TB2J 0.9.9.6__py3-none-any.whl → 0.9.9.7__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 (21) hide show
  1. TB2J/__init__.py +1 -1
  2. TB2J/exchange.py +1 -1
  3. TB2J/interfaces/abacus/abacus_wrapper.py +0 -3
  4. TB2J/interfaces/abacus/orbital_api.py +1 -0
  5. {tb2j-0.9.9.6.data → tb2j-0.9.9.7.data}/scripts/abacus2J.py +0 -1
  6. {tb2j-0.9.9.6.dist-info → tb2j-0.9.9.7.dist-info}/METADATA +2 -2
  7. {tb2j-0.9.9.6.dist-info → tb2j-0.9.9.7.dist-info}/RECORD +21 -21
  8. {tb2j-0.9.9.6.data → tb2j-0.9.9.7.data}/scripts/TB2J_downfold.py +0 -0
  9. {tb2j-0.9.9.6.data → tb2j-0.9.9.7.data}/scripts/TB2J_eigen.py +0 -0
  10. {tb2j-0.9.9.6.data → tb2j-0.9.9.7.data}/scripts/TB2J_magnon.py +0 -0
  11. {tb2j-0.9.9.6.data → tb2j-0.9.9.7.data}/scripts/TB2J_magnon2.py +0 -0
  12. {tb2j-0.9.9.6.data → tb2j-0.9.9.7.data}/scripts/TB2J_magnon_dos.py +0 -0
  13. {tb2j-0.9.9.6.data → tb2j-0.9.9.7.data}/scripts/TB2J_merge.py +0 -0
  14. {tb2j-0.9.9.6.data → tb2j-0.9.9.7.data}/scripts/TB2J_rotate.py +0 -0
  15. {tb2j-0.9.9.6.data → tb2j-0.9.9.7.data}/scripts/TB2J_rotateDM.py +0 -0
  16. {tb2j-0.9.9.6.data → tb2j-0.9.9.7.data}/scripts/siesta2J.py +0 -0
  17. {tb2j-0.9.9.6.data → tb2j-0.9.9.7.data}/scripts/wann2J.py +0 -0
  18. {tb2j-0.9.9.6.dist-info → tb2j-0.9.9.7.dist-info}/WHEEL +0 -0
  19. {tb2j-0.9.9.6.dist-info → tb2j-0.9.9.7.dist-info}/entry_points.txt +0 -0
  20. {tb2j-0.9.9.6.dist-info → tb2j-0.9.9.7.dist-info}/licenses/LICENSE +0 -0
  21. {tb2j-0.9.9.6.dist-info → tb2j-0.9.9.7.dist-info}/top_level.txt +0 -0
TB2J/__init__.py CHANGED
@@ -1 +1 @@
1
- __version__ = "0.9.0.1"
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+ __version__ = "0.9.9.1"
TB2J/exchange.py CHANGED
@@ -157,7 +157,6 @@ class Exchange(ExchangeParams):
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  or f"{sym}{tag}" in self.magnetic_elements
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  ):
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  self.ind_mag_atoms.append(atom_idx)
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- print(f"Magnetic atoms: {self.ind_mag_atoms}")
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  def _validate_orbital_assignments(self):
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  """Validate that magnetic atoms have proper orbital assignments."""
