aimnet 0.0.1__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (41) hide show
  1. aimnet/__init__.py +0 -0
  2. aimnet/base.py +41 -0
  3. aimnet/calculators/__init__.py +15 -0
  4. aimnet/calculators/aimnet2ase.py +98 -0
  5. aimnet/calculators/aimnet2pysis.py +76 -0
  6. aimnet/calculators/calculator.py +320 -0
  7. aimnet/calculators/model_registry.py +60 -0
  8. aimnet/calculators/model_registry.yaml +33 -0
  9. aimnet/calculators/nb_kernel_cpu.py +222 -0
  10. aimnet/calculators/nb_kernel_cuda.py +217 -0
  11. aimnet/calculators/nbmat.py +220 -0
  12. aimnet/cli.py +22 -0
  13. aimnet/config.py +170 -0
  14. aimnet/constants.py +467 -0
  15. aimnet/data/__init__.py +1 -0
  16. aimnet/data/sgdataset.py +517 -0
  17. aimnet/dftd3_data.pt +0 -0
  18. aimnet/models/__init__.py +2 -0
  19. aimnet/models/aimnet2.py +188 -0
  20. aimnet/models/aimnet2.yaml +44 -0
  21. aimnet/models/aimnet2_dftd3_wb97m.yaml +51 -0
  22. aimnet/models/base.py +51 -0
  23. aimnet/modules/__init__.py +3 -0
  24. aimnet/modules/aev.py +201 -0
  25. aimnet/modules/core.py +237 -0
  26. aimnet/modules/lr.py +243 -0
  27. aimnet/nbops.py +151 -0
  28. aimnet/ops.py +208 -0
  29. aimnet/train/__init__.py +0 -0
  30. aimnet/train/calc_sae.py +43 -0
  31. aimnet/train/default_train.yaml +166 -0
  32. aimnet/train/loss.py +83 -0
  33. aimnet/train/metrics.py +188 -0
  34. aimnet/train/pt2jpt.py +81 -0
  35. aimnet/train/train.py +155 -0
  36. aimnet/train/utils.py +398 -0
  37. aimnet-0.0.1.dist-info/LICENSE +21 -0
  38. aimnet-0.0.1.dist-info/METADATA +78 -0
  39. aimnet-0.0.1.dist-info/RECORD +41 -0
  40. aimnet-0.0.1.dist-info/WHEEL +4 -0
  41. aimnet-0.0.1.dist-info/entry_points.txt +5 -0
aimnet-0.0.1.dist-info/METADATA ADDED
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+ Metadata-Version: 2.1
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+ Name: aimnet
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+ Version: 0.0.1
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+ Summary: AIMNet Machine Learned Interatomic Potential
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+ Home-page: https://github.com/isayevlab/aimnetcentral
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+ Author: Roman Zubatyuk
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+ Author-email: zubatyuk@gmail.com
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+ Requires-Python: >=3.10,<4.0
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+ Classifier: Programming Language :: Python :: 3
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+ Classifier: Programming Language :: Python :: 3.10
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+ Classifier: Programming Language :: Python :: 3.11
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+ Classifier: Programming Language :: Python :: 3.12
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+ Classifier: Programming Language :: Python :: 3.13
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+ Requires-Dist: click (>=8.1.7,<9.0.0)
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+ Requires-Dist: h5py (>=3.12.1,<4.0.0)
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+ Requires-Dist: ignite (>=1.1.0,<2.0.0)
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+ Requires-Dist: jinja2 (>=3.1.4,<4.0.0)
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+ Requires-Dist: numba (>=0.60.0,<0.61.0)
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+ Requires-Dist: numpy (<2.0)
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+ Requires-Dist: omegaconf (>=2.3.0,<3.0.0)
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+ Requires-Dist: pyyaml (>=6.0.2,<7.0.0)
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+ Requires-Dist: requests (>=2.32.3,<3.0.0)
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+ Requires-Dist: torch (>=2.5.0,<3.0.0)
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+ Requires-Dist: wandb (>=0.18.5,<0.19.0)
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+ Project-URL: Documentation, https://isayevlab.github.io/aimnetcentral/
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+ Project-URL: Repository, https://github.com/isayevlab/aimnetcentral
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+ Description-Content-Type: text/markdown
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+
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+ # aimnetcentral
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+
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+ [![Release](https://img.shields.io/github/v/release/isayevlab/aimnetcentral)](https://img.shields.io/github/v/release/isayevlab/aimnetcentral)
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+ [![Build status](https://img.shields.io/github/actions/workflow/status/isayevlab/aimnetcentral/main.yml?branch=main)](https://github.com/isayevlab/aimnetcentral/actions/workflows/main.yml?query=branch%3Amain)
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+ [![codecov](https://codecov.io/gh/isayevlab/aimnetcentral/branch/main/graph/badge.svg)](https://codecov.io/gh/isayevlab/aimnetcentral)
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+ [![Commit activity](https://img.shields.io/github/commit-activity/m/isayevlab/aimnetcentral)](https://img.shields.io/github/commit-activity/m/isayevlab/aimnetcentral)
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+ [![License](https://img.shields.io/github/license/isayevlab/aimnetcentral)](https://img.shields.io/github/license/isayevlab/aimnetcentral)
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+
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+ AIMNet Machine Learned Interatomic Potential
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+
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+ - **Github repository**: <https://github.com/isayevlab/aimnetcentral/>
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+ - **Documentation** <https://isayevlab.github.io/aimnetcentral/>
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+
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+ ## Getting started with your project
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+
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+ First, create a repository on GitHub with the same name as this project, and then run the following commands:
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+
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+ ```bash
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+ git init -b main
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+ git add .
