mlatom 2.1.2__tar.gz → 2.1.3__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.
Files changed (101) hide show
  1. {MLatom-2.1.2 → MLatom-2.1.3}/PKG-INFO +3 -3
  2. {MLatom-2.1.2 → MLatom-2.1.3}/README.md +2 -2
  3. {MLatom-2.1.2 → MLatom-2.1.3}/setup.py +2 -2
  4. MLatom-2.1.3/src/MLatom/interfaces/sGDML/__init__.py +0 -0
  5. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom.egg-info/PKG-INFO +3 -3
  6. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom.egg-info/SOURCES.txt +1 -0
  7. {MLatom-2.1.2 → MLatom-2.1.3}/LICENSE.txt +0 -0
  8. {MLatom-2.1.2 → MLatom-2.1.3}/setup.cfg +0 -0
  9. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/AIQM1.py +0 -0
  10. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/LICENSE.CC-BY-NC-ND-4.0 +0 -0
  11. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/ML_NEA.py +0 -0
  12. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatom.py +0 -0
  13. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF +0 -0
  14. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF_src/A_KRR.f90 +0 -0
  15. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF_src/A_KRR_kernel.f90 +0 -0
  16. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF_src/D_CoulombMatrix.f90 +0 -0
  17. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF_src/D_rel2eq.f90 +0 -0
  18. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF_src/MLatomF.f90 +0 -0
  19. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF_src/MLatomFInfo.f90 +0 -0
  20. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF_src/MLmodel.f90 +0 -0
  21. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF_src/Makefile +0 -0
  22. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF_src/Makefile.intel +0 -0
  23. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF_src/analyze.f90 +0 -0
  24. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF_src/constants.f90 +0 -0
  25. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF_src/cs.cpp +0 -0
  26. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF_src/dataset.f90 +0 -0
  27. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF_src/mathUtils.f90 +0 -0
  28. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF_src/molDescr.f90 +0 -0
  29. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF_src/optionsModule.f90 +0 -0
  30. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF_src/precision.f90 +0 -0
  31. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF_src/sampling.f90 +0 -0
  32. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF_src/statistics.f90 +0 -0
  33. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF_src/stopper.f90 +0 -0
  34. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF_src/strings.f90 +0 -0
  35. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF_src/timing.f90 +0 -0
  36. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF_src/types.f90 +0 -0
  37. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLtasks.py +0 -0
  38. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/README +0 -0
  39. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/__init__.py +0 -0
  40. {MLatom-2.1.2/src/MLatom/interfaces/DeePMDkit → MLatom-2.1.3/src/MLatom/aiqm1_model}/__init__.py +0 -0
  41. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/aiqm1_model/aiqm1_cc_cv0.pt +0 -0
  42. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/aiqm1_model/aiqm1_cc_cv1.pt +0 -0
  43. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/aiqm1_model/aiqm1_cc_cv2.pt +0 -0
  44. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/aiqm1_model/aiqm1_cc_cv3.pt +0 -0
  45. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/aiqm1_model/aiqm1_cc_cv4.pt +0 -0
  46. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/aiqm1_model/aiqm1_cc_cv5.pt +0 -0
  47. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/aiqm1_model/aiqm1_cc_cv6.pt +0 -0
  48. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/aiqm1_model/aiqm1_cc_cv7.pt +0 -0
  49. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/aiqm1_model/aiqm1_dft_cv0.pt +0 -0
  50. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/aiqm1_model/aiqm1_dft_cv1.pt +0 -0
  51. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/aiqm1_model/aiqm1_dft_cv2.pt +0 -0
  52. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/aiqm1_model/aiqm1_dft_cv3.pt +0 -0
  53. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/aiqm1_model/aiqm1_dft_cv4.pt +0 -0
  54. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/aiqm1_model/aiqm1_dft_cv5.pt +0 -0
  55. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/aiqm1_model/aiqm1_dft_cv6.pt +0 -0
  56. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/aiqm1_model/aiqm1_dft_cv7.pt +0 -0
  57. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/args_class.py +0 -0
  58. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/calculator.py +0 -0
  59. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/cs.so +0 -0
  60. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/doc.py +0 -0
  61. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/documentation/installation.txt +0 -0
  62. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/example/E_FCI_451.dat +0 -0
  63. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/example/E_UHF_451.dat +0 -0
  64. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/example/R_451.dat +0 -0
  65. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/example/isubtrain.dat +0 -0
  66. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/example/itest.dat +0 -0
  67. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/example/itrain.dat +0 -0
  68. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/example/ivalidate.dat +0 -0
  69. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/example/mlatom.inp +0 -0
  70. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/example/mlatom.saved +0 -0
  71. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/example/test.sh +0 -0
  72. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/geomopt.py +0 -0
  73. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/header.py +0 -0
  74. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/interface_MLatomF.py +0 -0
  75. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/interfaces/DeePMDkit/DP_inference.py +0 -0
  76. {MLatom-2.1.2/src/MLatom/interfaces/GAP → MLatom-2.1.3/src/MLatom/interfaces/DeePMDkit}/__init__.py +0 -0
  77. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/interfaces/DeePMDkit/interface_DeePMDkit.py +0 -0
  78. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/interfaces/DeePMDkit/template.json +0 -0
  79. {MLatom-2.1.2/src/MLatom/interfaces/PhysNet → MLatom-2.1.3/src/MLatom/interfaces/GAP}/__init__.py +0 -0
  80. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/interfaces/GAP/interface_GAP.py +0 -0
  81. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/interfaces/PhysNet/PhysNet_predict.py +0 -0
  82. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/interfaces/PhysNet/PhysNet_train.py +0 -0
  83. {MLatom-2.1.2/src/MLatom/interfaces/TorchANI → MLatom-2.1.3/src/MLatom/interfaces/PhysNet}/__init__.py +0 -0
  84. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/interfaces/PhysNet/interface_PhysNet.py +0 -0
  85. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/interfaces/TorchANI/TorchANI_predict.py +0 -0
  86. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/interfaces/TorchANI/TorchANI_train.py +0 -0
  87. {MLatom-2.1.2/src/MLatom/interfaces → MLatom-2.1.3/src/MLatom/interfaces/TorchANI}/__init__.py +0 -0
  88. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/interfaces/TorchANI/interface_TorchANI.py +0 -0
  89. {MLatom-2.1.2/src/MLatom/interfaces/sGDML → MLatom-2.1.3/src/MLatom/interfaces}/__init__.py +0 -0
  90. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/interfaces/sGDML/interface_sGDML.py +0 -0