@@ -333,6 +332,7 @@ class ExchangeNCL(Exchange):
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  def get_H_atom(self, iatom):
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  orbs = self.iorb(iatom)
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+ print(orbs)
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  # return self.HR0[self.orb_slice[iatom], self.orb_slice[iatom]]
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  return self.HR0[np.ix_(orbs, orbs)]
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TB2J/interfaces/abacus/abacus_wrapper.py CHANGED
@@ -160,8 +160,6 @@ class AbacusParser:
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  self.read_atoms()
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  self.efermi = self.read_efermi()
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  self.nel = self.read_nel()
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- print(f"efermi: {self.efermi}")
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- print(f"nel: {self.nel}")
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  self.read_basis()
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  def read_spin(self):
@@ -192,7 +190,6 @@ class AbacusParser:
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  def read_basis(self):
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  fname = str(Path(self.outpath) / "Orbital")
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  self.basis = parse_abacus_orbital(fname)
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- print(self.basis)
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  return self.basis
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  def read_HSR_collinear(self, binary=None):
TB2J/interfaces/abacus/orbital_api.py CHANGED
@@ -45,6 +45,7 @@ def parse_abacus_orbital(fname):
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  z = int(z)
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  orbs.append(AbacusOrbital(iatom, sym, ispin, element, n, l, m, z))
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  line = myfile.readline()
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+ print(orbs)
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  return orbs
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{tb2j-0.9.9.6.data → tb2j-0.9.9.7.data}/scripts/abacus2J.py RENAMED
@@ -54,7 +54,6 @@ def run_abacus2J():
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  exclude_orbs=args.exclude_orbs,
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  orb_decomposition=args.orb_decomposition,
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  index_magnetic_atoms=index_magnetic_atoms,
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- cutoff=args.cutoff,
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  )
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{tb2j-0.9.9.6.dist-info → tb2j-0.9.9.7.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: TB2J
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- Version: 0.9.9.6
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+ Version: 0.9.9.7
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  Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
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  Author: Xu He
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  Author-email: mailhexu@gmail.com
@@ -21,7 +21,7 @@ Requires-Dist: ase>=3.19
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  Requires-Dist: tqdm
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  Requires-Dist: pathos
