PyPI - mlatom - Versions diffs - 2.1.2__tar.gz → 2.2__tar.gz - Mend

mlatom 2.1.2tar.gz → 2.2tar.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 (103) hide show

{MLatom-2.1.2 → MLatom-2.2}/PKG-INFO RENAMED Viewed

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: MLatom
-Version: 2.1.2
+Version: 2.2
 Summary: A Package for Atomistic Simulations with Machine Learning
 Home-page: http://mlatom.com
 Author: Pavlo O. Dral
@@ -127,7 +127,7 @@ 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 2.1.2
+Version 2.2
 http://mlatom.com/
 Copyright (c) 2013-2022 Pavlo O. Dral
@@ -141,7 +141,7 @@ 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 2.1.2, 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 2.2, Xiamen University, Xiamen, China, 2013-2022.
 # License

{MLatom-2.1.2 → MLatom-2.2}/README.md RENAMED Viewed

@@ -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 2.1.2
+Version 2.2
 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 2.1.2, 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 2.2, Xiamen University, Xiamen, China, 2013-2022.
 # License

{MLatom-2.1.2 → MLatom-2.2}/setup.py RENAMED Viewed

@@ -43,7 +43,7 @@ with open(os.path.join(here, 'README.md')) as f:
 setup(
     name = pkg_name,
-    version = "2.1.2",
+    version = "2.2",
     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']},
+    package_data = {"": ['MLatomF', '*.json', 'cs.so', '*.pt', '*.dat', '*.txt', '*.inp', '*.saved', '*.sh']},
     classifiers = [
         "Programming Language :: Python :: 3",
         "Operating System :: POSIX :: Linux",

{MLatom-2.1.2 → MLatom-2.2}/src/MLatom/MLatom.py RENAMED Viewed

@@ -4,7 +4,7 @@
   !---------------------------------------------------------------------------!
   !                                                                           !
   !     MLatom: a Package for Atomistic Simulations with Machine Learning     !
-  !                               Version 2.1.2                               !
+  !                               Version 2.2                                 !
   !                           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 2.1.2, Xiamen University, Xiamen, China, 2013-2022                !
+  ! version 2.2, Xiamen University, Xiamen, China, 2013-2022                  !
   !                                                                           !
   !---------------------------------------------------------------------------!

{MLatom-2.1.2 → MLatom-2.2}/src/MLatom/MLatomF_src/MLatomF.f90 RENAMED Viewed

@@ -2,7 +2,7 @@
   !---------------------------------------------------------------------------!
   !                                                                           !
   !     MLatom: a Package for Atomistic Simulations with Machine Learning     !
-  !                             Version 2.1.2                                 !
+  !                               Version 2.2                                 !
   !                           http://mlatom.com/                              !
   !                                                                           !
   !                  Copyright (c) 2013-2022 Pavlo O. Dral                    !
@@ -29,7 +29,7 @@
   !                                                                           !
   ! Pavlo O. Dral, Bao-Xin Xue, Fuchun Ge, Yi-Fan Hou,                        !
   ! MLatom: A Package for Atomistic Simulations with Machine Learning         !
-  ! version 2.1.2, Xiamen University, Xiamen, China, 2013-2022                !
+  ! version 2.2, Xiamen University, Xiamen, China, 2013-2022                  !
   !                                                                           !
   !---------------------------------------------------------------------------!

{MLatom-2.1.2 → MLatom-2.2}/src/MLatom/README RENAMED Viewed

@@ -15,7 +15,7 @@ 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 2.1.2, 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 2.2, Xiamen University, Xiamen, China, 2013-2022.
 In addition to above citations in the published work, the users have to cite the relevant literature for the MLatom features used. Examples of suggested citations are provided on http://mlatom.com/features page in form of web links and in the output of MLatom.

