mlatom 2.2__tar.gz → 2.3__tar.gz

{MLatom-2.2 → MLatom-2.3}/PKG-INFO

@@ -1,12 +1,11 @@
 Metadata-Version: 2.1
 Name: MLatom
-Version: 2.2
+Version: 2.3
 Summary: A Package for Atomistic Simulations with Machine Learning
 Home-page: http://mlatom.com
 Author: Pavlo O. Dral
 Author-email: admin@mlatom.com
 License: CC BY-NC-ND 4.0
-Platform: UNKNOWN
 Classifier: Programming Language :: Python :: 3
 Classifier: Operating System :: POSIX :: Linux
 Classifier: Programming Language :: Fortran
@@ -127,7 +126,7 @@ MLatom also provides interfaces to some third-party software where extra ML mode
 
 # About Program
 MLatom: a Package for Atomistic Simulations with Machine Learning    
-Version 2.2
+Version 2.3
 http://mlatom.com/                             
                                                                            
 Copyright (c) 2013-2022 Pavlo O. Dral                   
@@ -141,7 +140,7 @@ Cite as:
 
 1. Pavlo O. Dral, J. Comput. Chem. 2019, 40, 2339-2347             
 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              
-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 2.2, Xiamen University, Xiamen, China, 2013-2022.               
+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.               
 
 
 # License
@@ -149,5 +148,3 @@ Cite as:
 This work is licensed under the [Attribution-NonCommercial-NoDerivatives 4.0 International](http://creativecommons.org/licenses/by-nc-nd/4.0/) license. See LICENSE.CC-BY-NC-ND-4.0.
 
 <a rel="license" href="http://creativecommons.org/licenses/by-nc-nd/4.0/"><img alt="Creative Commons License" style="border-width:0" src="https://i.creativecommons.org/l/by-nc-nd/4.0/88x31.png" /></a>
-
-

{MLatom-2.2 → MLatom-2.3}/README.md

@@ -109,7 +109,7 @@ MLatom also provides interfaces to some third-party software where extra ML mode
 
 # About Program
 MLatom: a Package for Atomistic Simulations with Machine Learning    
-Version 2.2
+Version 2.3
 http://mlatom.com/                             
                                                                            
 Copyright (c) 2013-2022 Pavlo O. Dral                   
@@ -123,7 +123,7 @@ Cite as:
 
 1. Pavlo O. Dral, J. Comput. Chem. 2019, 40, 2339-2347             
 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              
-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 2.2, Xiamen University, Xiamen, China, 2013-2022.               
+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.               
 
 
 # License

{MLatom-2.2 → MLatom-2.3}/setup.py

@@ -43,7 +43,7 @@ with open(os.path.join(here, 'README.md')) as f:
 
 setup(
     name = pkg_name,
-    version = "2.2",
+    version = "2.3",
     author = "Pavlo O. Dral",
     author_email = "admin@mlatom.com",
     license = 'CC BY-NC-ND 4.0',  # https://creativecommons.org/licenses/by-nc-nd/4.0/
@@ -55,7 +55,7 @@ setup(
     packages = find_packages('src'),
     package_dir = {'' : 'src'},
     # scripts = ['mlatom', 'MLatomF'],
-    package_data = {"": ['MLatomF', '*.json', 'cs.so', '*.pt', '*.dat', '*.txt', '*.inp', '*.saved', '*.sh']},
+    package_data = {"": ['MLatomF', 'README', '*.json', 'cs.so', '*.cpp', '*.pt', '*.dat', '*.txt', '*.inp', '*.f90', 'Makefile', 'Makefile.intel', '*.saved', '*.sh']},
     classifiers = [
         "Programming Language :: Python :: 3",
         "Operating System :: POSIX :: Linux",

{MLatom-2.2 → MLatom-2.3}/src/MLatom/MLatom.py

@@ -4,7 +4,7 @@
   !---------------------------------------------------------------------------!
   !                                                                           !
   !     MLatom: a Package for Atomistic Simulations with Machine Learning     !
-  !                               Version 2.2                                 !
+  !                              Version 2.3                                  !
   !                           http://mlatom.com/                              !
   !                                                                           !
   !                  Copyright (c) 2013-2022 Pavlo O. Dral                    !
@@ -34,7 +34,7 @@
   ! 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 2.2, Xiamen University, Xiamen, China, 2013-2022                  !
+  ! version 2.2.1, Xiamen University, Xiamen, China, 2013-2022                !
   !                                                                           !  
   !---------------------------------------------------------------------------!