TB2J 0.9.0__tar.gz → 0.9.0.1__tar.gz

{TB2J-0.9.0 → TB2J-0.9.0.1}/PKG-INFO

@@ -1,12 +1,10 @@
 Metadata-Version: 2.1
 Name: TB2J
-Version: 0.9.0
+Version: 0.9.0.1
 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
-Home-page: UNKNOWN
 Author: Xu He
 Author-email: mailhexu@gmail.com
 License: BSD-2-clause
-Platform: UNKNOWN
 Classifier: Development Status :: 3 - Alpha
 Classifier: Programming Language :: Python :: 3
 Classifier: Operating System :: OS Independent
@@ -16,6 +14,13 @@ Classifier: Topic :: Scientific/Engineering :: Physics
 Classifier: License :: OSI Approved :: BSD License
 Requires-Python: >=3.6
 License-File: LICENSE
+Requires-Dist: numpy>1.16.5
+Requires-Dist: scipy
+Requires-Dist: matplotlib
+Requires-Dist: ase>=3.19
+Requires-Dist: tqdm
+Requires-Dist: pathos
+Requires-Dist: packaging>=20.0
+Requires-Dist: pre-commit
 
 TB2J is a Python package aimed to compute automatically the magnetic interactions (superexchange  and Dzyaloshinskii-Moriya) between atoms of magnetic crystals from DFT Hamiltonian based on Wannier functions or Linear combination of atomic orbitals. It uses the Green's function method and take the local rigid spin rotation as a perturbation. The package can take the output from Wannier90, which is interfaced with many density functional theory codes or from codes based on localised orbitals. A minimal user input is needed, which allows for an easily integration into a high-throughput workflows. 
-

{TB2J-0.9.0 → TB2J-0.9.0.1}/README.md

@@ -7,6 +7,8 @@
 
 TB2J is a open source python package for calculating the magnetic interaction parameters in Heisenberg models from DFT. It use the magnetic force theorem and take the local rigid spin rotation as a perturbation in the Green's function method. 
 
+The TB2J project is initialized in the PhyTheMa and Nanomat teams in the University of Liege.
+
 The features include:
  - Calculates  parameters in Heisenberg model, including isotropic exchange, anisotropic exchange, Dyzanoshinskii-Moriya interaction.
  - Can use the input from many DFT codes with Wannier90, e.g. Abinit, Quantum Espresso, Siesta, VASP, etc.

TB2J-0.9.0.1/TB2J/__init__.py

@@ -0,0 +1 @@
+__version__ = "0.9.0.1"

{TB2J-0.9.0 → TB2J-0.9.0.1}/TB2J/exchange.py

@@ -345,7 +345,7 @@ class ExchangeNCL(Exchange):
         self.norb = self.G.norb
         self.nbasis = self.G.nbasis
         # self.rho = np.zeros((self.nbasis, self.nbasis), dtype=complex)
-        self.rho = self.G.get_density_matrix().real
+        self.rho = self.G.get_density_matrix()
         self.A_ijR_list = defaultdict(lambda: [])
         self.A_ijR = defaultdict(lambda: np.zeros((4, 4), dtype=complex))
         self.A_ijR_orb = dict()

{TB2J-0.9.0 → TB2J-0.9.0.1}/TB2J.egg-info/PKG-INFO

@@ -1,12 +1,10 @@
 Metadata-Version: 2.1
 Name: TB2J
-Version: 0.9.0
+Version: 0.9.0.1
 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
-Home-page: UNKNOWN
 Author: Xu He
 Author-email: mailhexu@gmail.com
 License: BSD-2-clause
-Platform: UNKNOWN
 Classifier: Development Status :: 3 - Alpha
 Classifier: Programming Language :: Python :: 3
 Classifier: Operating System :: OS Independent
@@ -16,6 +14,13 @@ Classifier: Topic :: Scientific/Engineering :: Physics
 Classifier: License :: OSI Approved :: BSD License
 Requires-Python: >=3.6
 License-File: LICENSE
+Requires-Dist: numpy>1.16.5
+Requires-Dist: scipy
+Requires-Dist: matplotlib
+Requires-Dist: ase>=3.19
+Requires-Dist: tqdm
+Requires-Dist: pathos
+Requires-Dist: packaging>=20.0
+Requires-Dist: pre-commit
 
 TB2J is a Python package aimed to compute automatically the magnetic interactions (superexchange  and Dzyaloshinskii-Moriya) between atoms of magnetic crystals from DFT Hamiltonian based on Wannier functions or Linear combination of atomic orbitals. It uses the Green's function method and take the local rigid spin rotation as a perturbation. The package can take the output from Wannier90, which is interfaced with many density functional theory codes or from codes based on localised orbitals. A minimal user input is needed, which allows for an easily integration into a high-throughput workflows. 
-

{TB2J-0.9.0 → TB2J-0.9.0.1}/setup.py

@@ -1,7 +1,7 @@
 #!/usr/bin/env python
 from setuptools import setup, find_packages
 
-__version__ = "0.9.0"
+__version__ = "0.9.0.1"
 
 long_description = """TB2J is a Python package aimed to compute automatically the magnetic interactions (superexchange  and Dzyaloshinskii-Moriya) between atoms of magnetic crystals from DFT Hamiltonian based on Wannier functions or Linear combination of atomic orbitals. It uses the Green's function method and take the local rigid spin rotation as a perturbation. The package can take the output from Wannier90, which is interfaced with many density functional theory codes or from codes based on localised orbitals. A minimal user input is needed, which allows for an easily integration into a high-throughput workflows. """
 

TB2J-0.9.0/TB2J/__init__.py

@@ -1 +0,0 @@
-__version__ = "0.9.0"

{TB2J-0.9.0 → TB2J-0.9.0.1}/TB2J.egg-info/requires.txt

@@ -1,8 +1,8 @@
-ase>=3.19
-matplotlib
 numpy>1.16.5
-packaging>=20.0
-pathos
-pre-commit
 scipy
+matplotlib
+ase>=3.19
 tqdm
+pathos
+packaging>=20.0
+pre-commit