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+ git commit -m "init commit"
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+ git remote add origin git@github.com:isayevlab/aimnetcentral.git
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+ git push -u origin main
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+ ```
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+
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+ Finally, install the environment and the pre-commit hooks with
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+
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+ ```bash
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+ make install
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+ ```
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+
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+ You are now ready to start development on your project!
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+ The CI/CD pipeline will be triggered when you open a pull request, merge to main, or when you create a new release.
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+
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+ To finalize the set-up for publishing to PyPI or Artifactory, see [here](https://fpgmaas.github.io/cookiecutter-poetry/features/publishing/#set-up-for-pypi).
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+ For activating the automatic documentation with MkDocs, see [here](https://fpgmaas.github.io/cookiecutter-poetry/features/mkdocs/#enabling-the-documentation-on-github).
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+ To enable the code coverage reports, see [here](https://fpgmaas.github.io/cookiecutter-poetry/features/codecov/).
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+
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+ ## Releasing a new version
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+
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+ - Create an API Token on [PyPI](https://pypi.org/).
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+ - Add the API Token to your projects secrets with the name `PYPI_TOKEN` by visiting [this page](https://github.com/isayevlab/aimnetcentral/settings/secrets/actions/new).
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+ - Create a [new release](https://github.com/isayevlab/aimnetcentral/releases/new) on Github.
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+ - Create a new tag in the form `*.*.*`.
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+ - For more details, see [here](https://fpgmaas.github.io/cookiecutter-poetry/features/cicd/#how-to-trigger-a-release).
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+
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+ ---
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+
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+ Repository initiated with [fpgmaas/cookiecutter-poetry](https://github.com/fpgmaas/cookiecutter-poetry).
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+
aimnet-0.0.1.dist-info/RECORD ADDED
@@ -0,0 +1,41 @@
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+ aimnet/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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+ aimnet/base.py,sha256=v-8ukDanaxnhYP0IbugKoixssiJTQMR6KyGtnriH1RI,1663
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+ aimnet/calculators/__init__.py,sha256=V-x9HIkk_wDkBI0W88A0St-9dmTYPZXErGT_hWLkgng,383
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+ aimnet/calculators/aimnet2ase.py,sha256=omyzJKzTpLvIltvYKOvikQ6VuSx6IViWQNZlceMrV_A,3536
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+ aimnet/calculators/aimnet2pysis.py,sha256=TDoDl-TExCQkg8EXfsTKjOu-z6Kd25xXqSH98gF8iGM,2876
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+ aimnet/calculators/calculator.py,sha256=9QbhAfw7EBi5CRhP0rT-2XVx243Ub3cq-XrqJI2LLb0,13092
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+ aimnet/calculators/model_registry.py,sha256=TaQdTUiKqKWt7fSOxODd69QgnmCuNVwHL3qBOcyMsZI,1921
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+ aimnet/calculators/model_registry.yaml,sha256=Yejl2ls8DWvwRaBIwpGfc3WsHB9jZdIH_3B-i5klmks,1410
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+ aimnet/calculators/nb_kernel_cpu.py,sha256=a6ClFEzfc7-Fr4m_TNGOprjdq0GiFZ8wheqmKeDjqjM,7309
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+ aimnet/calculators/nb_kernel_cuda.py,sha256=0FHpGJ6-MwQgoX-GiBLGZqdhN4P2uqX4CPxQIi_-S2c,6552
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+ aimnet/calculators/nbmat.py,sha256=_3LKqoHEVsM1dXBMICQYyciPoqIBUgVq6KGM7XgIMh4,7785
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+ aimnet/cli.py,sha256=2A51wv5N2i9HdmiCcam_JDY03WKeOTTn8dTxTtp1QXM,415
