mlatom 3.17.2__tar.gz → 3.18.0__tar.gz

{mlatom-3.17.2/src/mlatom.egg-info → mlatom-3.18.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: mlatom
-Version: 3.17.2
+Version: 3.18.0
 Summary: A Package for AI-enhanced computational chemistry
 Home-page: http://mlatom.com
 Author: Pavlo O. Dral
@@ -14,11 +14,20 @@ Classifier: Environment :: Console
 Requires-Python: >=3.8
 Description-Content-Type: text/markdown
 License-File: LICENSE.txt
+Requires-Dist: numpy
+Requires-Dist: scipy
+Requires-Dist: h5py
+Requires-Dist: pyh5md
+Requires-Dist: torch
+Requires-Dist: torchani
+Requires-Dist: matplotlib
+Requires-Dist: statsmodels
+Requires-Dist: tqdm
 
 # About Program
 MLatom: a Package for Atomistic Simulations with Machine Learning
 
-Version 3.17.2
+Version 3.18.0
 
 **Official website**: http://mlatom.com/    
 **Documentation**: http://mlatom.com/docs/                     
@@ -47,8 +56,7 @@ When this Software or its derivatives are used in scientific publications, it sh
 * 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.                                                                                               
 * 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.       
 * 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.                                                                                      
-* Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Bao-Xin Xue, Mikolaj Martyka, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Shuang Zhang, Lina Zhang, Arif Ullah, Quanhao Zhang, Sebastian V. Pios, Yanchi Ou, Matheus O. Bispo, Vignesh B. Kumar, Xin-Yu Tong, MLatom: A Package for Atomistic Simulations with Machine Learning,  version 3.17.2, Xiamen University, Xiamen, China, 2013-2024.
-  [MLatom.com](http://mlatom.com).
+* Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Yuxinxin Chen, Peikun Zheng, Bao-Xin Xue, Mikolaj Martyka, Lina Zhang, Jakub Martinka, Quanhao Zhang, Xin-Yu Tong, Arif Ullah, Sebastian V. Pios, Vignesh B. Kumar, Yanchi Ou, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Shuang Zhang, Matheus O. Bispo, MLatom: A Package for Atomistic Simulations with Machine Learning,  version 3.18.0, Xiamen University, Xiamen, China, 2013-2025. [MLatom.com](http://mlatom.com).
                                                                       
 The citations for MLatom's interfaces and features shall be eventually
 included too. See program output, header.py, ref.json, and [MLatom.com](http://mlatom.com).          
@@ -96,8 +104,8 @@ Citations mentioned above should be included. For convenience, below we provide
     }
 
     @misc{MLatomProg,
-    author = {Dral, Pavlo O. and Ge, Fuchun and Hou, Yi-Fan and Zheng, Peikun and Chen, Yuxinxin and Xue, Bao-Xin and Martyka, Mikolaj and Pinheiro Jr, Max and Su, Yuming and Dai, Yiheng and Chen, Yangtao and Zhang, Shuang and Zhang, Lina and Ullah, Arif and Zhang, Quanhao and Pios, Sebastian V. and Ou, Yanchi and Bispo, Matheus O. and Kumar, Vignesh B. and Tong, Xin-Yu},
+    author = {Dral, Pavlo O. and Ge, Fuchun and Hou, Yi-Fan and Chen, Yuxinxin and Zheng, Peikun and Xue, Bao-Xin and Martyka, Mikolaj and Zhang, Lina and Martinka, Jakub and Zhang, Quanhao and Tong, Xin-Yu and Ullah, Arif and Pios, Sebastian V. and Kumar, Vignesh B. and Ou, Yanchi and Jr, Max Pinheiro and Su, Yuming and Dai, Yiheng and Chen, Yangtao and Zhang, Shuang and Bispo, Matheus O.},
     title = {MLatom: A Package for Atomistic Simulations with Machine Learning},
-    year = {2013--2024},
+    year = {2013--2025},
     type = {Computer Program}
     }

{mlatom-3.17.2 → mlatom-3.18.0}/README.md

@@ -1,7 +1,7 @@
 # About Program
 MLatom: a Package for Atomistic Simulations with Machine Learning
 
