src files upl

README.md

@@ -0,0 +1,44 @@
+<img
+src="https://github.com/khsrali/LTB-Symm/blob/main/docs/source/logo_V_0.1.png?raw=true"
+width="1200" alt="image" />
+
+# What is LTB-Symm?
+
+LTB-Symm is a publicly available code for large scale tight-binding (TB)
+calculation of 2D materials. Moreover it is also able to check
+topological symmetries of wave functions.
+
+# For who is LTB-Symm?
+
+LTB-Symm is an ideal choice for researchers looking for a ready-to-use,
+easy-to-modify, and MPI-implemented TB code for large scale structures.
+Up to 1 (0.1) Milions atoms for limited (vast) K-points, is easily
+managable.
+
+All input needed are:  
+1.  Coordinate of atoms/orbitals, e.g. lammpstrj, XYZ
+2.  Functional form of Hamiltoninan
+
+And possible outputs are:  
+-   Bands structure,
+-   Density of States,
+-   Check topological symmetries of wave functions.
+-   Shape of the wavefunction
+
+# Why LTB-Symm?
+
+Because:  
+-   MPI implemented, able to run on HPC clusters.
+
+-   Object Oriented, easy to modify for multi purpose.
+
+-   Ideal for 2D materials, e.g. graphene, MoS2
+
+-   Many routings are automated. For instance no worries about:  
+    -   Indices of atoms,
+    -   Detecting neghibors withing a cutoff,
+    -   Periodic boundary condition,
+    -   Orientation of orbitals like local normal vercors
+
+\* Simply because there is no other open-source code that we know of.
+That is why we wrote this code!

setup.py

@@ -1,25 +1,35 @@
-#from setuptools import setup, find_packages
-from distutils.core import setup
-
+from setuptools import setup, find_packages
 
 setup(
     name='LTB-Symm',
-    version='0.1',
+    version='1.0.2',
     license='GNU under General Public License v3.0',
     author="Ali Khosravi, Andrea Silva",
     author_email='[email protected]',
+    description='Large Scale Tight Binding + Symmetries',
+    long_description=open('README.md').read(),
     packages=find_packages('src'),
     package_dir={'': 'src'},
+    python_requires='>=3.6',
     url='https://github.com/khsrali/LTB-Symm',
-    keywords=' tight-binding and wave function symmetries',
+    keywords=' tight binding and wave function symmetries',
+    classifiers=[
+    'Development Status :: 4 - Beta',
+    'Intended Audience :: Science/Research',
+    'Topic :: Scientific/Engineering :: Physics',
+    'License :: OSI Approved :: GNU General Public License v3 (GPLv3)',
+    'Programming Language :: Python :: 3.7',
+    'Programming Language :: Python :: 3.8',
+    ],
     install_requires=[
           'numpy',
           'scipy',
           'matplotlib',
           'mpi4py',
           'tqdm',
-          'spglib',
           'primme',
       ],
 
 ) 
+
+