TB2J 0.9.12.6__tar.gz → 0.9.12.8__tar.gz

{tb2j-0.9.12.6 → tb2j-0.9.12.8}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: TB2J
-Version: 0.9.12.6
+Version: 0.9.12.8
 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
 Author-email: Xu He <mailhexu@gmail.com>
 Maintainer-email: Xu He <mailhexu@gmail.com>
@@ -26,7 +26,7 @@ Classifier: License :: OSI Approved :: BSD License
 Requires-Python: >=3.6
 Description-Content-Type: text/markdown
 License-File: LICENSE
-Requires-Dist: numpy<2.0
+Requires-Dist: numpy
 Requires-Dist: scipy
 Requires-Dist: matplotlib
 Requires-Dist: ase>=3.19
@@ -38,6 +38,7 @@ Requires-Dist: pre-commit
 Requires-Dist: sympair>0.1.0
 Requires-Dist: tomli>=2.0.0
 Requires-Dist: tomli-w>=1.0.0
+Requires-Dist: typing_extensions
 Provides-Extra: siesta
 Requires-Dist: sisl>=0.9.0; extra == "siesta"
 Requires-Dist: netcdf4; extra == "siesta"

{tb2j-0.9.12.6 → tb2j-0.9.12.8}/TB2J/Jdownfolder.py

@@ -47,8 +47,8 @@ class JDownfolder:
         self.qmesh = qmesh
         self.qpts = monkhorst_pack(qmesh)
         self.nqpt = len(self.qpts)
-        self.nMn = self.nM * 3
-        self.nLn = self.nL * 3
+        self.nMn = self.nM * self.nxyz
+        self.nLn = self.nL * self.nxyz
         self.iso_only = iso_only
 
     def get_JR(self):
@@ -62,6 +62,7 @@ class JDownfolder:
             for iR, R in enumerate(self.Rlist):
                 phase = np.exp(-2.0j * np.pi * np.dot(q, R))
                 JR_downfolded[iR] += np.real(Jq_downfolded[iq] * phase / self.nqpt)
+        return JR_downfolded, self.Rlist
 
     def downfold_oneq(self, J):
         JMM = J[np.ix_(self.iMn, self.iMn)]
@@ -121,7 +122,7 @@ class PWFDownfolder:
             marker="o",
             ax=None,
             savefig="downfold_band.png",
-            show=True,
+            show=False,
         )
         self.JR_downfolded = ewf.HwannR
         self.Rlist = ewf.Rlist

{tb2j-0.9.12.6 → tb2j-0.9.12.8}/TB2J/MAEGreen.py

@@ -155,7 +155,6 @@ class MAEGreen(ExchangeNCL):
         dE_angle = np.zeros(na, dtype=complex)
         dE_angle_atom = np.zeros((na, self.natoms), dtype=complex)
         # dE_angle_orbitals = np.zeros((na, self.natoms, self.norb, self.norb), dtype=complex)
-        # dE_angle_orbitals = DefaultDict(lambda: 0)
         dE_angle_atom_orb = DefaultDict(lambda: 0)
         for iangle, (theta, phi) in enumerate(zip(thetas, phis)):
             for ik, dHk in enumerate(Hsoc_k):

tb2j-0.9.12.8/TB2J/__init__.py

@@ -0,0 +1,3 @@
+import importlib.metadata
+
+__version__ = importlib.metadata.version("TB2J")

{tb2j-0.9.12.6 → tb2j-0.9.12.8}/TB2J/anisotropy.py

@@ -339,8 +339,8 @@ class Anisotropy:
         # print(X_max, Y_max, X_min, Y_min)
         # ax.scatter(X_max, Y_max, color="r", marker="o")
         # ax.scatter(X_min, Y_min, color="b", marker="o")
-        ax.set_xlabel("$\theta$ (degree)")
-        ax.set_ylabel("$\phi$ degree")
+        ax.set_xlabel(r"$\theta$ (degree)")
+        ax.set_ylabel(r"$\phi$ degree")
         # ax.scatter(X_max, Y_max, color="r", marker="o")
         # ax.scatter(X_min, Y_min, color="r", marker="o")
 

