TB2J 0.9.9rc3__tar.gz → 0.9.9rc4__tar.gz

{tb2j-0.9.9rc3 → tb2j-0.9.9rc4}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: TB2J
-Version: 0.9.9rc3
+Version: 0.9.9rc4
 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
 Author: Xu He
 Author-email: mailhexu@gmail.com

{tb2j-0.9.9rc3 → tb2j-0.9.9rc4}/TB2J/symmetrize_J.py

@@ -1,16 +1,19 @@
-from sympair import SymmetryPairFinder, SymmetryPairGroupDict
-import numpy as np
+import copy
 from pathlib import Path
+
+import numpy as np
+from sympair import SymmetryPairFinder
+
 from TB2J.versioninfo import print_license
-import copy
 
 
 class TB2JSymmetrizer:
-    def __init__(self, exc, symprec=1e-8, verbose=True):
+    def __init__(self, exc, symprec=1e-8, verbose=True, Jonly=False):
         # list of pairs with the index of atoms
         ijRs = exc.ijR_list_index_atom()
         finder = SymmetryPairFinder(atoms=exc.atoms, pairs=ijRs, symprec=symprec)
         self.verbose = verbose
+        self.Jonly = Jonly
 
         if verbose:
             print("=" * 30)
@@ -28,7 +31,7 @@ class TB2JSymmetrizer:
             print(f"Finding crystal symmetry with symprec of {symprec} Angstrom.")
             print("Symmetry found:")
             print(finder.spacegroup)
-            print(f"-" * 30)
+            print("-" * 30)
         self.pgdict = finder.get_symmetry_pair_group_dict()
         self.exc = exc
         self.new_exc = copy.deepcopy(exc)
@@ -51,6 +54,11 @@ class TB2JSymmetrizer:
             for i, j, R in ijRs_spin:
                 symJdict[(R, i, j)] = Javg
         self.new_exc.exchange_Jdict = symJdict
+        if self.Jonly:
+            self.new_exc.has_dmi = False
+            self.new_exc.dmi_dict = {}
+            self.new_exc.has_uniaxial_anistropy = False
+            self.new_exc.k1_dict = {}
 
     def output(self, path="TB2J_symmetrized"):
         if path is None:
@@ -72,6 +80,7 @@ def symmetrize_J(
     fname="TB2J.pickle",
     symprec=1e-5,
     output_path="TB2J_symmetrized",
+    Jonly=False,
 ):
     """
     symmetrize the exchange parameters
@@ -109,6 +118,14 @@ def symmetrize_J_cli():
         default=1e-5,
         help="precision for symmetry detection. default is 1e-5 Angstrom",
     )
+
+    parser.add_argument(
+        "--Jonly",
+        action="store_true",
+        help="symmetrize only the exchange parameters and discard the DMI and anisotropic exchange",
+        default=False,
+    )
+
     args = parser.parse_args()
     if args.inpath is None:
         parser.print_help()

{tb2j-0.9.9rc3 → tb2j-0.9.9rc4}/TB2J.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: TB2J
-Version: 0.9.9rc3
+Version: 0.9.9rc4
 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
 Author: Xu He
 Author-email: mailhexu@gmail.com

{tb2j-0.9.9rc3 → tb2j-0.9.9rc4}/setup.py

@@ -1,7 +1,7 @@
 #!/usr/bin/env python
 from setuptools import find_packages, setup
 
-__version__ = "0.9.9_rc3"
+__version__ = "0.9.9_rc4"
 
 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. """