TB2J 0.9.9rc9__py3-none-any.whl → 0.9.9rc11__py3-none-any.whl

TB2J/exchange.py

@@ -1,6 +1,6 @@
 import os
 import pickle
-from collections import OrderedDict, defaultdict
+from collections import defaultdict
 
 import numpy as np
 from tqdm import tqdm
@@ -97,7 +97,7 @@ class Exchange(ExchangeParams):
     def _prepare_orb_dict(self):
         """
         Generate orbital and magnetic atom mappings needed for exchange calculations.
-        
+
         Creates:
         - self.orb_dict: Maps atom indices to their orbital indices
         - self.labels: Maps atom indices to their orbital labels
@@ -114,13 +114,13 @@ class Exchange(ExchangeParams):
     def _create_orbital_mappings(self):
         """Create mappings between atoms and their orbitals."""
         self.orb_dict = {}  # {atom_index: [orbital_indices]}
-        self.labels = {}     # {atom_index: [orbital_labels]}
+        self.labels = {}  # {atom_index: [orbital_labels]}
         atom_symbols = symbol_number(self.atoms)
 
         for orb_idx, base in enumerate(self.basis):
             if orb_idx in self.exclude_orbs:
                 continue
-                
+
             # Extract atom and orbital info
             if isinstance(base, str):
                 atom_sym, orb_sym = base.split("|")[:2]
@@ -152,7 +152,10 @@ class Exchange(ExchangeParams):
             tags = self.atoms.get_tags()
 
             for atom_idx, (sym, tag) in enumerate(zip(symbols, tags)):
-                if sym in self.magnetic_elements or f"{sym}{tag}" in self.magnetic_elements:
+                if (
+                    sym in self.magnetic_elements
+                    or f"{sym}{tag}" in self.magnetic_elements
+                ):
                     self.ind_mag_atoms.append(atom_idx)
         print(f"Magnetic atoms: {self.ind_mag_atoms}")
 

TB2J/exchange_params.py

@@ -15,7 +15,7 @@ class ExchangeParams:
     efermi: float
     basis = []
     magnetic_elements = []
-    index_magnetic_atoms = None 
+    index_magnetic_atoms = None
     include_orbs = {}
     _kmesh = [4, 4, 4]
     emin: float = -15

TB2J/rotate_siestaDM.py

@@ -1,28 +1,28 @@
 import sisl
 
+
 def rotate_siesta_DM(DM, noncollinear=False):
-    
-    angles_list = [ [0.0, 90.0, 0.0], [0.0, 90.0, 90.0] ]
+    angles_list = [[0.0, 90.0, 0.0], [0.0, 90.0, 90.0]]
     if noncollinear:
         angles_list += [[0.0, 45.0, 0.0], [0.0, 90.0, 45.0], [0.0, 45.0, 90.0]]
 
     for angles in angles_list:
         yield DM.spin_rotate(angles)
 
-def read_label(fdf_fname):
 
-    label = 'siesta'
-    with open(fdf_fname, 'r') as File:
+def read_label(fdf_fname):
+    label = "siesta"
+    with open(fdf_fname, "r") as File:
         for line in File:
-            corrected_line = line.lower().replace('.', '').replace('-', '')
-            if 'systemlabel' in corrected_line:
+            corrected_line = line.lower().replace(".", "").replace("-", "")
+            if "systemlabel" in corrected_line:
                 label = line.split()[1]
                 break
 
     return label
 
-def rotate_DM(fdf_fname, noncollinear=False):
 
+def rotate_DM(fdf_fname, noncollinear=False):
     fdf = sisl.get_sile(fdf_fname)
     DM = fdf.read_density_matrix()
     label = read_label(fdf_fname)
@@ -33,4 +33,6 @@ def rotate_DM(fdf_fname, noncollinear=False):
         rotated_DM.write(f"{label}_{i+1}.DM")
     DM.write(f"{label}_0.DM")
 
-    print(f"The output has been written to the {label}_i.DM files. {label}_0.DM contains the reference density matrix.")
+    print(
+        f"The output has been written to the {label}_i.DM files. {label}_0.DM contains the reference density matrix."
+    )

{tb2j-0.9.9rc9.data → tb2j-0.9.9rc11.data}/scripts/abacus2J.py

@@ -2,9 +2,9 @@
 import argparse
 import sys
 
+from TB2J.exchange_params import add_exchange_args_to_parser
 from TB2J.interfaces import gen_exchange_abacus
 from TB2J.versioninfo import print_license
-from TB2J.exchange_params import add_exchange_args_to_parser
 
 
 def run_abacus2J():
@@ -26,7 +26,6 @@ def run_abacus2J():
     # Add common exchange arguments
     parser = add_exchange_args_to_parser(parser)
 
-
     args = parser.parse_args()
 
     if args.elements is None:

{tb2j-0.9.9rc9.data → tb2j-0.9.9rc11.data}/scripts/siesta2J.py

@@ -2,9 +2,9 @@
 import argparse
 import sys
 
+from TB2J.exchange_params import add_exchange_args_to_parser
 from TB2J.interfaces import gen_exchange_siesta
 from TB2J.versioninfo import print_license
-from TB2J.exchange_params import add_exchange_args_to_parser
 
 
 def run_siesta2J():
@@ -32,7 +32,6 @@ def run_siesta2J():
     # Add common exchange arguments
     parser = add_exchange_args_to_parser(parser)
 