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  Requires-Dist: packaging>=20.0
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- Requires-Dist: HamiltonIO>=0.2.1
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+ Requires-Dist: HamiltonIO>=0.2.3
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  Requires-Dist: pre-commit
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  Requires-Dist: sympair>0.1.0
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  Requires-Dist: sisl>=0.9.0
{tb2j-0.9.9.6.dist-info → tb2j-0.9.9.7.dist-info}/RECORD RENAMED
@@ -4,14 +4,14 @@ TB2J/MAE.py,sha256=fM8U-Dgp9HcQOEeC_kyZV1oVrygBvcux9BraUXVouvY,10994
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  TB2J/MAEGreen.py,sha256=Iq4hlZrKEOycPvpV66_t13WIcJ1FJgBS79NleXYpFzw,15528
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  TB2J/Oiju.py,sha256=cNGv8N5uH_swGq7cnAt2OyiDfqtjLlLrwseGu0E4iaM,3383
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  TB2J/Oiju_epc.py,sha256=oytM3NYW7nWmklrGgNlqwIpI_JYv_hb7ZnR4o9nYNog,6809
7
- TB2J/__init__.py,sha256=hcEWkag_UvLm1ZSbjsgcTWkGVlR3Bwmzg1QYAwsvf-g,24
7
+ TB2J/__init__.py,sha256=bhvNrEcDHXt9O-K1rdRAtMHwmvdSm_-Y28VwdCZFsik,24
8
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  TB2J/anisotropy.py,sha256=0zmvXkmDmakbBOwGYLa3IIkv5cE99SHLAQJsGoZz7JQ,25463
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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=zLHQZZ3hhgLkLFPATCraLOJyLJKLC0fba_L_5sRz23o,3246
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  TB2J/density_matrix.py,sha256=D5k8Oe21OCiLVORNYbo4TZOFG0slrQSbj91kJ3TMFjs,1514
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  TB2J/epc.py,sha256=zLbtqZJhDr8DnnGN6YENcXwrMb3Qxu6KB08mLy9Pw20,3474
14
- TB2J/exchange.py,sha256=HSvB_keITEeaoNG661feoEcCwjkQlavQQiIi1ONsI3Y,27035
14
+ TB2J/exchange.py,sha256=DnrbyagHae4tSMN5aiqXOaPBIjWZqLtCO3F88pRtmEA,27000
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  TB2J/exchangeCL2.py,sha256=P7bklMXVYX_tn9DbjEPqeTir1SeZyfPBIP1fhWUzLmY,11419
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  TB2J/exchange_params.py,sha256=VW9nGVio6M_Ub9-36L_LExhjgdD1E_joYpI8AxmM360,8029
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  TB2J/exchange_pert.py,sha256=jmFMtQbYa_uczM4VAeS6TijkIHRFIqEzZJswzE9Wfuo,8523
@@ -47,9 +47,9 @@ TB2J/interfaces/siesta_interface.py,sha256=nkb8CTjHtv3DgMok4njyiaE-vDGDJFCjLHat7
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  TB2J/interfaces/wannier90_interface.py,sha256=qzRgXUBb7t1Aiegrl_RV51BB8csdtVM0EP0Z4pjmTcs,4467
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  TB2J/interfaces/abacus/__init__.py,sha256=leas71oCvM_HxrF4gnO5A_VKcJmDAgsI1BUctLU3OBw,177
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  TB2J/interfaces/abacus/abacus_api.py,sha256=lNV4LNkLcKw7Zux4MQYM9wnh3eFTlcSqbf4Pb7pqhrk,7243
50
- TB2J/interfaces/abacus/abacus_wrapper.py,sha256=8ZA8oA_YWvRF0Uj_SX1q1vl8ZyEVhHC_tu37JhV02gg,12041
50
+ TB2J/interfaces/abacus/abacus_wrapper.py,sha256=bQFnvvy-0hruTavH_VspMk1wD32t2UFybEkCgwkwle0,11941
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  TB2J/interfaces/abacus/gen_exchange_abacus.py,sha256=v-AUHGkJWeMNf4D5A4wOpCjM6DygQsFB6SWu-BGdTxM,3262
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- TB2J/interfaces/abacus/orbital_api.py,sha256=SpSm5fhyqLYbprNd6Lxx0oR1Fw5TUJHfNc-0x_4FW1U,1561
52
+ TB2J/interfaces/abacus/orbital_api.py,sha256=QEAyy4y_uM5GnwRyLvmShjd_z5A2fwqk7L8yj0Y2Mgc,1577
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  TB2J/interfaces/abacus/stru_api.py,sha256=Ac03ikHRsZRXqTul4IUge7D2iG_xLh4_oyYfeP9tzGE,67881
