TB2J 0.9.9rc11__tar.gz → 0.9.9rc12__tar.gz

{tb2j-0.9.9rc11 → tb2j-0.9.9rc12}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: TB2J
-Version: 0.9.9rc11
+Version: 0.9.9rc12
 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
 Author: Xu He
 Author-email: mailhexu@gmail.com

{tb2j-0.9.9rc11 → tb2j-0.9.9rc12}/TB2J/rotate_atoms.py

@@ -15,6 +15,7 @@ def rotate_atom_xyz(atoms, noncollinear=False):
     will be generated.
     """
 
+    yield atoms
     rotation_axes = [(1, 0, 0), (0, 1, 0)]
     if noncollinear:
         rotation_axes += [(1, 1, 0), (1, 0, 1), (0, 1, 1)]
@@ -23,6 +24,7 @@ def rotate_atom_xyz(atoms, noncollinear=False):
         rotated_atoms = copy.deepcopy(atoms)
         rotated_atoms.rotate(90, axis, rotate_cell=True)
         yield rotated_atoms
+    yield atoms 
 
 
 def rotate_atom_spin_one_rotation(atoms, Rotation):
@@ -109,7 +111,5 @@ def rotate_xyz(fname, ftype="xyz", noncollinear=False):
     rotated = rotate_atom_xyz(atoms, noncollinear=noncollinear)
 
     for i, rotated_atoms in enumerate(rotated):
-        write(f"atoms_{i+1}.{ftype}", rotated_atoms)
-    write(f"atoms_0.{ftype}", atoms)
-
+        write(f"atoms_{i}.{ftype}", rotated_atoms)
     print(f"The output has been written to the atoms_i.{ftype} files. atoms_0.{ftype} contains the reference structure.")

{tb2j-0.9.9rc11 → tb2j-0.9.9rc12}/TB2J.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: TB2J
-Version: 0.9.9rc11
+Version: 0.9.9rc12
 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
 Author: Xu He
 Author-email: mailhexu@gmail.com

{tb2j-0.9.9rc11 → tb2j-0.9.9rc12}/setup.py

@@ -1,7 +1,7 @@
 #!/usr/bin/env python
 from setuptools import find_packages, setup
 
-__version__ = "0.9.9rc11"
+__version__ = "0.9.9rc12"
 
 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. """