TB2J 0.8.2.3__py3-none-any.whl → 0.8.2.5__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (19) hide show
  1. TB2J/__init__.py +1 -1
  2. TB2J/exchange.py +1 -0
  3. TB2J/io_exchange/io_exchange.py +0 -2
  4. TB2J/manager.py +2 -3
  5. TB2J/sisl_wrapper.py +5 -3
  6. {TB2J-0.8.2.3.dist-info → TB2J-0.8.2.5.dist-info}/METADATA +1 -1
  7. {TB2J-0.8.2.3.dist-info → TB2J-0.8.2.5.dist-info}/RECORD +19 -19
  8. {TB2J-0.8.2.3.data → TB2J-0.8.2.5.data}/scripts/TB2J_downfold.py +0 -0
  9. {TB2J-0.8.2.3.data → TB2J-0.8.2.5.data}/scripts/TB2J_eigen.py +0 -0
  10. {TB2J-0.8.2.3.data → TB2J-0.8.2.5.data}/scripts/TB2J_magnon.py +0 -0
  11. {TB2J-0.8.2.3.data → TB2J-0.8.2.5.data}/scripts/TB2J_magnon_dos.py +0 -0
  12. {TB2J-0.8.2.3.data → TB2J-0.8.2.5.data}/scripts/TB2J_merge.py +0 -0
  13. {TB2J-0.8.2.3.data → TB2J-0.8.2.5.data}/scripts/TB2J_rotate.py +0 -0
  14. {TB2J-0.8.2.3.data → TB2J-0.8.2.5.data}/scripts/abacus2J.py +0 -0
  15. {TB2J-0.8.2.3.data → TB2J-0.8.2.5.data}/scripts/siesta2J.py +0 -0
  16. {TB2J-0.8.2.3.data → TB2J-0.8.2.5.data}/scripts/wann2J.py +0 -0
  17. {TB2J-0.8.2.3.dist-info → TB2J-0.8.2.5.dist-info}/LICENSE +0 -0
  18. {TB2J-0.8.2.3.dist-info → TB2J-0.8.2.5.dist-info}/WHEEL +0 -0
  19. {TB2J-0.8.2.3.dist-info → TB2J-0.8.2.5.dist-info}/top_level.txt +0 -0
TB2J/__init__.py CHANGED
@@ -1 +1 @@
1
- __version__ = "0.8.2.3"
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+ __version__ = "0.8.2.5"
TB2J/exchange.py CHANGED
@@ -144,6 +144,7 @@ class Exchange(ExchangeParams):
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  def _adjust_emin(self):
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  self.emin = self.G.find_energy_ingap(rbound=self.efermi - 5.0) - self.efermi
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+ print(f"A gap is found at {self.emin}, set emin to it.")
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  def set_tbmodels(self, tbmodels):
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  pass
TB2J/io_exchange/io_exchange.py CHANGED
@@ -322,8 +322,6 @@ Generation time: {now.strftime("%y/%m/%d %H:%M:%S")}
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  returns:
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  Jmat: (3*nspin,3*nspin) matrix.
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  """
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- i = self.i_spin(i)
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- j = self.i_spin(j)
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  n3 = self.nspin * 3
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  Jmat = np.zeros((n3, n3), dtype=float)
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  for i in range(self.nspin):
TB2J/manager.py CHANGED
@@ -296,12 +296,11 @@ def gen_exchange_siesta(
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  else:
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  include_orbs[element] = None
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  magnetic_elements = list(include_orbs.keys())
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- print(magnetic_elements)
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- print(include_orbs)
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  fdf = sisl.get_sile(fdf_fname)
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- geom = fdf.read_geometry()
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+ # geom = fdf.read_geometry()
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  H = fdf.read_hamiltonian()
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+ geom = H.geometry
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  if H.spin.is_colinear:
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  print("Reading Siesta hamiltonian: colinear spin.")