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  TB2J/interfaces/abacus/test_density_matrix.py,sha256=bMWWJYtDS57SpPZ-eZXZ9Hr_UK4mv8ZHM7SzItG3IVA,774
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  TB2J/interfaces/abacus/test_read_HRSR.py,sha256=W1oO_yigT50Yb5_u-KB_IfTpM7kArGkBuMSMs0H4CTs,1235
@@ -87,20 +87,20 @@ 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
90
- tb2j-0.9.9.6.data/scripts/TB2J_downfold.py,sha256=i4BVqnpDdgrX_amookVWeLGefGBn-qeAutWiwuY9SfQ,2099
91
- tb2j-0.9.9.6.data/scripts/TB2J_eigen.py,sha256=Qs9v2hnMm2Tpfoa4h53muUKty2dZjwx8948MBoQooNg,1128
92
- tb2j-0.9.9.6.data/scripts/TB2J_magnon.py,sha256=q7UwAmorRcFNk4tfE7gl_ny05l6p7pbD9Wm_LkIpKEw,3101
93
- tb2j-0.9.9.6.data/scripts/TB2J_magnon2.py,sha256=tMa7Fg_Wd2UytnrH3C_AsgGM7BciUW0iy6NiPlWvar8,1920
94
- tb2j-0.9.9.6.data/scripts/TB2J_magnon_dos.py,sha256=TMXQvD2dIbO5FZ4tUMmxJgCgH2O2hDAPUNfEKO4z-x4,110
95
- tb2j-0.9.9.6.data/scripts/TB2J_merge.py,sha256=y834SF4rIRn1L1ptkhczvavQpC-8Px6DTmDOOSaq_DE,1854
96
- tb2j-0.9.9.6.data/scripts/TB2J_rotate.py,sha256=zgiDFuYZNmzKK0rwDmTaYD2OpRlmKA_VGeBx83w2Xwc,873
97
- tb2j-0.9.9.6.data/scripts/TB2J_rotateDM.py,sha256=kCvF7gotuqAX1VnJ06cwfVm7RrhrdtiV5v7d9P2Pn_E,567
98
- tb2j-0.9.9.6.data/scripts/abacus2J.py,sha256=4vCY7eih6JBc92rG6WZhUfcgf_GMJq2H21TweRaWG3s,1823
99
- tb2j-0.9.9.6.data/scripts/siesta2J.py,sha256=QJ6c0DbqxaqYEesxiL5R9nK9-flNLrr7hajKfCwirYc,2318
100
- tb2j-0.9.9.6.data/scripts/wann2J.py,sha256=OA31VHEXbQMD-JozoLUHDF6vB9Sr62d804OApSKtSnU,3240
101
- tb2j-0.9.9.6.dist-info/licenses/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
102
- tb2j-0.9.9.6.dist-info/METADATA,sha256=IgCZdXn3F2aPwgNULjxTLVW_5f9rarNR3gW-asYa3yU,1686
103
- tb2j-0.9.9.6.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
104
- tb2j-0.9.9.6.dist-info/entry_points.txt,sha256=Hdz1WC9waUzyFVmowKnbbZ6j-J4adHh_Ko6JpxGYAtE,131
105
- tb2j-0.9.9.6.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
106
- tb2j-0.9.9.6.dist-info/RECORD,,
90
+ tb2j-0.9.9.7.data/scripts/TB2J_downfold.py,sha256=i4BVqnpDdgrX_amookVWeLGefGBn-qeAutWiwuY9SfQ,2099
91
+ tb2j-0.9.9.7.data/scripts/TB2J_eigen.py,sha256=Qs9v2hnMm2Tpfoa4h53muUKty2dZjwx8948MBoQooNg,1128
92
+ tb2j-0.9.9.7.data/scripts/TB2J_magnon.py,sha256=q7UwAmorRcFNk4tfE7gl_ny05l6p7pbD9Wm_LkIpKEw,3101
93
+ tb2j-0.9.9.7.data/scripts/TB2J_magnon2.py,sha256=tMa7Fg_Wd2UytnrH3C_AsgGM7BciUW0iy6NiPlWvar8,1920
94
+ tb2j-0.9.9.7.data/scripts/TB2J_magnon_dos.py,sha256=TMXQvD2dIbO5FZ4tUMmxJgCgH2O2hDAPUNfEKO4z-x4,110
95
+ tb2j-0.9.9.7.data/scripts/TB2J_merge.py,sha256=y834SF4rIRn1L1ptkhczvavQpC-8Px6DTmDOOSaq_DE,1854
96
+ tb2j-0.9.9.7.data/scripts/TB2J_rotate.py,sha256=zgiDFuYZNmzKK0rwDmTaYD2OpRlmKA_VGeBx83w2Xwc,873
97
+ tb2j-0.9.9.7.data/scripts/TB2J_rotateDM.py,sha256=kCvF7gotuqAX1VnJ06cwfVm7RrhrdtiV5v7d9P2Pn_E,567
98
+ tb2j-0.9.9.7.data/scripts/abacus2J.py,sha256=ozYI7qZyja1WEs9oCYVpeYAfVj5PGhehhmdZFcvrd3g,1795
99
+ tb2j-0.9.9.7.data/scripts/siesta2J.py,sha256=QJ6c0DbqxaqYEesxiL5R9nK9-flNLrr7hajKfCwirYc,2318
100
+ tb2j-0.9.9.7.data/scripts/wann2J.py,sha256=OA31VHEXbQMD-JozoLUHDF6vB9Sr62d804OApSKtSnU,3240
101
+ tb2j-0.9.9.7.dist-info/licenses/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
102
+ tb2j-0.9.9.7.dist-info/METADATA,sha256=bQMdg6SXAqj7iZUkmcF96eyoVl0EnnAwiz0oJzC38kc,1686
103
+ tb2j-0.9.9.7.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
104
+ tb2j-0.9.9.7.dist-info/entry_points.txt,sha256=Hdz1WC9waUzyFVmowKnbbZ6j-J4adHh_Ko6JpxGYAtE,131
105
+ tb2j-0.9.9.7.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
106
+ tb2j-0.9.9.7.dist-info/RECORD,,
{tb2j-0.9.9.6.dist-info → tb2j-0.9.9.7.dist-info}/WHEEL RENAMED
File without changes