{tb2j-0.9.12.6 → tb2j-0.9.12.8}/TB2J/basis.py

@@ -3,10 +3,7 @@
 """
 class for basis set
 """
-from typing import Any
-import numpy as np
 import dataclasses
-from TB2J.utils import symbol_number
 
 
 @dataclasses.dataclass

{tb2j-0.9.12.6 → tb2j-0.9.12.8}/TB2J/gpaw_wrapper.py

@@ -2,10 +2,8 @@ try:
     from gpaw.lcao.tightbinding import TightBinding
     from gpaw import restart, GPAW
     from gpaw.lcao.tools import (
-        get_lead_lcao_hamiltonian,
         get_lcao_hamiltonian,
         get_bf_centers,
-        get_bfi,
     )
 
     _has_gpaw = True
@@ -16,7 +14,6 @@ except:
 import numpy as np
 from scipy.linalg import eigh
 from ase.dft.kpoints import monkhorst_pack
-from ase.units import Ha
 import pickle
 
 

{tb2j-0.9.12.6 → tb2j-0.9.12.8}/TB2J/io_exchange/io_exchange.py

@@ -18,12 +18,12 @@ from datetime import datetime
 import matplotlib.pyplot as plt
 import numpy as np
 
-from TB2J import __version__
 from TB2J.io_exchange.io_txt import write_Jq_info
 from TB2J.Jtensor import combine_J_tensor
 from TB2J.kpoints import monkhorst_pack
 from TB2J.spinham.spin_api import SpinModel
 from TB2J.utils import symbol_number
+from TB2J.versioninfo import __version__
 
 
 class SpinIO(object):

{tb2j-0.9.12.6 → tb2j-0.9.12.8}/TB2J/io_exchange/io_uppasd.py

@@ -63,7 +63,6 @@ def write_uppasd_exchange(cls, fname):
             d = np.dot(np.array(R), cls.atoms.get_cell()) + pos[j] - pos[i]
             myfile.write(
                 "{i} {j} {Rx} {Ry} {Rz} {Jij}\n".format(
-                    IID=counter,
                     i=i + 1,
                     j=j + 1,
                     Rx=d[0],

{tb2j-0.9.12.6 → tb2j-0.9.12.8}/TB2J/plot.py

@@ -1,11 +1,12 @@
+import argparse
+import os
+
 import matplotlib.pyplot as plt
-from TB2J.spinham.spin_api import SpinModel
-from TB2J.io_exchange.io_exchange import SpinIO
 import numpy as np
-from TB2J import __version__
+
+from TB2J.io_exchange.io_exchange import SpinIO
 from TB2J.spinham.qsolver import QSolverASEWrapper
-import argparse
-import os
+from TB2J.spinham.spin_api import SpinModel
 
 
 def write_eigen(qmesh, gamma=True, path="./", output_fname="EigenJq.txt", **kwargs):
@@ -25,7 +26,7 @@ def plot_magnon_band(
     Jq=False,
     kpath_fname="exchange_kpth.txt",
     ax=None,
-    **kwargs
+    **kwargs,
 ):
     m = SpinModel(fname=fname, sc_matrix=None)
     m.set_ham(**kwargs)
@@ -57,7 +58,7 @@ def plot_magnon_dos(
     txt_filename="magnon_dos.txt",
     Jq=False,
     ax=None,
-    **kwargs
+    **kwargs,
 ):
     ffname = os.path.join(path, "exchange.xml")
     if not (os.path.exists(ffname) and os.path.isfile(ffname)):

{tb2j-0.9.12.6 → tb2j-0.9.12.8}/TB2J/rotate_atoms.py

@@ -2,7 +2,7 @@
 import copy
 from ase.io import read, write
 import numpy as np
-from TB2J.tensor_rotate import Rxx, Rxy, Rxz, Ryx, Ryy, Ryz, Rzx, Rzy, Rzz
+from TB2J.tensor_rotate import Rzx, Rzy, Rzz
 
 
 def rotate_atom_xyz(atoms, noncollinear=False):