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  tbmodel_up = SislWrapper(H, spin=0, geom=geom)
TB2J/sisl_wrapper.py CHANGED
@@ -33,7 +33,7 @@ class SislWrapper(AbstractTB):
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  self.positions = g.xyz
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  self.cell = np.array(g.sc.cell)
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  for ia, a in enumerate(_atoms):
36
- atomic_numbers.append(a.Z)
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+ atomic_numbers.append(a.Z % 200)
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  self.atoms = Atoms(
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  numbers=atomic_numbers, cell=self.cell, positions=self.positions
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  )
@@ -276,9 +276,11 @@ class SislWFSXWrapper(SislWrapper):
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  energy shift to be applied to all energies. If `None` no shift is applied. (default: None)
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  """
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- def __init__(self, geom, wfsx_sile, spin, ispin=None, shift_fermi=None):
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+ def __init__(
280
+ self, sisl_hamiltonian, geom, wfsx_sile, spin, ispin=None, shift_fermi=None
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+ ):
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  # super().__init__(geom, spin=spin, ispin=ispin, shift_fermi=shift_fermi)
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- super().__init__(sisl_hamiltonian, geom=None, spin=None)
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+ super().__init__(sisl_hamiltonian, geom=geom, spin=spin)
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  self.geom = geom
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  self.wfsx_sile = wfsx_sile
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  self.read_all()
{TB2J-0.8.2.3.dist-info → TB2J-0.8.2.5.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
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  Name: TB2J
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- Version: 0.8.2.3
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+ Version: 0.8.2.5
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  Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
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  Home-page: UNKNOWN
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  Author: Xu He
{TB2J-0.8.2.3.dist-info → TB2J-0.8.2.5.dist-info}/RECORD RENAMED
@@ -2,14 +2,14 @@ TB2J/Jdownfolder.py,sha256=Nw2ixvn2Uq-o1wficz6rdaYHjfRN3U_kQCvrNJGNb68,6980
2
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  TB2J/Jtensor.py,sha256=0fhfOcfVQGu75gytEnApKWTJZfg9ksKJ0anJgco5wRQ,3179
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  TB2J/Oiju.py,sha256=yQMfxQGnOSLbuTS22upkEFsJ9UAZk7wFaWynvg1NVdA,3595
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  TB2J/Oiju_epc.py,sha256=sqjLIuWWT-d0uH2O7-6mobsUYQjHP5GyGlmdYqvkXFk,7332
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- TB2J/__init__.py,sha256=VrCGtjdNj8LDMoN5ZcMVLL6O86Pd_WkmhOZ-XGqizp0,24
5
+ TB2J/__init__.py,sha256=0JyzwzYqH09rIndCHr8uL-Jd2dG9GDEMaojcYFCc0kM,24
6
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  TB2J/basis.py,sha256=DFo6_QUwjBwisP6zGxvoO0lpGTMDPAOkiL9giNCjOjA,1558
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  TB2J/citation.py,sha256=gcQeyJZaT1Qrtsl8Y3s4neOH3-vvgmIcCvXeV2o3vj0,2891