  91. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/interfaces/sGDML/sgdml_dataset_from_extxyz.py +0 -0
  92. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/mlatom_gui.py +0 -0
  93. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/ref.json +0 -0
  94. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/shell_cmd.py +0 -0
  95. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/sliceData.py +0 -0
  96. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/stopper.py +0 -0
  97. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/thermo.py +0 -0
  98. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom.egg-info/dependency_links.txt +0 -0
  99. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom.egg-info/entry_points.txt +0 -0
  100. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom.egg-info/requires.txt +0 -0
  101. {MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom.egg-info/top_level.txt +0 -0
{MLatom-2.1.2 → MLatom-2.1.3}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: MLatom
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- Version: 2.1.2
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+ Version: 2.1.3
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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
@@ -127,7 +127,7 @@ MLatom also provides interfaces to some third-party software where extra ML mode
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  # About Program
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  MLatom: a Package for Atomistic Simulations with Machine Learning
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- Version 2.1.2
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+ Version 2.1.3
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  http://mlatom.com/
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  Copyright (c) 2013-2022 Pavlo O. Dral
@@ -141,7 +141,7 @@ Cite as:
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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 2.1.2, 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 2.1.3, Xiamen University, Xiamen, China, 2013-2022.
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  # License
{MLatom-2.1.2 → MLatom-2.1.3}/README.md RENAMED
@@ -109,7 +109,7 @@ MLatom also provides interfaces to some third-party software where extra ML mode
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  # About Program
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  MLatom: a Package for Atomistic Simulations with Machine Learning
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- Version 2.1.2
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+ Version 2.1.3
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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 2.1.2, 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 2.1.3, Xiamen University, Xiamen, China, 2013-2022.
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  # License
{MLatom-2.1.2 → MLatom-2.1.3}/setup.py RENAMED
@@ -43,7 +43,7 @@ with open(os.path.join(here, 'README.md')) as f:
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  setup(
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  name = pkg_name,
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- version = "2.1.2",
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+ version = "2.1.3",
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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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  packages = find_packages('src'),
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  package_dir = {'' : 'src'},
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  # scripts = ['mlatom', 'MLatomF'],
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- package_data = {"": ['MLatomF', '*.json', 'cs.so']},
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+ package_data = {"": ['MLatomF', '*.json', 'cs.so', '*.pt']},
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  classifiers = [
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  "Programming Language :: Python :: 3",
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  "Operating System :: POSIX :: Linux",
MLatom-2.1.3/src/MLatom/interfaces/sGDML/__init__.py ADDED
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{MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom.egg-info/PKG-INFO RENAMED
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  Metadata-Version: 2.1
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  Name: MLatom
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- Version: 2.1.2
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+ Version: 2.1.3
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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 2.1.2
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+ Version 2.1.3
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  http://mlatom.com/
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  Copyright (c) 2013-2022 Pavlo O. Dral
@@ -141,7 +141,7 @@ Cite as:
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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 2.1.2, 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 2.1.3, Xiamen University, Xiamen, China, 2013-2022.
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  # License
{MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom.egg-info/SOURCES.txt RENAMED
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  src/MLatom/MLatomF_src/strings.f90
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  src/MLatom/MLatomF_src/timing.f90
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  src/MLatom/MLatomF_src/types.f90
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+ src/MLatom/aiqm1_model/__init__.py
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  src/MLatom/aiqm1_model/aiqm1_cc_cv0.pt
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  src/MLatom/aiqm1_model/aiqm1_cc_cv1.pt
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  src/MLatom/aiqm1_model/aiqm1_cc_cv2.pt
{MLatom-2.1.2 → MLatom-2.1.3}/LICENSE.txt RENAMED
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{MLatom-2.1.2 → MLatom-2.1.3}/setup.cfg RENAMED
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{MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/AIQM1.py RENAMED
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{MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/ML_NEA.py RENAMED
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{MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatom.py RENAMED
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{MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLatomF RENAMED
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{MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/MLtasks.py RENAMED
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{MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/README RENAMED
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{MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/__init__.py RENAMED
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{MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/cs.so RENAMED
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{MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/ref.json RENAMED
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{MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/shell_cmd.py RENAMED
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{MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/sliceData.py RENAMED
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{MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/stopper.py RENAMED
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{MLatom-2.1.2 → MLatom-2.1.3}/src/MLatom/thermo.py RENAMED
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