diff --git a/README.md b/README.md new file mode 100644 index 0000000..5cc24de --- /dev/null +++ b/README.md @@ -0,0 +1,44 @@ +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! diff --git a/README.rst b/README.rst deleted file mode 100644 index 6bf05b7..0000000 --- a/README.rst +++ /dev/null @@ -1,39 +0,0 @@ -.. image:: https://github.com/khsrali/LTB-Symm/blob/main/docs/source/logo_V_0.1.png?raw=true - :width: 1200 - -.. .. include:: https://github.com/khsrali/LTB-Symm/blob/main/docs/source/home.rst?raw=true - - -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: - #. Coordinate of atoms/orbitals, e.g. lammpstrj, XYZ - #. 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! diff --git a/dist/LTB-Symm-1.0.0.tar.gz b/dist/LTB-Symm-1.0.0.tar.gz new file mode 100644 index 0000000..c68979d Binary files /dev/null and b/dist/LTB-Symm-1.0.0.tar.gz differ diff --git a/dist/LTB-Symm-1.0.1.tar.gz b/dist/LTB-Symm-1.0.1.tar.gz new file mode 100644 index 0000000..7f0c159 Binary files /dev/null and b/dist/LTB-Symm-1.0.1.tar.gz differ diff --git a/dist/LTB-Symm-1.0.2.tar.gz b/dist/LTB-Symm-1.0.2.tar.gz new file mode 100644 index 0000000..78ae130 Binary files /dev/null and b/dist/LTB-Symm-1.0.2.tar.gz differ diff --git a/setup.py b/setup.py index 9c5dd50..d99823f 100644 --- a/setup.py +++ b/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='khsrali@gmail.com', + 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', ], ) + + diff --git a/src/ltb-symm/__init__.py b/src/ltbsymm/__init__.py similarity index 100% rename from src/ltb-symm/__init__.py rename to src/ltbsymm/__init__.py diff --git a/src/ltb-symm/configuration.py b/src/ltbsymm/configuration.py similarity index 100% rename from src/ltb-symm/configuration.py rename to src/ltbsymm/configuration.py diff --git a/src/ltb-symm/misc.py b/src/ltbsymm/misc.py similarity index 100% rename from src/ltb-symm/misc.py rename to src/ltbsymm/misc.py diff --git a/src/ltb-symm/symmetry.py b/src/ltbsymm/symmetry.py similarity index 100% rename from src/ltb-symm/symmetry.py rename to src/ltbsymm/symmetry.py diff --git a/src/ltb-symm/tightbinding.py b/src/ltbsymm/tightbinding.py similarity index 100% rename from src/ltb-symm/tightbinding.py rename to src/ltbsymm/tightbinding.py