mlatom 3.7.0__tar.gz → 3.7.1__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 (121) hide show
  1. {mlatom-3.7.0/src/mlatom.egg-info → mlatom-3.7.1}/PKG-INFO +3 -3
  2. {mlatom-3.7.0 → mlatom-3.7.1}/README.md +2 -2
  3. {mlatom-3.7.0 → mlatom-3.7.1}/setup.py +1 -1
  4. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatom.py +2 -2
  5. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/al.py +1 -1
  6. {mlatom-3.7.0 → mlatom-3.7.1/src/mlatom.egg-info}/PKG-INFO +3 -3
  7. {mlatom-3.7.0 → mlatom-3.7.1}/LICENSE.txt +0 -0
  8. {mlatom-3.7.0 → mlatom-3.7.1}/setup.cfg +0 -0
  9. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLTPA.py +0 -0
  10. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/ML_NEA.py +0 -0
  11. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF +0 -0
  12. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/A_KRR.f90 +0 -0
  13. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/A_KRR_kernel.f90 +0 -0
  14. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/D_CoulombMatrix.f90 +0 -0
  15. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/D_ID.f90 +0 -0
  16. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/D_rel2eq.f90 +0 -0
  17. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/MLatomF.f90 +0 -0
  18. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/MLatomFInfo.f90 +0 -0
  19. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/MLmodel.f90 +0 -0
  20. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/Makefile +0 -0
  21. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/Makefile.intel +0 -0
  22. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/__init__.py +0 -0
  23. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/analyze.f90 +0 -0
  24. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/constants.f90 +0 -0
  25. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/cs.cpp +0 -0
  26. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/dataset.f90 +0 -0
  27. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/mathUtils.f90 +0 -0
  28. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/molDescr.f90 +0 -0
  29. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/optionsModule.f90 +0 -0
  30. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/precision.f90 +0 -0
  31. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/recover.sh +0 -0
  32. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/sampling.f90 +0 -0
  33. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/statistics.f90 +0 -0
  34. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/stopper.f90 +0 -0
  35. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/strings.f90 +0 -0
  36. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/timing.f90 +0 -0
  37. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF_src/types.f90 +0 -0
  38. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLtasks.py +0 -0
  39. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/__init__.py +0 -0
  40. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/aiqm1.py +0 -0
  41. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/aiqm1_model/__init__.py +0 -0
  42. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/aiqm1_model/aiqm1_cc_cv0.pt +0 -0
  43. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/aiqm1_model/aiqm1_cc_cv1.pt +0 -0
  44. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/aiqm1_model/aiqm1_cc_cv2.pt +0 -0
  45. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/aiqm1_model/aiqm1_cc_cv3.pt +0 -0
  46. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/aiqm1_model/aiqm1_cc_cv4.pt +0 -0
  47. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/aiqm1_model/aiqm1_cc_cv5.pt +0 -0
  48. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/aiqm1_model/aiqm1_cc_cv6.pt +0 -0
  49. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/aiqm1_model/aiqm1_cc_cv7.pt +0 -0
  50. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/aiqm1_model/aiqm1_dft_cv0.pt +0 -0
  51. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/aiqm1_model/aiqm1_dft_cv1.pt +0 -0
  52. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/aiqm1_model/aiqm1_dft_cv2.pt +0 -0
  53. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/aiqm1_model/aiqm1_dft_cv3.pt +0 -0
  54. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/aiqm1_model/aiqm1_dft_cv4.pt +0 -0
  55. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/aiqm1_model/aiqm1_dft_cv5.pt +0 -0
  56. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/aiqm1_model/aiqm1_dft_cv6.pt +0 -0
  57. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/aiqm1_model/aiqm1_dft_cv7.pt +0 -0
  58. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/al_utils.py +0 -0
  59. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/args_class.py +0 -0
  60. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/ccsdtstarcbs.py +0 -0
  61. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/composite_methods.py +0 -0
  62. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/constants.py +0 -0
  63. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/conversions.py +0 -0
  64. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/cs.so +0 -0
  65. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/data.py +0 -0
  66. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/decorators.py +0 -0
  67. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/doc.py +0 -0
  68. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/fortran/KREG.f90 +0 -0
  69. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/fortran/__init__.py +0 -0
  70. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/fortran/compile.py +0 -0
  71. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/fortran/mathUtils.f90 +0 -0
  72. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/fortran/stopper.f90 +0 -0
  73. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/header.py +0 -0
  74. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/initial_conditions.py +0 -0
  75. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/interface_MLatomF.py +0 -0
  76. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/interfaces/__init__.py +0 -0
  77. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/interfaces/ase_interface.py +0 -0
  78. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/interfaces/columbus_interface.py +0 -0
  79. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/interfaces/dftd4_interface.py +0 -0
  80. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/interfaces/dpmd_interface.py +0 -0
  81. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/interfaces/gap_interface.py +0 -0
  82. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/interfaces/gaussian_interface.py +0 -0
  83. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/interfaces/mace_interface.py +0 -0
  84. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/interfaces/mndo_interface.py +0 -0
  85. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/interfaces/orca_interface.py +0 -0
  86. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/interfaces/physnet_interface.py +0 -0
  87. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/interfaces/pyscf_interface.py +0 -0
  88. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/interfaces/sgdml_interface.py +0 -0
  89. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/interfaces/sparrow_interface.py +0 -0
  90. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/interfaces/torchani_interface.py +0 -0
  91. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/interfaces/turbomole_interface.py +0 -0
  92. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/interfaces/xtb_interface.py +0 -0
  93. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/kreg_api.py +0 -0
  94. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/log.py +0 -0
  95. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/md.py +0 -0
  96. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/md2vibr.py +0 -0
  97. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/md2vibr_cmd.py +0 -0
  98. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/md_cmd.py +0 -0
  99. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/md_parallel.py +0 -0
  100. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/mlatom_gui.py +0 -0
  101. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/mltpa/__init__.py +0 -0
  102. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/mltpa/mff.txt +0 -0
  103. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/mltpa/mltpa2022_2.pkl +0 -0
  104. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/mltpa/mltpa2022_2_new_.pkl +0 -0
  105. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/models.py +0 -0
  106. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/namd.py +0 -0
  107. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/plot.py +0 -0
  108. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/ref.json +0 -0
  109. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/shell_cmd.py +0 -0
  110. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/simulations.py +0 -0
  111. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/sliceData.py +0 -0
  112. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/stats.py +0 -0
  113. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/stopper.py +0 -0
  114. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/thermostat.py +0 -0
  115. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/utils.py +0 -0
  116. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/xyz.py +0 -0
  117. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom.egg-info/SOURCES.txt +0 -0
  118. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom.egg-info/dependency_links.txt +0 -0
  119. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom.egg-info/entry_points.txt +0 -0
  120. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom.egg-info/requires.txt +0 -0
  121. {mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom.egg-info/top_level.txt +0 -0
{mlatom-3.7.0/src/mlatom.egg-info → mlatom-3.7.1}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: mlatom
3
- Version: 3.7.0
3
+ Version: 3.7.1
4
4
  Summary: A Package for Atomistic Simulations with Machine Learning
5
5
  Home-page: http://mlatom.com
6
6
  Author: Pavlo O. Dral
@@ -27,7 +27,7 @@ Requires-Dist: tqdm
27
27
  # About Program
28
28
  MLatom: a Package for Atomistic Simulations with Machine Learning
29
29
 
