TB2J 0.9.0.3__py3-none-any.whl → 0.9.0.5__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 (29) hide show
  1. TB2J/Jdownfolder.py +3 -3
  2. TB2J/MAE.py +188 -0
  3. TB2J/cut_cell.py +82 -0
  4. TB2J/io_exchange/io_exchange.py +12 -0
  5. TB2J/io_exchange/io_pickle.py +0 -0
  6. TB2J/lawaf/__init__.py +0 -0
  7. TB2J/lawaf/lawaf_interface.py +433 -0
  8. TB2J/manager.py +26 -3
  9. TB2J/patch.py +50 -0
  10. TB2J/spinham/h_matrix.py +68 -0
  11. TB2J/spinham/obtain_J.py +79 -0
  12. TB2J/supercell.py +532 -0
  13. TB2J/symmetrize_J.py +121 -0
  14. {TB2J-0.9.0.3.data → TB2J-0.9.0.5.data}/scripts/TB2J_downfold.py +2 -2
  15. {TB2J-0.9.0.3.dist-info → TB2J-0.9.0.5.dist-info}/METADATA +2 -1
  16. {TB2J-0.9.0.3.dist-info → TB2J-0.9.0.5.dist-info}/RECORD +29 -18
  17. {TB2J-0.9.0.3.dist-info → TB2J-0.9.0.5.dist-info}/WHEEL +1 -1
  18. TB2J-0.9.0.5.dist-info/entry_points.txt +2 -0
  19. {TB2J-0.9.0.3.data → TB2J-0.9.0.5.data}/scripts/TB2J_eigen.py +0 -0
  20. {TB2J-0.9.0.3.data → TB2J-0.9.0.5.data}/scripts/TB2J_magnon.py +0 -0
  21. {TB2J-0.9.0.3.data → TB2J-0.9.0.5.data}/scripts/TB2J_magnon_dos.py +0 -0
  22. {TB2J-0.9.0.3.data → TB2J-0.9.0.5.data}/scripts/TB2J_merge.py +0 -0
  23. {TB2J-0.9.0.3.data → TB2J-0.9.0.5.data}/scripts/TB2J_rotate.py +0 -0
  24. {TB2J-0.9.0.3.data → TB2J-0.9.0.5.data}/scripts/TB2J_rotateDM.py +0 -0
  25. {TB2J-0.9.0.3.data → TB2J-0.9.0.5.data}/scripts/abacus2J.py +0 -0
  26. {TB2J-0.9.0.3.data → TB2J-0.9.0.5.data}/scripts/siesta2J.py +0 -0
  27. {TB2J-0.9.0.3.data → TB2J-0.9.0.5.data}/scripts/wann2J.py +0 -0
  28. {TB2J-0.9.0.3.dist-info → TB2J-0.9.0.5.dist-info}/LICENSE +0 -0
  29. {TB2J-0.9.0.3.dist-info → TB2J-0.9.0.5.dist-info}/top_level.txt +0 -0
{TB2J-0.9.0.3.dist-info → TB2J-0.9.0.5.dist-info}/RECORD RENAMED
@@ -1,11 +1,13 @@
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- TB2J/Jdownfolder.py,sha256=Rmg6KfQ-Lkhei5daTJ2POzr0XL-R1WM-rzUnDcfoDhc,9595
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+ TB2J/Jdownfolder.py,sha256=zePG1SXj0gELBrfGsN4pulWmUa6VqgIurfAL0mLQrOI,9616
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  TB2J/Jtensor.py,sha256=t6OsqrSlYW6Im4H7ykVAW8Al_pFXN4C5yj2UEsV6r7g,3181
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+ TB2J/MAE.py,sha256=-KWqxjKJvPFuxsMjm0c3nESyUFDeFTqsV7QzPJN-Fxo,7579
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  TB2J/Oiju.py,sha256=cNGv8N5uH_swGq7cnAt2OyiDfqtjLlLrwseGu0E4iaM,3383
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  TB2J/Oiju_epc.py,sha256=oytM3NYW7nWmklrGgNlqwIpI_JYv_hb7ZnR4o9nYNog,6809
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  TB2J/__init__.py,sha256=hcEWkag_UvLm1ZSbjsgcTWkGVlR3Bwmzg1QYAwsvf-g,24
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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
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  TB2J/epc.py,sha256=zLbtqZJhDr8DnnGN6YENcXwrMb3Qxu6KB08mLy9Pw20,3474
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  TB2J/exchange.py,sha256=dsXQhlxXaBurxa7z3YkBjqmEFFtfEy1xaHf0VT3eKZE,29581
@@ -17,16 +19,19 @@ TB2J/green.py,sha256=QAJbDaR91QLres5gUPk37iqVsuQdPTt92VtEYLCl240,13170
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  TB2J/greentest.py,sha256=2ISSfhor9ecSEOi_E6b4Cv26wEIQlwlzca0ru8z44_E,1603