-
     args = parser.parse_args()
 
     if args.elements is None:

{tb2j-0.9.9rc9.dist-info → tb2j-0.9.9rc11.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: TB2J
-Version: 0.9.9rc9
+Version: 0.9.9rc11
 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
 Author: Xu He
 Author-email: mailhexu@gmail.com
@@ -21,7 +21,7 @@ Requires-Dist: ase>=3.19
 Requires-Dist: tqdm
 Requires-Dist: pathos
 Requires-Dist: packaging>=20.0
-Requires-Dist: HamiltonIO>=0.1.9
+Requires-Dist: HamiltonIO>=0.1.10
 Requires-Dist: pre-commit
 Requires-Dist: sympair>0.1.0
 Requires-Dist: sisl>=0.9.0

{tb2j-0.9.9rc9.dist-info → tb2j-0.9.9rc11.dist-info}/RECORD

@@ -11,9 +11,9 @@ TB2J/citation.py,sha256=gcQeyJZaT1Qrtsl8Y3s4neOH3-vvgmIcCvXeV2o3vj0,2891
 TB2J/contour.py,sha256=zLHQZZ3hhgLkLFPATCraLOJyLJKLC0fba_L_5sRz23o,3246
 TB2J/density_matrix.py,sha256=D5k8Oe21OCiLVORNYbo4TZOFG0slrQSbj91kJ3TMFjs,1514
 TB2J/epc.py,sha256=zLbtqZJhDr8DnnGN6YENcXwrMb3Qxu6KB08mLy9Pw20,3474
-TB2J/exchange.py,sha256=eVZ2Prm9faSPZNUJELTsGbfOPCw3QqUKIy5E_7tL03s,27015
+TB2J/exchange.py,sha256=HSvB_keITEeaoNG661feoEcCwjkQlavQQiIi1ONsI3Y,27035
 TB2J/exchangeCL2.py,sha256=P7bklMXVYX_tn9DbjEPqeTir1SeZyfPBIP1fhWUzLmY,11419
-TB2J/exchange_params.py,sha256=xw3STJlumf5tNhnfzICzWzAl7srOy-wnyLsi-rImdSQ,7883
+TB2J/exchange_params.py,sha256=eEO7DX9Hy9HiQ_ZyAvsBcc7KhB6jeKJKZzrhf74YKMk,7882
 TB2J/exchange_pert.py,sha256=jmFMtQbYa_uczM4VAeS6TijkIHRFIqEzZJswzE9Wfuo,8523
 TB2J/exchange_qspace.py,sha256=ZL68qBGFUaQ9BsSPsJaaoWOr9RssPiqX34R_9I3nk_8,8436
 TB2J/gpaw_wrapper.py,sha256=aJ--9Dtyq7jOP1Hkh-Sh1nWcfXm6zKcljOCO0DNCAr0,6890
@@ -29,7 +29,7 @@ TB2J/pauli.py,sha256=ESpAhk6LG5ugzuW1YFUTqiDxcg-pQ7wNnzR2FtUnvKM,5295
 TB2J/pert.py,sha256=RaCJfewl0doht4cjAnzzGKe-uj2le4aqe0iPKFrq9fo,1192
 TB2J/plot.py,sha256=AnFIFWE2vlmj7Z6f_7-dX_O1stJN-qbuiurPj43dUCM,4104
 TB2J/rotate_atoms.py,sha256=Dwptn-wdDW4zYzjYb95yxTzuZOe9WPuLjh3d3-YcSs0,3277
-TB2J/rotate_siestaDM.py,sha256=eR97rspdrRaK9YTwQwUKfobI0S9UnEcbEZ2f5IgR7Tk,1070
+TB2J/rotate_siestaDM.py,sha256=I4ytO8uFP8_GFyBs9-zMdiMSZS3Y3lj2dSLfNBNI2ZY,1078
 TB2J/sisl_wrapper.py,sha256=A5x1-tt8efUSPeGY5wM5m6-pJYQFXTCzQHVqD6RBa2g,14792
 TB2J/symmetrize_J.py,sha256=IypvLL0JxExq-cmqc4o0nLL8psE7OC9ijj9YMcsqJeA,4487
 TB2J/tensor_rotate.py,sha256=4-DfT_Mg5e40fbd74M5W0D5DqmUq-kVOOLDkkkI834A,8083
@@ -80,19 +80,19 @@ TB2J/spinham/supercell.py,sha256=y17uUC6r3gQb278FhxIW4CABihfLTvKFj6flyXrCPR8,122
 TB2J/wannier/__init__.py,sha256=7ojCbM84PYv1X1Tbo4NHI-d3gWmQsZB_xiYqbfxVV1E,80
 TB2J/wannier/w90_parser.py,sha256=dbd63LuKyv2DVUzqRINGsbDzEsOxsQyE8_Ear_LQIRg,4620
 TB2J/wannier/w90_tb_parser.py,sha256=qt8pnuprmPp9iIAYwPkPbmEzk6ZPgMq2xognoQp7vwc,4610
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