-Version 3.17.2
+Version 3.18.0
 
 **Official website**: http://mlatom.com/    
 **Documentation**: http://mlatom.com/docs/                     
@@ -30,8 +30,7 @@ When this Software or its derivatives are used in scientific publications, it sh
 * 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.                                                                                               
 * 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.       
 * 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.                                                                                      
-* Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Bao-Xin Xue, Mikolaj Martyka, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Shuang Zhang, Lina Zhang, Arif Ullah, Quanhao Zhang, Sebastian V. Pios, Yanchi Ou, Matheus O. Bispo, Vignesh B. Kumar, Xin-Yu Tong, MLatom: A Package for Atomistic Simulations with Machine Learning,  version 3.17.2, Xiamen University, Xiamen, China, 2013-2024.
-  [MLatom.com](http://mlatom.com).
+* Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Yuxinxin Chen, Peikun Zheng, Bao-Xin Xue, Mikolaj Martyka, Lina Zhang, Jakub Martinka, Quanhao Zhang, Xin-Yu Tong, Arif Ullah, Sebastian V. Pios, Vignesh B. Kumar, Yanchi Ou, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Shuang Zhang, Matheus O. Bispo, MLatom: A Package for Atomistic Simulations with Machine Learning,  version 3.18.0, Xiamen University, Xiamen, China, 2013-2025. [MLatom.com](http://mlatom.com).
                                                                       
 The citations for MLatom's interfaces and features shall be eventually
 included too. See program output, header.py, ref.json, and [MLatom.com](http://mlatom.com).          
@@ -79,8 +78,8 @@ Citations mentioned above should be included. For convenience, below we provide
     }
 
     @misc{MLatomProg,
-    author = {Dral, Pavlo O. and Ge, Fuchun and Hou, Yi-Fan and Zheng, Peikun and Chen, Yuxinxin and Xue, Bao-Xin and Martyka, Mikolaj and Pinheiro Jr, Max and Su, Yuming and Dai, Yiheng and Chen, Yangtao and Zhang, Shuang and Zhang, Lina and Ullah, Arif and Zhang, Quanhao and Pios, Sebastian V. and Ou, Yanchi and Bispo, Matheus O. and Kumar, Vignesh B. and Tong, Xin-Yu},
+    author = {Dral, Pavlo O. and Ge, Fuchun and Hou, Yi-Fan and Chen, Yuxinxin and Zheng, Peikun and Xue, Bao-Xin and Martyka, Mikolaj and Zhang, Lina and Martinka, Jakub and Zhang, Quanhao and Tong, Xin-Yu and Ullah, Arif and Pios, Sebastian V. and Kumar, Vignesh B. and Ou, Yanchi and Jr, Max Pinheiro and Su, Yuming and Dai, Yiheng and Chen, Yangtao and Zhang, Shuang and Bispo, Matheus O.},
     title = {MLatom: A Package for Atomistic Simulations with Machine Learning},
-    year = {2013--2024},
+    year = {2013--2025},
     type = {Computer Program}
     }

{mlatom-3.17.2 → mlatom-3.18.0}/setup.py

@@ -43,7 +43,7 @@ with open(os.path.join(here, 'README.md')) as f:
 
 setup(
     name = pkg_name,
-    version = "3.17.2",
+    version = "3.18.0",
     author = "Pavlo O. Dral",
     author_email = "admin@mlatom.com",
     license = 'MIT (modified)',
@@ -55,7 +55,7 @@ setup(
     packages = find_packages('src'),
     package_dir = {'' : 'src'},
     # scripts = ['mlatom', 'MLatomF'],
-    package_data = {"": ['MLatomF', 'xtb', 'README', '*.json', '*.so', '*.cpp', '*.pt', '*.dat', '*.txt', '*.pkl', '*.inp', '*.f90', 'Makefile', 'Makefile.intel', '*.saved', '*.sh']},
+    package_data = {"": ['MLatomF', 'xtb', 'README', '*.json', '*.so', '*.cpp', '*.pt', '*.dat', '*.txt', '*.pkl', '*.inp', '*.f90', 'Makefile', 'Makefile.intel', '*.saved', '*.sh', '*.jl']},
     classifiers = [
         "Programming Language :: Python :: 3",
         "Operating System :: POSIX :: Linux",