mlatom 3.18.1__tar.gz → 3.18.2__tar.gz

{mlatom-3.18.1/src/mlatom.egg-info → mlatom-3.18.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: mlatom
-Version: 3.18.1
+Version: 3.18.2
 Summary: A Package for AI-enhanced computational chemistry
 Home-page: http://mlatom.com
 Author: Pavlo O. Dral
@@ -27,7 +27,7 @@ Requires-Dist: tqdm
 # About Program
 MLatom: a Package for Atomistic Simulations with Machine Learning
 
-Version 3.18.1
+Version 3.18.2
 
 **Official website**: http://mlatom.com/    
 **Documentation**: http://mlatom.com/docs/                     
@@ -56,7 +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, 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 3.18.1, Xiamen University, Xiamen, China, 2013-2025. [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 3.18.2, 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).          

{mlatom-3.18.1 → mlatom-3.18.2}/README.md

@@ -1,7 +1,7 @@
 # About Program
 MLatom: a Package for Atomistic Simulations with Machine Learning
 
-Version 3.18.1
+Version 3.18.2
 
 **Official website**: http://mlatom.com/    
 **Documentation**: http://mlatom.com/docs/                     
@@ -30,7 +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, 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 3.18.1, Xiamen University, Xiamen, China, 2013-2025. [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 3.18.2, 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).          

{mlatom-3.18.1 → mlatom-3.18.2}/setup.py

@@ -43,7 +43,7 @@ with open(os.path.join(here, 'README.md')) as f:
 
 setup(
     name = pkg_name,
-    version = "3.18.1",
+    version = "3.18.2",
     author = "Pavlo O. Dral",
     author_email = "admin@mlatom.com",
     license = 'MIT (modified)',

{mlatom-3.18.1 → mlatom-3.18.2}/src/mlatom/MLatom.py

@@ -4,7 +4,7 @@
   !---------------------------------------------------------------------------!
   !                                                                           !
   !     MLatom: a Package for Atomistic Simulations with Machine Learning     !
-  !                             MLatom 3.18.1                                 !
+  !                             MLatom 3.18.2                                 !
   !                                   @                                       !
   !                 Xiamen Atomistic Computing Suite (XACS)                   !
   !                                                                           !
@@ -38,7 +38,7 @@
   ! Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Shuang Zhang,       !
   ! Matheus O. Bispo                                                          !
   ! MLatom: A Package for Atomistic Simulations with Machine Learning,        !
-  ! version 3.18.1, Xiamen University, Xiamen, China, 2013-2025.              !
+  ! version 3.18.2, Xiamen University, Xiamen, China, 2013-2025.              !
   !                                                                           !
   ! The citations for MLatom's interfaces and features shall be eventually    !
   ! included too. See header.py, ref.json and http://mlatom.com.              !

{mlatom-3.18.1 → mlatom-3.18.2}/src/mlatom/__init__.py

@@ -5,11 +5,11 @@ from .simulations import optimize_geometry, irc, freq, thermochemistry, md, gene
 from .data import atom, molecule, molecular_database
 from .models import kreg, ani, msani
 from .models import methods, aiqm1, aiqm2, dens, ani_methods, aimnet2_methods, gaussian_methods, pyscf_methods, orca_methods, turbomole_methods, mndo_methods, sparrow_methods, xtb_methods, dftbplus_methods, columbus_methods, dftd3_methods, dftd4_methods
+from .models import MDtrajNet
 from . import al_utils
 from .al import al
 from .gap_md import gap_md, gap_model
 # add-ons
 from .models import uaiqm, omnip2x, vecmsani
-from .EEEDDDD import EEEDDDD as MDtrajNet
 
-__version__ = '3.18.1'
+__version__ = '3.18.2'

{mlatom-3.18.1 → mlatom-3.18.2}/src/mlatom/models.py

@@ -588,6 +588,13 @@ def mace(**kwargs):
     from .interfaces.mace_interface import mace
     return mace(**kwargs)
 
+def MDtrajNet(**kwargs):
+    '''
+    Returns an EEEDDDD model object (see :class:`mlatom.EEEDDDD.EEEDDDD`).
+    '''
+    from .EEEDDDD import EEEDDDD 
+    return EEEDDDD(**kwargs)
+
 from .addons.uaiqm.uaiqm             import uaiqm
 from .addons.omnip2x.omnip2x         import omnip2x
 from .addons.omnip2x.vecmsani        import vecmsani

{mlatom-3.18.1 → mlatom-3.18.2/src/mlatom.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: mlatom
-Version: 3.18.1
+Version: 3.18.2
 Summary: A Package for AI-enhanced computational chemistry
 Home-page: http://mlatom.com
 Author: Pavlo O. Dral
@@ -27,7 +27,7 @@ Requires-Dist: tqdm
 # About Program
 MLatom: a Package for Atomistic Simulations with Machine Learning
 
-Version 3.18.1
+Version 3.18.2
 
 **Official website**: http://mlatom.com/    
 **Documentation**: http://mlatom.com/docs/                     
@@ -56,7 +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, 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 3.18.1, Xiamen University, Xiamen, China, 2013-2025. [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 3.18.2, 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).