mlatom 2.3__tar.gz → 2.3.2__tar.gz
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.
- {MLatom-2.3 → MLatom-2.3.2}/PKG-INFO +3 -3
- {MLatom-2.3 → MLatom-2.3.2}/README.md +2 -2
- {MLatom-2.3 → MLatom-2.3.2}/setup.py +1 -1
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatom.py +2 -2
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom.egg-info/PKG-INFO +3 -3
- {MLatom-2.3 → MLatom-2.3.2}/LICENSE.txt +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/setup.cfg +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/AIQM1.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/LICENSE.CC-BY-NC-ND-4.0 +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/ML_NEA.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/A_KRR.f90 +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/A_KRR_kernel.f90 +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/D_CoulombMatrix.f90 +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/D_ID.f90 +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/D_rel2eq.f90 +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/MLatomF.f90 +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/MLatomFInfo.f90 +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/MLmodel.f90 +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/Makefile +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/Makefile.intel +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/__init__.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/analyze.f90 +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/constants.f90 +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/cs.cpp +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/dataset.f90 +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/mathUtils.f90 +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/molDescr.f90 +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/optionsModule.f90 +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/precision.f90 +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/recover.sh +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/sampling.f90 +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/statistics.f90 +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/stopper.f90 +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/strings.f90 +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/timing.f90 +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLatomF_src/types.f90 +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/MLtasks.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/README +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/__init__.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/aiqm1_model/__init__.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/aiqm1_model/aiqm1_cc_cv0.pt +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/aiqm1_model/aiqm1_cc_cv1.pt +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/aiqm1_model/aiqm1_cc_cv2.pt +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/aiqm1_model/aiqm1_cc_cv3.pt +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/aiqm1_model/aiqm1_cc_cv4.pt +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/aiqm1_model/aiqm1_cc_cv5.pt +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/aiqm1_model/aiqm1_cc_cv6.pt +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/aiqm1_model/aiqm1_cc_cv7.pt +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/aiqm1_model/aiqm1_dft_cv0.pt +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/aiqm1_model/aiqm1_dft_cv1.pt +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/aiqm1_model/aiqm1_dft_cv2.pt +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/aiqm1_model/aiqm1_dft_cv3.pt +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/aiqm1_model/aiqm1_dft_cv4.pt +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/aiqm1_model/aiqm1_dft_cv5.pt +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/aiqm1_model/aiqm1_dft_cv6.pt +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/aiqm1_model/aiqm1_dft_cv7.pt +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/args_class.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/calculator.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/cs.so +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/doc.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/documentation/__init__.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/documentation/installation.txt +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/example/E_FCI_451.dat +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/example/E_UHF_451.dat +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/example/R_451.dat +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/example/__init__.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/example/isubtrain.dat +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/example/itest.dat +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/example/itrain.dat +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/example/ivalidate.dat +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/example/mlatom.inp +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/example/mlatom.saved +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/example/test.sh +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/geomopt.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/header.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/interface_MLatomF.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/interfaces/DeePMDkit/DP_inference.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/interfaces/DeePMDkit/__init__.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/interfaces/DeePMDkit/interface_DeePMDkit.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/interfaces/DeePMDkit/template.json +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/interfaces/GAP/__init__.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/interfaces/GAP/interface_GAP.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/interfaces/PhysNet/PhysNet_predict.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/interfaces/PhysNet/PhysNet_train.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/interfaces/PhysNet/__init__.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/interfaces/PhysNet/interface_PhysNet.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/interfaces/TorchANI/TorchANI_predict.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/interfaces/TorchANI/TorchANI_train.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/interfaces/TorchANI/__init__.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/interfaces/TorchANI/interface_TorchANI.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/interfaces/__init__.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/interfaces/sGDML/__init__.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/interfaces/sGDML/interface_sGDML.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/interfaces/sGDML/sgdml_dataset_from_extxyz.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/mlatom-gui.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/mlatom_gui.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/ref.json +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/shell_cmd.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/sliceData.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/stopper.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom/thermo.py +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom.egg-info/SOURCES.txt +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom.egg-info/dependency_links.txt +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom.egg-info/entry_points.txt +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom.egg-info/requires.txt +0 -0
- {MLatom-2.3 → MLatom-2.3.2}/src/MLatom.egg-info/top_level.txt +0 -0
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Metadata-Version: 2.1
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Name: MLatom
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Version: 2.3
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Summary: A Package for Atomistic Simulations with Machine Learning
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Home-page: http://mlatom.com
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Author: Pavlo O. Dral
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# About Program
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MLatom: a Package for Atomistic Simulations with Machine Learning
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Version 2.3
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http://mlatom.com/
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Copyright (c) 2013-2022 Pavlo O. Dral
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1. Pavlo O. Dral, J. Comput. Chem. 2019, 40, 2339-2347
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2. Pavlo O. Dral, Fuchun Ge, Bao-Xin Xue, Yi-Fan Hou, Max Pinheiro Jr, Jianxing Huang, Mario Barbatti, Top. Curr. Chem. 2021, 379, 27
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3. Pavlo O. Dral, Peikun Zheng, Bao-Xin Xue, Fuchun Ge, Yi-Fan Hou, Max Pinheiro Jr, MLatom: A Package for Atomistic Simulations with Machine Learning, version 2.3, Xiamen University, Xiamen, China, 2013-2022.