{tb2j-0.9.12.6 → tb2j-0.9.12.8}/TB2J/scripts/wann2J.py

@@ -61,7 +61,7 @@ def run_wann2J():
     if args.efermi is None:
         print("Please input fermi energy using --efermi ")
         sys.exit()
-    if args.elements is None and args.index_magnetic_atoms is None:
+    if args.elements is None or args.index_magnetic_atoms is None:
         print("Please input the magnetic elements, e.g. --elements Fe Ni")
         sys.exit()
 

{tb2j-0.9.12.6 → tb2j-0.9.12.8}/TB2J/spinham/hamiltonian.py

@@ -19,7 +19,6 @@ from .plot import group_band_path
 from ase.cell import Cell
 from .qsolver import QSolver
 import json
-import os
 
 
 class NumpyEncoder(json.JSONEncoder):

{tb2j-0.9.12.6 → tb2j-0.9.12.8}/TB2J/tensor_rotate.py

@@ -1,7 +1,6 @@
 import numpy as np
-import scipy as sp
 from scipy.spatial.transform import Rotation
-from numpy.linalg import norm, det
+from numpy.linalg import norm
 
 
 # Rotation from a to b

{tb2j-0.9.12.6 → tb2j-0.9.12.8}/TB2J/wannier/w90_tb_parser.py

@@ -2,10 +2,8 @@
 parse the tb files in Wannier90
 """
 
-import os
 import re
 import numpy as np
-from typing import List, Tuple, Dict
 
 
 def ssrline(file):

{tb2j-0.9.12.6 → tb2j-0.9.12.8}/TB2J.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: TB2J
-Version: 0.9.12.6
+Version: 0.9.12.8
 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
 Author-email: Xu He <mailhexu@gmail.com>
 Maintainer-email: Xu He <mailhexu@gmail.com>
@@ -26,7 +26,7 @@ Classifier: License :: OSI Approved :: BSD License
 Requires-Python: >=3.6
 Description-Content-Type: text/markdown
 License-File: LICENSE
-Requires-Dist: numpy<2.0
+Requires-Dist: numpy
 Requires-Dist: scipy
 Requires-Dist: matplotlib
 Requires-Dist: ase>=3.19
@@ -38,6 +38,7 @@ Requires-Dist: pre-commit
 Requires-Dist: sympair>0.1.0
 Requires-Dist: tomli>=2.0.0
 Requires-Dist: tomli-w>=1.0.0
+Requires-Dist: typing_extensions
 Provides-Extra: siesta
 Requires-Dist: sisl>=0.9.0; extra == "siesta"
 Requires-Dist: netcdf4; extra == "siesta"

{tb2j-0.9.12.6 → tb2j-0.9.12.8}/TB2J.egg-info/requires.txt

@@ -1,4 +1,4 @@
-numpy<2.0
+numpy
 scipy
 matplotlib
 ase>=3.19
@@ -10,6 +10,7 @@ pre-commit
 sympair>0.1.0
 tomli>=2.0.0
 tomli-w>=1.0.0
+typing_extensions
 
 [all]
 sisl>=0.9.0

{tb2j-0.9.12.6 → tb2j-0.9.12.8}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "TB2J"
-version = "0.9.12.6"
+version = "0.9.12.8"
 description = "TB2J: First principle to Heisenberg exchange J using tight-binding Green function method"
 readme = "README.md"
 license = { text = "BSD-2-Clause" }
@@ -28,7 +28,7 @@ classifiers = [
 ]
 requires-python = ">=3.6"
 dependencies = [
-    "numpy<2.0",
+    "numpy",
     "scipy",
     "matplotlib",
     "ase>=3.19",
@@ -40,6 +40,7 @@ dependencies = [
     "sympair>0.1.0",
     "tomli>=2.0.0",
     "tomli-w>=1.0.0",
+    "typing_extensions",
 ]
 
 [project.optional-dependencies]

tb2j-0.9.12.6/TB2J/__init__.py

@@ -1 +0,0 @@
-