TACE 0.0.6__tar.gz

tace-0.0.6/LICENSE.md

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+MIT License
+
+Copyright (c) [2025] [Zemin Xu]
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

tace-0.0.6/PKG-INFO

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+Metadata-Version: 2.4
+Name: TACE
+Version: 0.0.6
+Summary: TACE - Cartesian Tensor based E(3) equivariant interatomic potentials.
+Author-email: Zemin Xu <xvzemin@smail.nju.edu.cn>
+Project-URL: Homepage, https://github.com/xvzemin/tace
+Requires-Python: >=3.10
+License-File: LICENSE.md
+Requires-Dist: torch<2.10
+Requires-Dist: lightning
+Requires-Dist: omegaconf
+Requires-Dist: hydra-core>=1.3
+Requires-Dist: matscipy
+Requires-Dist: ase
+Requires-Dist: numpy
+Requires-Dist: e3nn
+Requires-Dist: wandb
+Requires-Dist: torch_geometric
+Requires-Dist: scipy
+Requires-Dist: configargparse
+Requires-Dist: lmdb
+Requires-Dist: pandas
+Provides-Extra: lammps
+Requires-Dist: cython; extra == "lammps"
+Requires-Dist: cupy-cuda12x; extra == "lammps"
+Provides-Extra: dev
+Requires-Dist: sphinx; extra == "dev"
+Requires-Dist: myst-parser; extra == "dev"
+Requires-Dist: sphinx-copybutton; extra == "dev"
+Requires-Dist: pydata-sphinx-theme; extra == "dev"
+Requires-Dist: black; extra == "dev"
+Requires-Dist: isort; extra == "dev"
+Requires-Dist: pre-commit; extra == "dev"
+Requires-Dist: MDAnalysis; extra == "dev"
+Requires-Dist: tidynamics; extra == "dev"
+Requires-Dist: mdtraj; extra == "dev"
+Requires-Dist: scikit-learn; extra == "dev"
+Requires-Dist: umap-learn; extra == "dev"
+Requires-Dist: cotengra; extra == "dev"
+Requires-Dist: optuna; extra == "dev"
+Requires-Dist: cmaes; extra == "dev"
+Requires-Dist: nevergrad; extra == "dev"
+Requires-Dist: configargparse; extra == "dev"
+Requires-Dist: ase_db_backends; extra == "dev"
+Requires-Dist: tomli; extra == "dev"
+Requires-Dist: matcalc; extra == "dev"
+Requires-Dist: pandas; extra == "dev"
+Requires-Dist: matminer; extra == "dev"
+Requires-Dist: vtk; extra == "dev"
+Requires-Dist: pymatgen; extra == "dev"
+Requires-Dist: pymatviz==0.15.1; extra == "dev"
+Dynamic: license-file

tace-0.0.6/README.rst

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+Tensor Atomic Cluster Expansion
+===============================
+.. = - ~ ^ "
+
+.. image:: arch.png
+   :width: 100%
+   :align: center
+
+Docs
+----
+
+https://tace.readthedocs.io/en/latest/index.html
+
+Overview
+--------
+
+TACE is a Cartesian-based machine learning model designed to predict both scalar and tensorial properties.
+
+In principle, the framework supports any tensorial properties (either direct or conservative) determined by the underlying atomic structure. 
+Currently, the officially supported properties include:
+
+- Energy
+- Forces (conservative | direct) *(Direct pretrained follow conservative finetuning not test by us)*
+- Hessians (conservative, predict only)
+- Stress (conservative | direct)
+- Virials (conservative | direct)
+- Charges (Qeq or uniform)
+- Dipole moment (conservative | direct)
+- Polarization (conservative, multi-value for PBC systems)
+- Polarizability (conservative | direct)
+- Born effective charges (conservative, under electric field or LES)  *(LES not tested by us)*
+- Magnetic forces 0 (collinear, rank-0)
+- Magnetic forces 1 (non-collinear, rank-1)
+- Atomic stresses (conservative, predict only)
+- Atomic virials (conservative, predict only)
+- Magnetization (conservative) *(not tested by us)*
+- Magnetic susceptibility (conservative) *(not tested by us)*
+- Elastic constant (coming soon)
+- Nuclear chemical shift (coming soon)
+- Nuclear shielding (coming soon)
+
+
+For embedding property, we support:
+
+invariant quantities:
+
+- Charges
+- Total charge
+- Spin multiplicity
+- Level (different computational levels)
+- Magmoms 0 (collinear, rank-0)
+- Electron temperature *(not tested by us)*
+
+equivariant quantities:
+
+- electric field
+- magnetic field *(not tested by us)*
+- Magmoms_1 (non-collinear, rank-1)
+
+
+Plugins
+-------
+
+TACE currently supports the following plugin:
+
+- **LES** (Latent Ewald Summation)
+
+
+Interfaces
+----------
+
+- ✅ Supports integration with **LAMMPS** (`LAMMPS-MLIAP`).
+
+- ✅ Supports integration with **ASE Calculator** (`ase.Calculator`).
+
+
+Citing
+------
+
+If you use TACE, please cite our papers:
+
+.. code-block:: bibtex
+
+   @misc{TACE,
+         title={TACE: A unified Irreducible Cartesian Tensor Framework for Atomistic Machine Learning}, 
+         author={Zemin Xu and Wenbo Xie and Daiqian Xie and P. Hu},
+         year={2025},
+         eprint={2509.14961},
+         archivePrefix={arXiv},
+         primaryClass={stat.ML},
+         url={https://arxiv.org/abs/2509.14961}, 
+   }
+
+Contact
+-------
+
+If you have any problems, suggestions or cooperations, please contact us through xvzemin@smail.nju.edu.cn
+
+For bugs or feature requests, please use https://github.com/xvzemin/tace/issues.
+
+License
+-------
+
+The TACE code is published and distributed under the MIT License.
+