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  TB2J/io_merge.py,sha256=E1_GfAB2HGpW-ipaO2lqU9SvaslwkiLxssn4DqJpMT8,6899
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  TB2J/kpoints.py,sha256=6XK2KqTncidEq3o9GuO6VEZRPNTRtWeXg9QfcV-9smI,532
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- TB2J/manager.py,sha256=4-4x9jJRHpUEqJuhc5HqpXfh2-Ze5G9Wg8gOtn-AqR4,15372
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+ TB2J/manager.py,sha256=UQOFNsfFDAeQXbU4pWJWhnFfU6m11hxslPjn_JN_V14,15903
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  TB2J/mathutils.py,sha256=tHA6q3KPDpXLIbZHdDZ2NU5s886VVM_oEG490zQ6Ris,300
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  TB2J/myTB.py,sha256=ok_B4my29bOIghMSZfx0Es6G8FaXaIiLP4gPxTdSj00,17659
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  TB2J/orbmap.py,sha256=RCMJkOPGbfPrcZzcc5ia1ZMKBQWxGcyj8W1ve8BJaEw,6669
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+ TB2J/patch.py,sha256=Z3KZklID9U8zKuk6Ek1Tq95JcY3eT4770dsdcXz6mAA,1067
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  TB2J/pauli.py,sha256=zOELm7Vgxw6SMaO5l7qVWx1pBKZt25RLnEpnVM3dz_0,4545
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  TB2J/pert.py,sha256=RaCJfewl0doht4cjAnzzGKe-uj2le4aqe0iPKFrq9fo,1192
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  TB2J/plot.py,sha256=AnFIFWE2vlmj7Z6f_7-dX_O1stJN-qbuiurPj43dUCM,4104
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  TB2J/rotate_atoms.py,sha256=Dwptn-wdDW4zYzjYb95yxTzuZOe9WPuLjh3d3-YcSs0,3277
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  TB2J/rotate_siestaDM.py,sha256=eR97rspdrRaK9YTwQwUKfobI0S9UnEcbEZ2f5IgR7Tk,1070
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  TB2J/sisl_wrapper.py,sha256=A5x1-tt8efUSPeGY5wM5m6-pJYQFXTCzQHVqD6RBa2g,14792
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+ TB2J/supercell.py,sha256=4hgLGPBLRUDhtD-eF29v46ex7fHdkH-OENjS2wGLFww,19588
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+ TB2J/symmetrize_J.py,sha256=4kNafz5VOg7SbqSHIkJ9g5Bo5c1Od6QdFJ_lkmEQGjw,3846
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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
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  TB2J/utils.py,sha256=DHkc7BK0KUGesfoAv1OxMgIw_iZzcFXh--3ybsFSd_c,12535
@@ -45,12 +50,15 @@ TB2J/abacus/test_read_stru.py,sha256=CpK4zWhlCVAMCmYQmp9Hy-A40OblZQLFpo5JokpNcWQ
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  TB2J/external/__init__.py,sha256=yD_ZIMi76H49rj6GAQpiB7UlKa3TgSaMkkLHT6M-8w8,137
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  TB2J/external/p_tqdm.py,sha256=ug1jy3-43r8iW7bC37xzPSIe0EjYKH_GUluGzMiQiDw,5831
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  TB2J/io_exchange/__init__.py,sha256=KfGHum7B8E4G_KKfillqw0lErtoyKEuFUUttHLs-mg4,32
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- TB2J/io_exchange/io_exchange.py,sha256=RxCZ7OOxhiIzGrIidCOqxNbgLsrHUfCqDVinMvrPdmI,19354
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+ TB2J/io_exchange/io_exchange.py,sha256=OhwWD0NTmvp06TlTP7Q_sDHEWrWB_TxW1S70h3TStvw,19786
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  TB2J/io_exchange/io_multibinit.py,sha256=8PDmWxzGuv-GwJosj2ZTmiyNY_duFVWJ4ekCuSqGdd8,6739