{MLatom-2.1.2 → MLatom-2.2}/src/MLatom/example/mlatom.saved RENAMED Viewed

@@ -3,14 +3,16 @@
   !---------------------------------------------------------------------------!
   !                                                                           !
   !     MLatom: a Package for Atomistic Simulations with Machine Learning     !
-  !                               Version 2.0                                 !
+  !                               Version 2.2                                 !
   !                           http://mlatom.com/                              !
   !                                                                           !
-  !                  Copyright (c) 2013-2021 Pavlo O. Dral                    !
+  !                  Copyright (c) 2013-2022 Pavlo O. Dral                    !
   !                           http://dr-dral.com/                             !
   !                                                                           !
-  ! All rights reserved. No part of MLatom may be used, published or          !
-  ! redistributed without written permission by Pavlo Dral.                   !
+  ! All rights reserved. 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.                                              !
   !                                                                           !
   ! The above copyright notice and this permission notice shall be included   !
   ! in all copies or substantial portions of the Software.                    !
@@ -26,19 +28,20 @@
   !                                Cite as:                                   !
   ! Pavlo O. Dral, J. Comput. Chem. 2019, 40, 2339-2347                       !
   ! Pavlo O. Dral, Fuchun Ge, Bao-Xin Xue, Yi-Fan Hou, Max Pinheiro Jr,       !
-  ! Jianxing Huang, Mario Barbatti, Top. Curr. Chem. 2021, 379, 27
+  ! Jianxing Huang, Mario Barbatti, Top. Curr. Chem. 2021, 379, 27            !
   !                                                                           !
-  ! Pavlo O. Dral, Bao-Xin Xue, Fuchun Ge, Yi-Fan Hou, Max Pinheiro Jr,       !
+  ! 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 2.0, Xiamen University, Xiamen, China, 2013-2021                  !
+  ! version 2.2, Xiamen University, Xiamen, China, 2013-2022                  !
   !                                                                           !
   !---------------------------------------------------------------------------!
  ==============================================================================
- MLatom started on 10.09.2021 at 08:33:54
+ MLatom started on 18.04.2022 at 12:20:53
         with the following options:
-        ../bin/MLatom.py mlatom.inp
+        ../MLatom.py mlatom.inp
         Input file content:
  ______________________________________________________________________________
@@ -72,6 +75,7 @@ iTrainIn=itrain.dat iTestIn=itest.dat iSubtrainIn=isubtrain.dat iValidateIn=ival
    J. Chem. Theory Comput. 2015, 11, 2087
  ******************************************************************************
+> /home/dral/soft/MLatom/releases/MLatom2.0_rev433_20210219/delete/bla/MLatom_v2.2/MLatomF estAccMLmodel XfileIn=R_451.dat YestFile=corr_ML_451.dat Ntrain=17 Nsubtrain=13 iTrainIn=itrain.dat iTestIn=itest.dat iSubtrainIn=isubtrain.dat iValidateIn=ivalidate.dat sampling=user-defined kernel=Gaussian sigma=opt lgSigmaL=-10 lgSigmaH=10 lambda=opt lgLambdaL=-40 lgOptDepth=2 NlgSigma=11 Yfile=E_FCI_451-E_UHF_451.dat
   !---------------------------------------------------------------------------!
   ! MLatomF: Fortran + OpenMP part of MLatom                                  !
@@ -79,7 +83,7 @@ iTrainIn=itrain.dat iTestIn=itest.dat iSubtrainIn=isubtrain.dat iValidateIn=ival
   !---------------------------------------------------------------------------!
- MLatomF started on 10.09.2021 at 08:33:54
+ MLatomF started on 18.04.2022 at 12:20:53
  ___________________________________________________________
@@ -121,6 +125,7 @@ iTrainIn=itrain.dat iTestIn=itest.dat iSubtrainIn=isubtrain.dat iValidateIn=ival
         NlgSigma:          11
         lgSigmaL:          -10
         lgSigmaH:          10
+      prior:               0
     Program run options:
       Cholesky decomposition
                            calculate and store kernel matrix
@@ -234,12 +239,12 @@ iTrainIn=itrain.dat iTestIn=itest.dat iSubtrainIn=isubtrain.dat iValidateIn=ival
      reference value =          -0.1212101000000
- Wall-clock time:       0.08 sec
+ Wall-clock time:       0.06 sec
- MLatomF terminated on 10.09.2021 at 08:33:54
+ MLatomF terminated on 18.04.2022 at 12:20:53
  ==============================================================================
  Wall-clock time: 0.10 s (0.00 min, 0.00 hours)
- MLatom terminated on 10.09.2021 at 08:33:54
+ MLatom terminated on 18.04.2022 at 12:20:53
  ==============================================================================

{MLatom-2.1.2 → MLatom-2.2}/src/MLatom/example/test.sh RENAMED Viewed

@@ -4,7 +4,7 @@
 # ok with a compilation of MLatom
 #
-mlatom='../bin/MLatom.py'
+mlatom='../MLatom.py' # You may need to adapt it to the path with MLatom.py (if you install from zipped file) or mlatom (if you install via pip)
 rm -f corr_ML_451.dat E_D-ML_451.dat E_FCI_451-E_UHF_451.dat
 $mlatom mlatom.inp > mlatom.out

MLatom-2.2/src/MLatom/interfaces/TorchANI/__init__.py ADDED Viewed

File without changes

MLatom-2.2/src/MLatom/interfaces/__init__.py ADDED Viewed

File without changes

MLatom-2.2/src/MLatom/interfaces/sGDML/__init__.py ADDED Viewed

File without changes

{MLatom-2.1.2 → MLatom-2.2}/src/MLatom.egg-info/PKG-INFO RENAMED Viewed

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: MLatom
-Version: 2.1.2
+Version: 2.2
 Summary: A Package for Atomistic Simulations with Machine Learning
 Home-page: http://mlatom.com
 Author: Pavlo O. Dral
@@ -127,7 +127,7 @@ 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 2.1.2
+Version 2.2
 http://mlatom.com/
 Copyright (c) 2013-2022 Pavlo O. Dral
@@ -141,7 +141,7 @@ 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 2.1.2, 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 2.2, Xiamen University, Xiamen, China, 2013-2022.
 # License

{MLatom-2.1.2 → MLatom-2.2}/src/MLatom.egg-info/SOURCES.txt RENAMED Viewed

@@ -52,6 +52,7 @@ src/MLatom/MLatomF_src/stopper.f90
 src/MLatom/MLatomF_src/strings.f90
 src/MLatom/MLatomF_src/timing.f90
 src/MLatom/MLatomF_src/types.f90
+src/MLatom/aiqm1_model/__init__.py
 src/MLatom/aiqm1_model/aiqm1_cc_cv0.pt
 src/MLatom/aiqm1_model/aiqm1_cc_cv1.pt
 src/MLatom/aiqm1_model/aiqm1_cc_cv2.pt
@@ -68,10 +69,12 @@ src/MLatom/aiqm1_model/aiqm1_dft_cv4.pt
 src/MLatom/aiqm1_model/aiqm1_dft_cv5.pt
 src/MLatom/aiqm1_model/aiqm1_dft_cv6.pt
 src/MLatom/aiqm1_model/aiqm1_dft_cv7.pt
+src/MLatom/documentation/__init__.py
 src/MLatom/documentation/installation.txt
 src/MLatom/example/E_FCI_451.dat
 src/MLatom/example/E_UHF_451.dat
 src/MLatom/example/R_451.dat
+src/MLatom/example/__init__.py
 src/MLatom/example/isubtrain.dat
 src/MLatom/example/itest.dat
 src/MLatom/example/itrain.dat