30
- Version 3.7.0
30
+ Version 3.7.1
31
31
 
32
32
  **Official website**: http://mlatom.com/
33
33
  **Manual**: http://mlatom.com/manual/
@@ -60,7 +60,7 @@ When this Software or its derivatives are used in scientific publications, it sh
60
60
  * Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou. [MLatom 3: A Platform for Machine Learning-enhanced Computational Chemistry Simulations and Workflows](https://doi.org/10.1021/acs.jctc.3c01203). *J. Chem. Theory Comput.* **2024**, *20*, 1193--1213.
61
61
  * Pavlo O. Dral, Fuchun Ge, Bao-Xin Xue, Yi-Fan Hou, Max Pinheiro Jr, Jianxing Huang, Mario Barbatti. [MLatom 2: An Integrative Platform for Atomistic Machine Learning](http://doi.org/10.1007/s41061-021-00339-5). *Top. Curr. Chem.* **2021**, *379*, 27.
62
62
  * Pavlo O. Dral. [MLatom: A Program Package for Quantum Chemical Research Assisted by Machine Learning](http://dx.doi.org/10.1002/jcc.26004). *J. Comput. Chem.* **2019**, *40*, 2339--2347.
63
- * Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Shuang Zhang, Lina Zhang, Arif Ullah, Quanhao Zhang, Sebastian V. Pios, Yanchi Ou, MLatom: A Package for Atomistic Simulations with Machine Learning, version 3.7.0, Xiamen University, Xiamen, China, 2013-2024.
63
+ * Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Shuang Zhang, Lina Zhang, Arif Ullah, Quanhao Zhang, Sebastian V. Pios, Yanchi Ou, MLatom: A Package for Atomistic Simulations with Machine Learning, version 3.7.1, Xiamen University, Xiamen, China, 2013-2024.
64
64
  [MLatom.com](http://mlatom.com).
65
65
 