tace-0.0.6/TACE.egg-info/PKG-INFO

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+Metadata-Version: 2.4
+Name: TACE
+Version: 0.0.6
+Summary: TACE - Cartesian Tensor based E(3) equivariant interatomic potentials.
+Author-email: Zemin Xu <xvzemin@smail.nju.edu.cn>
+Project-URL: Homepage, https://github.com/xvzemin/tace
+Requires-Python: >=3.10
+License-File: LICENSE.md
+Requires-Dist: torch<2.10
+Requires-Dist: lightning
+Requires-Dist: omegaconf
+Requires-Dist: hydra-core>=1.3
+Requires-Dist: matscipy
+Requires-Dist: ase
+Requires-Dist: numpy
+Requires-Dist: e3nn
+Requires-Dist: wandb
+Requires-Dist: torch_geometric
+Requires-Dist: scipy
+Requires-Dist: configargparse
+Requires-Dist: lmdb
+Requires-Dist: pandas
+Provides-Extra: lammps
+Requires-Dist: cython; extra == "lammps"
+Requires-Dist: cupy-cuda12x; extra == "lammps"
+Provides-Extra: dev
+Requires-Dist: sphinx; extra == "dev"
+Requires-Dist: myst-parser; extra == "dev"
+Requires-Dist: sphinx-copybutton; extra == "dev"
+Requires-Dist: pydata-sphinx-theme; extra == "dev"
+Requires-Dist: black; extra == "dev"
+Requires-Dist: isort; extra == "dev"
+Requires-Dist: pre-commit; extra == "dev"
+Requires-Dist: MDAnalysis; extra == "dev"
+Requires-Dist: tidynamics; extra == "dev"
+Requires-Dist: mdtraj; extra == "dev"
+Requires-Dist: scikit-learn; extra == "dev"
+Requires-Dist: umap-learn; extra == "dev"
+Requires-Dist: cotengra; extra == "dev"
+Requires-Dist: optuna; extra == "dev"
+Requires-Dist: cmaes; extra == "dev"
+Requires-Dist: nevergrad; extra == "dev"
+Requires-Dist: configargparse; extra == "dev"
+Requires-Dist: ase_db_backends; extra == "dev"
+Requires-Dist: tomli; extra == "dev"
+Requires-Dist: matcalc; extra == "dev"
+Requires-Dist: pandas; extra == "dev"
+Requires-Dist: matminer; extra == "dev"
+Requires-Dist: vtk; extra == "dev"
+Requires-Dist: pymatgen; extra == "dev"
+Requires-Dist: pymatviz==0.15.1; extra == "dev"
+Dynamic: license-file

tace-0.0.6/TACE.egg-info/SOURCES.txt

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+LICENSE.md
+README.rst
+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
+tace/__init__.py
+tace/dataset/__init__.py
+tace/dataset/dataloader.py
+tace/dataset/datamodule.py
+tace/dataset/element.py
+tace/dataset/graph.py
+tace/dataset/neighbour_list.py
+tace/dataset/read.py
+tace/dataset/split.py
+tace/dataset/statistics.py
+tace/dataset/utils.py
+tace/interface/__init__.py
+tace/interface/ase/__init__.py
+tace/interface/ase/calculator.py
+tace/interface/lammps/__init__.py
+tace/interface/lammps/mliap.py
+tace/lightning/__init__.py
+tace/lightning/lit_model.py
+tace/lightning/select_model.py
+tace/lightning/trainer.py
+tace/models/__init__.py
+tace/models/act.py
+tace/models/angular.py
+tace/models/base.py
+tace/models/ctr.py
+tace/models/embedding.py
+tace/models/gate.py
+tace/models/ictd.py
+tace/models/inter.py
+tace/models/layers.py
+tace/models/linear.py
+tace/models/mlp.py
+tace/models/paths.py
+tace/models/prod.py
+tace/models/quantity.py
+tace/models/radial.py
+tace/models/readout.py
+tace/models/representation.py
+tace/models/rotate.py
+tace/models/so2_ctr.py
+tace/models/tace.py
+tace/models/test.py
+tace/models/utils.py
+tace/models/wrapper.py
+tace/models/kernel/__init__.py
+tace/models/kernel/analytical.py
+tace/models/kernel/broadcast.py
+tace/models/kernel/einsum.py
+tace/models/kernel/matrix.py
+tace/models/kernel/triton.py
+tace/scripts/__init__.py
+tace/scripts/clean.py
+tace/scripts/convert.py
+tace/scripts/eval.py
+tace/scripts/export.py
+tace/scripts/graph.py
+tace/scripts/split.py
+tace/scripts/train.py
+tace/utils/__init__.py
+tace/utils/_global.py
+tace/utils/callbacks.py
+tace/utils/cfg.py
+tace/utils/ema.py
+tace/utils/env.py
+tace/utils/hydra_resolver.py
+tace/utils/logger.py
+tace/utils/lr_scheduler.py
+tace/utils/metrics.py
+tace/utils/spectra.py
+tace/utils/strategy.py
+tace/utils/torch_scatter.py
+tace/utils/units.py
+tace/utils/utils.py
+tace/utils/loss/__init__.py
+tace/utils/loss/fn.py
+tace/utils/loss/legacy.py
+tace/utils/loss/normal.py
+tace/utils/loss/uncertainty.py