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  TB2J/contour.py,sha256=aw8LX6wVFCRPhcpkzuI0jGnHisvk4cezvUhkF_6Yx94,2633
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  TB2J/cut_cell.py,sha256=kr9WeQhBQLm8QXL2B3NcsSYmSw-OAtJk3f9wksAOZbs,2952
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  TB2J/density_matrix.py,sha256=D5k8Oe21OCiLVORNYbo4TZOFG0slrQSbj91kJ3TMFjs,1514
11
11
  TB2J/epc.py,sha256=zLbtqZJhDr8DnnGN6YENcXwrMb3Qxu6KB08mLy9Pw20,3474
12
- TB2J/exchange.py,sha256=qo-WecM2Q_WbZ0eQ1Tm8tr1NHQNTN3s0WV_jpwK_lO4,30315
12
+ TB2J/exchange.py,sha256=jtgjtHfNxTUOXFdUn5gjwOq0KZSj7nPK5OpV9Trcb2w,30380
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  TB2J/exchangeCL2.py,sha256=mODZU5KKWb2q5KzZAXoAt90vNjjFeLc8L_LySicWV3w,11350
14
14
  TB2J/exchange_pert.py,sha256=52XWeVW7JZ_JRUXEfqRfgia8NE_K1R9a0IrJZoLh8gY,8521
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  TB2J/exchange_qspace.py,sha256=ZL68qBGFUaQ9BsSPsJaaoWOr9RssPiqX34R_9I3nk_8,8436
@@ -18,7 +18,7 @@ TB2J/green.py,sha256=aaXFZn8B60kjsvThoBk0fVi5jm5RJBb-LT4E9XCFo2w,13169
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  TB2J/greentest.py,sha256=2ISSfhor9ecSEOi_E6b4Cv26wEIQlwlzca0ru8z44_E,1603
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  TB2J/io_merge.py,sha256=2dYrQFHSnb_8fwbQiVod9GyaT-BotawA26eagXWUyMg,15265
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  TB2J/kpoints.py,sha256=6XK2KqTncidEq3o9GuO6VEZRPNTRtWeXg9QfcV-9smI,532
21
- TB2J/manager.py,sha256=hiryBJ5b2LMmZ34GXc-gbk3WhWHh6Tjy5OXD-lposVo,15846
21
+ TB2J/manager.py,sha256=x5BerzE7HU70U6bUZZEyqsI1_YYzvSbbnJ6wqTIHRb8,15817
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  TB2J/mathutils.py,sha256=tHA6q3KPDpXLIbZHdDZ2NU5s886VVM_oEG490zQ6Ris,300
23
23
  TB2J/myTB.py,sha256=cm9Kkyzi686QyoxrR3lm4rsSnE6Imee3-j2xM78XnGI,17721
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  TB2J/orbmap.py,sha256=RCMJkOPGbfPrcZzcc5ia1ZMKBQWxGcyj8W1ve8BJaEw,6669
@@ -26,7 +26,7 @@ TB2J/pauli.py,sha256=_FIF62jq2CkQdWC473a3S2F6NmzCdeCnglO9PjNVmMI,4120
26
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  TB2J/pert.py,sha256=RaCJfewl0doht4cjAnzzGKe-uj2le4aqe0iPKFrq9fo,1192
27
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  TB2J/plot.py,sha256=AnFIFWE2vlmj7Z6f_7-dX_O1stJN-qbuiurPj43dUCM,4104
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  TB2J/rotate_atoms.py,sha256=-fxlQN7LbyQAbGUCUBqDJ5ENR0pT8MLBd-5sLxaX_vI,3031
29
- TB2J/sisl_wrapper.py,sha256=szeNB_VrRklcMCfWrwnI1Vsv5wqJ92EwwlrWNrIPHM0,14785
29
+ TB2J/sisl_wrapper.py,sha256=BMYaj7-nVxKhYENEwafsyZHcRm1Z66p5Yr-zsxdiFcY,14823
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  TB2J/supercell.py,sha256=4hgLGPBLRUDhtD-eF29v46ex7fHdkH-OENjS2wGLFww,19588
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  TB2J/tensor_rotate.py,sha256=4-DfT_Mg5e40fbd74M5W0D5DqmUq-kVOOLDkkkI834A,8083
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  TB2J/utest.py,sha256=z_ahi7tpHQF9WlHNQihcQ7qzfezRJQXQt28eB1X_z64,3897
@@ -43,7 +43,7 @@ TB2J/abacus/test_read_stru.py,sha256=CpK4zWhlCVAMCmYQmp9Hy-A40OblZQLFpo5JokpNcWQ
43
43
  TB2J/external/__init__.py,sha256=yD_ZIMi76H49rj6GAQpiB7UlKa3TgSaMkkLHT6M-8w8,137
44
44
  TB2J/external/p_tqdm.py,sha256=ug1jy3-43r8iW7bC37xzPSIe0EjYKH_GUluGzMiQiDw,5831
45
45
  TB2J/io_exchange/__init__.py,sha256=KfGHum7B8E4G_KKfillqw0lErtoyKEuFUUttHLs-mg4,32
46
- TB2J/io_exchange/io_exchange.py,sha256=eJRQM1-ikuNJTfCAB0tgTFwvMA_TiWkGlevVu5CeeAk,19408
46
+ TB2J/io_exchange/io_exchange.py,sha256=RxCZ7OOxhiIzGrIidCOqxNbgLsrHUfCqDVinMvrPdmI,19354
47
47