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3. Pavlo O. Dral, Peikun Zheng, Bao-Xin Xue, Fuchun Ge, Yi-Fan Hou, Max Pinheiro Jr, MLatom: A Package for Atomistic Simulations with Machine Learning, version 2.3.2, Xiamen University, Xiamen, China, 2013-2022.
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# License
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# About Program
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MLatom: a Package for Atomistic Simulations with Machine Learning
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Copyright (c) 2013-2022 Pavlo O. Dral
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2. Pavlo O. Dral, Fuchun Ge, Bao-Xin Xue, Yi-Fan Hou, Max Pinheiro Jr, Jianxing Huang, Mario Barbatti, Top. Curr. Chem. 2021, 379, 27
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3. Pavlo O. Dral, Peikun Zheng, Bao-Xin Xue, Fuchun Ge, Yi-Fan Hou, Max Pinheiro Jr, MLatom: A Package for Atomistic Simulations with Machine Learning, version 2.3, Xiamen University, Xiamen, China, 2013-2022.
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3. Pavlo O. Dral, Peikun Zheng, Bao-Xin Xue, Fuchun Ge, Yi-Fan Hou, Max Pinheiro Jr, MLatom: A Package for Atomistic Simulations with Machine Learning, version 2.3.2, Xiamen University, Xiamen, China, 2013-2022.
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# License
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setup(
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name = pkg_name,
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author = "Pavlo O. Dral",
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author_email = "admin@mlatom.com",
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license = 'CC BY-NC-ND 4.0', # https://creativecommons.org/licenses/by-nc-nd/4.0/
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!---------------------------------------------------------------------------!
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! !
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! MLatom: a Package for Atomistic Simulations with Machine Learning !
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! Version 2.3.2 !
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! http://mlatom.com/ !
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! !
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! Copyright (c) 2013-2022 Pavlo O. Dral !
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! Pavlo O. Dral, Peikun Zheng, Bao-Xin Xue, Fuchun Ge, Yi-Fan Hou, !
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! Max Pinheiro Jr, !
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! MLatom: A Package for Atomistic Simulations with Machine Learning !
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! version 2.2
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! version 2.3.2, Xiamen University, Xiamen, China, 2013-2022 !
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! !
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!---------------------------------------------------------------------------!
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Metadata-Version: 2.1
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Name: MLatom
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Summary: A Package for Atomistic Simulations with Machine Learning
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Home-page: http://mlatom.com
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Author: Pavlo O. Dral
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# About Program
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MLatom: a Package for Atomistic Simulations with Machine Learning
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Version 2.3.2
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3. Pavlo O. Dral, Peikun Zheng, Bao-Xin Xue, Fuchun Ge, Yi-Fan Hou, Max Pinheiro Jr, MLatom: A Package for Atomistic Simulations with Machine Learning, version 2.3, Xiamen University, Xiamen, China, 2013-2022.
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3. Pavlo O. Dral, Peikun Zheng, Bao-Xin Xue, Fuchun Ge, Yi-Fan Hou, Max Pinheiro Jr, MLatom: A Package for Atomistic Simulations with Machine Learning, version 2.3.2, Xiamen University, Xiamen, China, 2013-2022.
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|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|