tace-0.0.6/TACE.egg-info/dependency_links.txt

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+

tace-0.0.6/TACE.egg-info/entry_points.txt

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+[console_scripts]
+tace-clean = tace.scripts.clean:main
+tace-convert = tace.scripts.convert:main
+tace-eval = tace.scripts.eval:main
+tace-export = tace.scripts.export:main
+tace-graph = tace.scripts.xyz2lmdb:main
+tace-split = tace.scripts.split:main
+tace-train = tace.scripts.train:main
+tace-utils = tace.scripts.utils:main

tace-0.0.6/TACE.egg-info/requires.txt

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+torch<2.10
+lightning
+omegaconf
+hydra-core>=1.3
+matscipy
+ase
+numpy
+e3nn
+wandb
+torch_geometric
+scipy
+configargparse
+lmdb
+pandas
+
+[dev]
+sphinx
+myst-parser
+sphinx-copybutton
+pydata-sphinx-theme
+black
+isort
+pre-commit
+MDAnalysis
+tidynamics
+mdtraj
+scikit-learn
+umap-learn
+cotengra
+optuna
+cmaes
+nevergrad
+configargparse
+ase_db_backends
+tomli
+matcalc
+pandas
+matminer
+vtk
+pymatgen
+pymatviz==0.15.1
+
+[lammps]
+cython
+cupy-cuda12x

tace-0.0.6/TACE.egg-info/top_level.txt

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+tace

tace-0.0.6/pyproject.toml

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+[build-system]
+requires = ["setuptools>=61.0", "wheel"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "TACE"
+version = "0.0.6"
+description = "TACE - Cartesian Tensor based E(3) equivariant interatomic potentials."
+authors = [{ name = "Zemin Xu", email = "xvzemin@smail.nju.edu.cn" }]
+
+requires-python = ">=3.10"
+dependencies = [
+    "torch<2.10",
+    "lightning",
+    "omegaconf",
+    "hydra-core>=1.3",
+    "matscipy",
+    "ase",
+    "numpy",
+    "e3nn",
+    "wandb",
+    "torch_geometric",
+    "scipy",
+    "configargparse",
+    "lmdb",
+    "pandas",
+]
+
+[project.optional-dependencies]
+
+lammps = [
+    "cython",
+    "cupy-cuda12x",
+]
+
+dev = [
+    "sphinx",
+    "myst-parser",
+    "sphinx-copybutton",
+    "pydata-sphinx-theme", 
+    "black",
+    "isort",
+    "pre-commit",
+
+    "MDAnalysis",
+    "tidynamics",
+    "mdtraj",
+    "scikit-learn",
+    "umap-learn",
+    "cotengra",
+    "optuna",
+    "cmaes", 
+    "nevergrad",
+    "configargparse",
+    "ase_db_backends",
+    "tomli",
+    "matcalc",
+    "pandas",
+    "matminer",
+    "vtk",
+    "pymatgen",
+    "pymatviz==0.15.1",
+]
+
+
+[project.urls]
+Homepage = "https://github.com/xvzemin/tace"
+
+[project.scripts]
+tace-train = "tace.scripts.train:main"
+tace-eval = "tace.scripts.eval:main"
+tace-clean = "tace.scripts.clean:main"
+tace-split = "tace.scripts.split:main"
+tace-export = "tace.scripts.export:main"
+tace-graph = "tace.scripts.xyz2lmdb:main"
+tace-convert = "tace.scripts.convert:main"
+tace-utils = "tace.scripts.utils:main"
+
+[tool.setuptools.packages.find]
+include = ["tace", "tace.*"]
+
+[tool.setuptools.package-data]
+"tace.utils" = ["*.yaml"]
+

tace-0.0.6/setup.cfg

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+[egg_info]
+tag_build = 
+tag_date = 0
+

tace-0.0.6/tace/__init__.py

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+# import tomli
+# import importlib.resources
+
+# def get_version():
+#     with importlib.resources.open_text("tace", "pyproject.toml") as f:
+#         pyproject = tomli.load(f)
+#     return pyproject["project"]["version"]
+
+# __version__ = get_version()
+
+__version__ = "0.0.6"