66
66
  The citations for MLatom's interfaces and features shall be eventually
{mlatom-3.7.0 → mlatom-3.7.1}/README.md RENAMED
@@ -1,7 +1,7 @@
1
1
  # About Program
2
2
  MLatom: a Package for Atomistic Simulations with Machine Learning
3
3
 
4
- Version 3.7.0
4
+ Version 3.7.1
5
5
 
6
6
  **Official website**: http://mlatom.com/
7
7
  **Manual**: http://mlatom.com/manual/
@@ -34,7 +34,7 @@ When this Software or its derivatives are used in scientific publications, it sh
34
34
  * Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou. [MLatom 3: A Platform for Machine Learning-enhanced Computational Chemistry Simulations and Workflows](https://doi.org/10.1021/acs.jctc.3c01203). *J. Chem. Theory Comput.* **2024**, *20*, 1193--1213.
35
35
  * Pavlo O. Dral, Fuchun Ge, Bao-Xin Xue, Yi-Fan Hou, Max Pinheiro Jr, Jianxing Huang, Mario Barbatti. [MLatom 2: An Integrative Platform for Atomistic Machine Learning](http://doi.org/10.1007/s41061-021-00339-5). *Top. Curr. Chem.* **2021**, *379*, 27.
36
36
  * Pavlo O. Dral. [MLatom: A Program Package for Quantum Chemical Research Assisted by Machine Learning](http://dx.doi.org/10.1002/jcc.26004). *J. Comput. Chem.* **2019**, *40*, 2339--2347.
37
- * Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Shuang Zhang, Lina Zhang, Arif Ullah, Quanhao Zhang, Sebastian V. Pios, Yanchi Ou, MLatom: A Package for Atomistic Simulations with Machine Learning, version 3.7.0, Xiamen University, Xiamen, China, 2013-2024.
37
+ * Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Shuang Zhang, Lina Zhang, Arif Ullah, Quanhao Zhang, Sebastian V. Pios, Yanchi Ou, MLatom: A Package for Atomistic Simulations with Machine Learning, version 3.7.1, Xiamen University, Xiamen, China, 2013-2024.
38
38
  [MLatom.com](http://mlatom.com).
39
39
 
40
40
  The citations for MLatom's interfaces and features shall be eventually
{mlatom-3.7.0 → mlatom-3.7.1}/setup.py RENAMED
@@ -43,7 +43,7 @@ with open(os.path.join(here, 'README.md')) as f:
43
43
 
44
44
  setup(
45
45
  name = pkg_name,
46
- version = "3.7.0",
46
+ version = "3.7.1",
47
47
  author = "Pavlo O. Dral",
48
48
  author_email = "admin@mlatom.com",
49
49
  license = 'MIT (modified)',
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatom.py RENAMED
@@ -4,7 +4,7 @@
4
4
  !---------------------------------------------------------------------------!
5
5
  ! !
6
6
  ! MLatom: a Package for Atomistic Simulations with Machine Learning !
7
- ! MLatom 3.7.0 !
7
+ ! MLatom 3.7.1 !
8
8
  ! @ !
9
9
  ! Xiamen Atomistic Computing Suite (XACS) !
10
10
  ! !
@@ -36,7 +36,7 @@
36
36
  ! Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Shuang Zhang, !
37
37
  ! Lina Zhang, Arif Ullah, Quanhao Zhang, Sebastian V. Pios, Yanchi Ou, !
38
38
  ! MLatom: A Package for Atomistic Simulations with Machine Learning, !
39
- ! version 3.7.0, Xiamen University, Xiamen, China, 2013-2024. !
39
+ ! version 3.7.1, Xiamen University, Xiamen, China, 2013-2024. !
40
40
  ! !
41
41
  ! The citations for MLatom's interfaces and features shall be eventually !
42
42
  ! included too. See header.py, ref.json and http://mlatom.com. !
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/al.py RENAMED
@@ -242,7 +242,7 @@ class al():
242
242
  if 'min_new_points' in kwargs:
243
243
  self.min_new_points = kwargs['min_new_points']
244
244
  else:
245
- self.min_new_points = 0.05 # Active learning is considered converged if number/partition of sampled points is less than this value
245
+ self.min_new_points = 5 # Active learning is considered converged if number/partition of sampled points is less than this value
246
246
 