  TB2J/io_exchange/io_multibinit.py,sha256=8PDmWxzGuv-GwJosj2ZTmiyNY_duFVWJ4ekCuSqGdd8,6739
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48
  TB2J/io_exchange/io_pickle.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
49
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  TB2J/io_exchange/io_tomsasd.py,sha256=NqkAC1Fl-CUnFA21eBzSy_S5F_oeQFJysw4UukQbN8o,4173
@@ -63,17 +63,17 @@ TB2J/spinham/supercell.py,sha256=y17uUC6r3gQb278FhxIW4CABihfLTvKFj6flyXrCPR8,122
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  TB2J/wannier/__init__.py,sha256=7ojCbM84PYv1X1Tbo4NHI-d3gWmQsZB_xiYqbfxVV1E,80
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  TB2J/wannier/w90_parser.py,sha256=dbd63LuKyv2DVUzqRINGsbDzEsOxsQyE8_Ear_LQIRg,4620
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  TB2J/wannier/w90_tb_parser.py,sha256=qt8pnuprmPp9iIAYwPkPbmEzk6ZPgMq2xognoQp7vwc,4610
66
- TB2J-0.8.2.3.data/scripts/TB2J_downfold.py,sha256=F9oImXFysejCMP7eIBjbCX2jdHFOCvDW5beF1sG-UM8,1854
67
- TB2J-0.8.2.3.data/scripts/TB2J_eigen.py,sha256=Qs9v2hnMm2Tpfoa4h53muUKty2dZjwx8948MBoQooNg,1128
68
- TB2J-0.8.2.3.data/scripts/TB2J_magnon.py,sha256=q7UwAmorRcFNk4tfE7gl_ny05l6p7pbD9Wm_LkIpKEw,3101
69
- TB2J-0.8.2.3.data/scripts/TB2J_magnon_dos.py,sha256=TMXQvD2dIbO5FZ4tUMmxJgCgH2O2hDAPUNfEKO4z-x4,110
70
- TB2J-0.8.2.3.data/scripts/TB2J_merge.py,sha256=uZKLM__EyCHwxrQvx3Wd73dOEADp_SqfYC8KQvA-N9g,1622
71
- TB2J-0.8.2.3.data/scripts/TB2J_rotate.py,sha256=XPacPb7-DaFafBXFdWuNW_eNbjd5XPdNhBRNYhge_cg,634
72
- TB2J-0.8.2.3.data/scripts/abacus2J.py,sha256=M4B07lvTCDczTPTqvnDh_PERzCARAd09TLKv4aIdSQM,4408
73
- TB2J-0.8.2.3.data/scripts/siesta2J.py,sha256=Q_kvdgE34JJKVUMgBCSe07kARge0XULJ9B6z8hQFu6M,4706
74
- TB2J-0.8.2.3.data/scripts/wann2J.py,sha256=0g8Y5RbsYgV7iuoRQEeOnpaBy3oNpRfiw1dy6lWD13E,6520
75
- TB2J-0.8.2.3.dist-info/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
76
- TB2J-0.8.2.3.dist-info/METADATA,sha256=xWjaBy90ASZCQIcRpODbEpAPE_fH-Undb0Br4rXemLo,1464
77
- TB2J-0.8.2.3.dist-info/WHEEL,sha256=G16H4A3IeoQmnOrYV4ueZGKSjhipXx8zc8nu9FGlvMA,92
78
- TB2J-0.8.2.3.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
79
- TB2J-0.8.2.3.dist-info/RECORD,,
66
+ TB2J-0.8.2.5.data/scripts/TB2J_downfold.py,sha256=F9oImXFysejCMP7eIBjbCX2jdHFOCvDW5beF1sG-UM8,1854
67
+ TB2J-0.8.2.5.data/scripts/TB2J_eigen.py,sha256=Qs9v2hnMm2Tpfoa4h53muUKty2dZjwx8948MBoQooNg,1128
68
+ TB2J-0.8.2.5.data/scripts/TB2J_magnon.py,sha256=q7UwAmorRcFNk4tfE7gl_ny05l6p7pbD9Wm_LkIpKEw,3101
69
+ TB2J-0.8.2.5.data/scripts/TB2J_magnon_dos.py,sha256=TMXQvD2dIbO5FZ4tUMmxJgCgH2O2hDAPUNfEKO4z-x4,110
70
+ TB2J-0.8.2.5.data/scripts/TB2J_merge.py,sha256=uZKLM__EyCHwxrQvx3Wd73dOEADp_SqfYC8KQvA-N9g,1622
71
+ TB2J-0.8.2.5.data/scripts/TB2J_rotate.py,sha256=XPacPb7-DaFafBXFdWuNW_eNbjd5XPdNhBRNYhge_cg,634
72
+ TB2J-0.8.2.5.data/scripts/abacus2J.py,sha256=M4B07lvTCDczTPTqvnDh_PERzCARAd09TLKv4aIdSQM,4408
73
+ TB2J-0.8.2.5.data/scripts/siesta2J.py,sha256=Q_kvdgE34JJKVUMgBCSe07kARge0XULJ9B6z8hQFu6M,4706
74
+ TB2J-0.8.2.5.data/scripts/wann2J.py,sha256=0g8Y5RbsYgV7iuoRQEeOnpaBy3oNpRfiw1dy6lWD13E,6520
75
+ TB2J-0.8.2.5.dist-info/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
76
+ TB2J-0.8.2.5.dist-info/METADATA,sha256=TzvynzouHOxcwMZApLg3DQSXVHbg1m2UqNoehB6FP1Y,1464
77
+ TB2J-0.8.2.5.dist-info/WHEEL,sha256=G16H4A3IeoQmnOrYV4ueZGKSjhipXx8zc8nu9FGlvMA,92
78
+ TB2J-0.8.2.5.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
79
+ TB2J-0.8.2.5.dist-info/RECORD,,
{TB2J-0.8.2.3.dist-info → TB2J-0.8.2.5.dist-info}/WHEEL RENAMED
File without changes