py
+eqx/_layout.py
+eqx/utils.py
+eqx/ace/__init__.py
+eqx/ace/contraction.py
+eqx/ace/cuda.py
+eqx/ace/tace.py
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+tace/foundations/download_link.py
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+tace/models/scf/longrange/NOTICE.md
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+tace/utils/hydra_resolver.py
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+tace/utils/metrics_bake.py
+tace/utils/spectra.py
+tace/utils/strategy.py
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+tace/utils/utils.py
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+tace/utils/loss/common.py
+tace/utils/loss/dens.py
+tace/utils/loss/huber_fn.py
+tace/utils/loss/l2mae_fn.py
+tace/utils/loss/mae_fn.py
+tace/utils/loss/mse_fn.py
+tace/utils/loss/normal.py
+tace/utils/loss/registry.py
+tace/utils/loss/special_fn.py
+tace/utils/loss/uncertainty.py
+tace/utils/lr_scheduler/__init__.py
+tace/utils/lr_scheduler/warmup.py
+tace/utils/lr_scheduler/wsd.py
+tace/utils/optimizer/__init__.py
+tace/utils/optimizer/hybrid_muon.py
+tace/utils/optimizer/soap.py
+tests/test_cartesian.py
+tests/test_compile.py
+tests/test_eqt.py
+tests/test_eqx_integration.py
+tests/test_les.py
+tests/test_local_o2.py
+tests/test_loss.py
+tests/test_magnetic_optimizer.py
+tests/test_product.py
+tests/test_radial.py
+tests/test_scf.py
+tests/test_statistics.py
+tests/test_time_reversal.py
+tests/test_torchsim.py
+tests/test_wigner6j.py

{tace-0.2.0 → tace-0.2.2}/TACE.egg-info/entry_points.txt

@@ -2,12 +2,14 @@
 tace-average = tace.scripts.average:main
 tace-clean = tace.scripts.clean:main
 tace-compile = tace.scripts.export_eval:main
-tace-convert = tace.scripts.convert:main
+tace-convert-cgtp = tace.scripts.convert_cgtp:main
+tace-convert-lora = tace.scripts.convert_lora:main
 tace-eval = tace.scripts.eval:main
 tace-export-eval = tace.scripts.export_eval:main
 tace-export-lammps = tace.scripts.export_lammps:main
 tace-export-train = tace.scripts.export_train:main
 tace-finetune = tace.scripts.finetune:main
+tace-plot-diatom = tace.scripts.plot_diatom:main
 tace-split = tace.scripts.split:main
 tace-train = tace.scripts.train:main
 tace-update = tace.scripts.update:main

{tace-0.2.0 → tace-0.2.2}/TACE.egg-info/requires.txt

@@ -1,4 +1,4 @@
-torch<=2.13,>=2.4
+torch>=2.4
 torch_geometric>=2.4
 lightning
 omegaconf
@@ -6,10 +6,11 @@ hydra-core>=1.3
 matscipy
 ase
 numpy
-e3nn
+e3nn>=0.4.4
 scipy
 configargparse
 pandas
+matplotlib
 lmdb
 huggingface_hub
 
@@ -26,6 +27,14 @@ cuequivariance-ops-torch-cu13
 [d3]
 torch_dftd
 
+[dev]
+pytest
+ruff<0.17,>=0.16
+
+[eqx]
+ninja
+filelock
+
 [lammps12]
 cython
 cupy-cuda12x
@@ -39,6 +48,10 @@ ase
 matscipy
 vesin
 
+[nvalchemi]
+nvalchemi-toolkit>=0.1.0
+nvalchemi-toolkit-ops
+
 [oeq]
 openequivariance>=0.5.4
 
@@ -47,5 +60,7 @@ openmm
 openmm-ml
 openmmtorch
 
+[scf]
+
 [torchsim]
 torch-sim-atomistic>=0.6.1

{tace-0.2.0 → tace-0.2.2}/TACE.egg-info/top_level.txt

@@ -1 +1,2 @@
+eqx
 tace