247
247
  # ..max_iterations:
248
248
  if 'max_iterations' in kwargs:
{mlatom-3.7.0 → mlatom-3.7.1/src/mlatom.egg-info}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: mlatom
3
- Version: 3.7.0
3
+ Version: 3.7.1
4
4
  Summary: A Package for Atomistic Simulations with Machine Learning
5
5
  Home-page: http://mlatom.com
6
6
  Author: Pavlo O. Dral
@@ -27,7 +27,7 @@ Requires-Dist: tqdm
27
27
  # About Program
28
28
  MLatom: a Package for Atomistic Simulations with Machine Learning
29
29
 
30
- Version 3.7.0
30
+ Version 3.7.1
31
31
 
32
32
  **Official website**: http://mlatom.com/
33
33
  **Manual**: http://mlatom.com/manual/
@@ -60,7 +60,7 @@ When this Software or its derivatives are used in scientific publications, it sh
60
60
  * Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou. [MLatom 3: A Platform for Machine Learning-enhanced Computational Chemistry Simulations and Workflows](https://doi.org/10.1021/acs.jctc.3c01203). *J. Chem. Theory Comput.* **2024**, *20*, 1193--1213.
61
61
  * Pavlo O. Dral, Fuchun Ge, Bao-Xin Xue, Yi-Fan Hou, Max Pinheiro Jr, Jianxing Huang, Mario Barbatti. [MLatom 2: An Integrative Platform for Atomistic Machine Learning](http://doi.org/10.1007/s41061-021-00339-5). *Top. Curr. Chem.* **2021**, *379*, 27.
62
62
  * Pavlo O. Dral. [MLatom: A Program Package for Quantum Chemical Research Assisted by Machine Learning](http://dx.doi.org/10.1002/jcc.26004). *J. Comput. Chem.* **2019**, *40*, 2339--2347.
63
- * Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Shuang Zhang, Lina Zhang, Arif Ullah, Quanhao Zhang, Sebastian V. Pios, Yanchi Ou, MLatom: A Package for Atomistic Simulations with Machine Learning, version 3.7.0, Xiamen University, Xiamen, China, 2013-2024.
63
+ * Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Shuang Zhang, Lina Zhang, Arif Ullah, Quanhao Zhang, Sebastian V. Pios, Yanchi Ou, MLatom: A Package for Atomistic Simulations with Machine Learning, version 3.7.1, Xiamen University, Xiamen, China, 2013-2024.
64
64
  [MLatom.com](http://mlatom.com).
65
65
 
66
66
  The citations for MLatom's interfaces and features shall be eventually
{mlatom-3.7.0 → mlatom-3.7.1}/LICENSE.txt RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/setup.cfg RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLTPA.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/ML_NEA.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLatomF RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/MLtasks.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/__init__.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/aiqm1.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/al_utils.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/args_class.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/constants.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/conversions.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/cs.so RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/data.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/decorators.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/doc.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/header.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/kreg_api.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/log.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/md.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/md2vibr.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/md2vibr_cmd.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/md_cmd.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/md_parallel.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/mlatom_gui.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/mltpa/mff.txt RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/models.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/namd.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/plot.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/ref.json RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/shell_cmd.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/simulations.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/sliceData.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/stats.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/stopper.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/thermostat.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/utils.py RENAMED
File without changes
{mlatom-3.7.0 → mlatom-3.7.1}/src/mlatom/xyz.py RENAMED
File without changes