mlatom 1.2.1__tar.gz

MLatom-1.2.1/PKG-INFO

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+Metadata-Version: 1.2
+Name: MLatom
+Version: 1.2.1
+Summary: A Package for Atomistic Simulations with Machine Learning
+Home-page: http://mlatom.com
+Author: Pavlo O. Dral
+Author-email: admin@mlatom.com
+License: UNKNOWN
+Description: # About MLatom
+        A Package for Atomistic Simulations with Machine Learning
+        This version 1.2 on pypi is a test uploaded version.
+        
+        
+Platform: UNKNOWN
+Classifier: Programming Language :: Python :: 3
+Classifier: Operating System :: POSIX :: Linux
+Classifier: Programming Language :: Fortran
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Classifier: Environment :: Console
+Requires-Python: >=3.6

MLatom-1.2.1/README.md

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+# About MLatom
+A Package for Atomistic Simulations with Machine Learning
+This version 1.2 on pypi is a test uploaded version.
+

MLatom-1.2.1/mlatom

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+#!/bin/bash
+if [ -L $0 ]; then
+    dir=`dirname $(readlink $0)`
+else
+    dir=`dirname $0`
+fi
+py=$dir/python
+pkg_path=`$py -c 'import MLatom
+print(MLatom.__path__[0])
+'`
+mlatom_py=$pkg_path/MLatom.py
+$py $mlatom_py "$@"

MLatom-1.2.1/setup.cfg

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+[egg_info]
+tag_build = 
+tag_date = 0
+

MLatom-1.2.1/setup.py

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+from setuptools import setup, find_packages
+from setuptools.command.install_scripts import install_scripts
+from contextlib import suppress
+from pathlib import Path
+import os
+import sys
+
+pkg_name = "MLatom"
+mlatom_script = 'mlatom'
+site_pkg = ''
+def modify_mlatom_script(script_path: str):
+    global site_pkg
+    for path in sys.path:
+        with suppress(BaseException):
+            for path_dir in os.listdir(path):
+                if pkg_name in path_dir:
+                    site_pkg = path
+                    print(site_pkg)
+    MLatom_py_file = os.path.join(site_pkg, pkg_name, 'MLatom.py')
+    content = f"""#!/bin/bash
+    export mlatom='{MLatom_py_file}'
+    $mlatom "$@"
+    """
+    with open(script_path, 'w') as f:
+        f.write(content)
+
+def chmod_py(path):
+    for py_file in Path(path).glob('*.py'):
+        py_file.chmod(0o755)
+
+class InstallScripts(install_scripts):
+    def run(self):
+        install_scripts.run(self)
+
+        # Rename some script files
+        for script in self.get_outputs():
+            if script.endswith('mlatom'):
+                modify_mlatom_script(script)
+
+here = os.path.abspath(os.path.dirname(__file__))
+with open(os.path.join(here, 'README.md')) as f:
+    README = f.read()
+
+setup(
+    name = pkg_name,
+    version = "1.2.1",
+    author = "Pavlo O. Dral",
+    author_email = "admin@mlatom.com",
+    description = "A Package for Atomistic Simulations with Machine Learning",
+    long_description = README,
+    url = "http://mlatom.com",
+    python_requires='>=3.6',
+    packages = find_packages('src'),
+    package_dir = {'' : 'src'},
+    scripts = ['mlatom'],
+    package_data = {"": ['MLatomF', '*.json']},
+    classifiers = [
+        "Programming Language :: Python :: 3",
+        "Operating System :: POSIX :: Linux",
+        "Programming Language :: Fortran",
+        "Topic :: Scientific/Engineering :: Chemistry",
+        "Environment :: Console",
+    ],
+    # entry_points = {
+    #     'console_scripts' : ['mlatom=MLatom.MLatom:MLatomMainCls']
+    # }
+    # cmdclass = {
+    #     "install_scripts": InstallScripts
+    # }
+)
+
+# bin_path = os.path.dirname(sys.executable)
+# modify_mlatom_script(os.path.join(bin_path, mlatom_script))
+# chmod_py(os.path.join(site_pkg, pkg_name))