mlatom 1.2.1__tar.gz → 1.2.2__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 (20) hide show
  1. MLatom-1.2.2/MLatomF +12 -0
  2. {MLatom-1.2.1 → MLatom-1.2.2}/PKG-INFO +3 -3
  3. {MLatom-1.2.1 → MLatom-1.2.2}/setup.py +5 -3
  4. {MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom.egg-info/PKG-INFO +3 -3
  5. {MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom.egg-info/SOURCES.txt +1 -0
  6. {MLatom-1.2.1 → MLatom-1.2.2}/README.md +0 -0
  7. {MLatom-1.2.1 → MLatom-1.2.2}/mlatom +0 -0
  8. {MLatom-1.2.1 → MLatom-1.2.2}/setup.cfg +0 -0
  9. {MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom/ML-NEA.py +0 -0
  10. {MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom/MLatom.py +0 -0
  11. {MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom/MLatomF +0 -0
  12. {MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom/MLtasks.py +0 -0
  13. {MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom/__init__.py +0 -0
  14. {MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom/header.py +0 -0
  15. {MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom/interface_MLatomF.py +0 -0
  16. {MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom/ref.json +0 -0
  17. {MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom/sliceData.py +0 -0
  18. {MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom/stopper.py +0 -0
  19. {MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom.egg-info/dependency_links.txt +0 -0
  20. {MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom.egg-info/top_level.txt +0 -0
MLatom-1.2.2/MLatomF ADDED
@@ -0,0 +1,12 @@
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+ #!/bin/bash
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+ if [ -L $0 ]; then
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+ dir=`dirname $(readlink $0)`
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+ else
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+ dir=`dirname $0`
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+ fi
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+ py=$dir/python
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+ pkg_path=`$py -c 'import MLatom
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+ print(MLatom.__path__[0])
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+ '`
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+ MLatomF=$pkg_path/MLatomF
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+ $MLatomF "$@"
{MLatom-1.2.1 → MLatom-1.2.2}/PKG-INFO RENAMED
@@ -1,11 +1,11 @@
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  Metadata-Version: 1.2
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  Name: MLatom
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- Version: 1.2.1
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+ Version: 1.2.2
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  Summary: A Package for Atomistic Simulations with Machine Learning
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  Home-page: http://mlatom.com
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  Author: Pavlo O. Dral
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  Author-email: admin@mlatom.com
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- License: UNKNOWN
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+ License: CC BY-NC-ND 2.0
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  Description: # About MLatom
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  A Package for Atomistic Simulations with Machine Learning
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  This version 1.2 on pypi is a test uploaded version.
@@ -17,4 +17,4 @@ Classifier: Operating System :: POSIX :: Linux
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  Classifier: Programming Language :: Fortran
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  Classifier: Topic :: Scientific/Engineering :: Chemistry
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  Classifier: Environment :: Console
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- Requires-Python: >=3.6
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+ Requires-Python: >=3.7
{MLatom-1.2.1 → MLatom-1.2.2}/setup.py RENAMED
@@ -43,16 +43,17 @@ with open(os.path.join(here, 'README.md')) as f:
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  setup(
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  name = pkg_name,
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- version = "1.2.1",
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+ version = "1.2.2",
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  author = "Pavlo O. Dral",
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  author_email = "admin@mlatom.com",
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+ license = 'CC BY-NC-ND 2.0', # https://creativecommons.org/licenses/by-nc-nd/2.0/
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  description = "A Package for Atomistic Simulations with Machine Learning",
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  long_description = README,
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  url = "http://mlatom.com",
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- python_requires='>=3.6',
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+ python_requires='>=3.7',
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  packages = find_packages('src'),
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  package_dir = {'' : 'src'},
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- scripts = ['mlatom'],
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+ scripts = ['mlatom', 'MLatomF'],
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  package_data = {"": ['MLatomF', '*.json']},
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  classifiers = [
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  "Programming Language :: Python :: 3",
@@ -61,6 +62,7 @@ setup(
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  "Topic :: Scientific/Engineering :: Chemistry",
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  "Environment :: Console",
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  ],
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+ # install_requires = [],
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  # entry_points = {
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  # 'console_scripts' : ['mlatom=MLatom.MLatom:MLatomMainCls']
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  # }
{MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom.egg-info/PKG-INFO RENAMED
@@ -1,11 +1,11 @@
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  Metadata-Version: 1.2
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  Name: MLatom
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- Version: 1.2.1
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+ Version: 1.2.2
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  Summary: A Package for Atomistic Simulations with Machine Learning
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  Home-page: http://mlatom.com
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  Author: Pavlo O. Dral
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  Author-email: admin@mlatom.com
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- License: UNKNOWN
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+ License: CC BY-NC-ND 2.0
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  Description: # About MLatom
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  A Package for Atomistic Simulations with Machine Learning
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  This version 1.2 on pypi is a test uploaded version.
@@ -17,4 +17,4 @@ Classifier: Operating System :: POSIX :: Linux
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  Classifier: Programming Language :: Fortran
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  Classifier: Topic :: Scientific/Engineering :: Chemistry
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  Classifier: Environment :: Console
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- Requires-Python: >=3.6
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+ Requires-Python: >=3.7
{MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom.egg-info/SOURCES.txt RENAMED
@@ -1,3 +1,4 @@
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+ MLatomF
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  README.md
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  mlatom
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  setup.py
{MLatom-1.2.1 → MLatom-1.2.2}/README.md RENAMED
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{MLatom-1.2.1 → MLatom-1.2.2}/mlatom RENAMED
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{MLatom-1.2.1 → MLatom-1.2.2}/setup.cfg RENAMED
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{MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom/ML-NEA.py RENAMED
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{MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom/MLatom.py RENAMED
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{MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom/MLatomF RENAMED
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{MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom/MLtasks.py RENAMED
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{MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom/__init__.py RENAMED
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{MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom/header.py RENAMED
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{MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom/ref.json RENAMED
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{MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom/sliceData.py RENAMED
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{MLatom-1.2.1 → MLatom-1.2.2}/src/MLatom/stopper.py RENAMED
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