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+ aimnet/config.py,sha256=Ld5wyApDhI8OovodC_ibpcDL9rU-VJ8gkQZ3BaiDf0c,5920
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+ aimnet/constants.py,sha256=T6eb_CG5dkxuUg22Xf8WiF0iGB-JLoLNzHq9R8SRzrQ,8760
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+ aimnet/data/__init__.py,sha256=rD84W2qazjXUbdcYBuHkMmYp44fGRFMS3qnv1OKPsQs,87
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+ aimnet/data/sgdataset.py,sha256=N3Nwwn1GicoohcRh-DJWJFdibmV2o6YZjKaTlWyZZx4,18926
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+ aimnet/dftd3_data.pt,sha256=g9HQ_2nekMs97UnIDIFReGEG8q6n6zQlq-Yl5LGQnOI,2710647
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+ aimnet/models/__init__.py,sha256=gb6kA4dHknYOzllaz02-Bx5kBkWaSjj9wLtY0Fx9zdo,87
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+ aimnet/models/aimnet2.py,sha256=O0CcP21sJcSeZCE-H0klKfFPuqDOmxWdrX_ZbX1aFm8,7006
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+ aimnet/models/aimnet2.yaml,sha256=VmI0ub7UbiJm833zwCtCKsrBIaXZKjJsCXxXxutwdLI,1062
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+ aimnet/models/aimnet2_dftd3_wb97m.yaml,sha256=Gk869_2RQIXzlHwRNbfsai4u9wPX3oAyINK1I71eBFI,1219
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+ aimnet/models/base.py,sha256=uLcOaTiXEZPpLgBVEnT5QFcIZrA8KgVNLe_guR5o99o,1815
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+ aimnet/modules/__init__.py,sha256=c4tcXbNfRRvFgIk9RBk6X_5iKmCy6za7ooeuJfqlAHc,205
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+ aimnet/modules/aev.py,sha256=QgnFsz_k-qd_d0sufBc0B_r2iCCJezl2Pn9wbvDIeIU,7801
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+ aimnet/modules/core.py,sha256=kDhU50plXKXNXnr5BgKJREwHa2F6aawL6wI2O74cMb0,8236
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+ aimnet/modules/lr.py,sha256=x6AAdyF_Qgkp7OKcS9dk8FDU5ENoVkKYQ2aQgUajz6Y,8835
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+ aimnet/nbops.py,sha256=iR9MR3MSts5Ow6j-_PtwylqHSYEQyJDwDEvF7FHNSJc,5450
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+ aimnet/ops.py,sha256=p6_jwC_xjEw3FaNvwmNkkIOIttFRsd9WF03ovUkX3cU,7888
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+ aimnet/train/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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+ aimnet/train/calc_sae.py,sha256=h-y8jQVU6O7Rmw8xJWX3DHOpFv1gtjFwtZzZyUOhz9g,1459
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+ aimnet/train/default_train.yaml,sha256=FAG3f3pFC2dkFUuVO_XE_UB6rFr-R3GkACddn7FH_58,4783
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+ aimnet/train/loss.py,sha256=BqBaMBCPBkFcm1QnpczFJY6ZU_5KfAQEBo-LCYdJ0m0,3175
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+ aimnet/train/metrics.py,sha256=HEfIoFhOc6eD8yrgxqXUGI3CfWnXfm6G6AUpncGQljs,6867
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+ aimnet/train/pt2jpt.py,sha256=XMc95PrXvlHBUqtAVNJ0JzJP0ZJK-WrJ8rbSg4yxHCU,3129
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+ aimnet/train/train.py,sha256=S34BWOhfhe8fg9qGkp-xw6O4-sgHM6R2oQ0-e8dk6hg,5711
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+ aimnet/train/utils.py,sha256=2pYZbY1L9KdmuHqmfdQDId-TWdl-WMeNoeatcGZWPPE,14730
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+ aimnet-0.0.1.dist-info/LICENSE,sha256=73sk-zg2yVRrOZQDeVbPlVB7ScZc1iK0kyCBMwNwQgA,1072
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+ aimnet-0.0.1.dist-info/METADATA,sha256=RAVsz_d3HL2QFGV9H9M2J57riF1W9VMmhsjUWvTOSaw,3717
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+ aimnet-0.0.1.dist-info/WHEEL,sha256=Nq82e9rUAnEjt98J6MlVmMCZb-t9cYE2Ir1kpBmnWfs,88
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+ aimnet-0.0.1.dist-info/entry_points.txt,sha256=3SPZbjuQFS1V1xryBwVoo8ix0DNGYzHeoDbvw0z2Mdk,164
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+ aimnet-0.0.1.dist-info/RECORD,,
aimnet-0.0.1.dist-info/WHEEL ADDED
@@ -0,0 +1,4 @@
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+ Wheel-Version: 1.0
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+ Generator: poetry-core 1.9.1
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+ Root-Is-Purelib: true
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+ Tag: py3-none-any
aimnet-0.0.1.dist-info/entry_points.txt ADDED
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+ [console_scripts]
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+ aimnet=aimnet.cli:cli
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+ aimnet-clear-models-cache=aimnet.calculators.model_registry:clear_assets
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+ aimnet2pysis=aimnet.calculators.aimnet2pysis:main
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+