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+ TB2J/io_exchange/io_pickle.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  TB2J/io_exchange/io_tomsasd.py,sha256=NqkAC1Fl-CUnFA21eBzSy_S5F_oeQFJysw4UukQbN8o,4173
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  TB2J/io_exchange/io_txt.py,sha256=BMr1eSILlKpgtjvDx7uw2VMAkEKSvGEPNxpaT_zev0I,10547
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  TB2J/io_exchange/io_uppasd.py,sha256=bI4iPEgnK4TvCZNvb6x2xYXgjW7pEehCqmcizy2pqFU,3301
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  TB2J/io_exchange/io_vampire.py,sha256=UllC4twf06_q2vBCnAYFzEDGvS8mSefwQXDquBuyc0M,5583
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+ TB2J/lawaf/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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+ TB2J/lawaf/lawaf_interface.py,sha256=4-4x9jJRHpUEqJuhc5HqpXfh2-Ze5G9Wg8gOtn-AqR4,15372
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  TB2J/mathutils/__init__.py,sha256=tQLBfHkZqdVfVxPOahy42qMUkFYnFFFhM-uc4QsYFxI,27
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  TB2J/mathutils/fermi.py,sha256=tzEicVoxE_5DxPDDZMvi4ynR1_Iqf-Qh0-0zfm-iVBo,480
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  TB2J/mathutils/kR_convert.py,sha256=p_9XWJVNanTzTK2rI6KRjTkbSq42la6N448-zJOsMwY,2671
@@ -59,8 +67,10 @@ TB2J/mathutils/rotate_spin.py,sha256=XtfwHGfIqI9nRYZcCd_yQ3Ud1AXVJj9fwqIHloMcaCs
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  TB2J/spinham/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  TB2J/spinham/base_parser.py,sha256=oQRHvFE_BlUtTaTZykKgvicu40oXcbICB-D1aAt-qlA,2196
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  TB2J/spinham/constants.py,sha256=y4-hRyl5EAR42k24Oa5XhAsUQtKVn1MAgyqNf-p3PrM,762
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+ TB2J/spinham/h_matrix.py,sha256=MfHIz6RViKkEB3Mu-WcwNx5uk7A5sjAlbqVG9wYA4xk,2784
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  TB2J/spinham/hamiltonian.py,sha256=OfsjlGIgFwpXaohopZcgPamSfjm3X46_zc245eyTr_A,16607
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  TB2J/spinham/hamiltonian_terms.py,sha256=7e84tfEjvAfZltUkrSWi1sUEiW_itLKy83lxi5iBpcQ,9714
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+ TB2J/spinham/obtain_J.py,sha256=sg8tiCRRLEN57Olb3MHIuqkDhAkmu-w87AkM00ylXtA,2401
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  TB2J/spinham/plot.py,sha256=tLLNqFAATVrP1kmSVLPKzn686i-CUyqu4qgOcs-okHI,6599
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  TB2J/spinham/qsolver.py,sha256=Sr9I3aGfVNYn5wzwPx1QonHe6ZZUXBAujWRa7nTA5u4,4986
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  TB2J/spinham/spin_api.py,sha256=oN3AKg1WQl0YzR4f5ealcJOaVoAy8d7HodIwrbXvQeY,2219
@@ -69,18 +79,19 @@ 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
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- TB2J-0.9.0.3.data/scripts/TB2J_downfold.py,sha256=i4BVqnpDdgrX_amookVWeLGefGBn-qeAutWiwuY9SfQ,2099
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- TB2J-0.9.0.3.data/scripts/TB2J_eigen.py,sha256=Qs9v2hnMm2Tpfoa4h53muUKty2dZjwx8948MBoQooNg,1128
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- TB2J-0.9.0.3.data/scripts/TB2J_magnon.py,sha256=q7UwAmorRcFNk4tfE7gl_ny05l6p7pbD9Wm_LkIpKEw,3101
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- TB2J-0.9.0.3.data/scripts/TB2J_magnon_dos.py,sha256=TMXQvD2dIbO5FZ4tUMmxJgCgH2O2hDAPUNfEKO4z-x4,110
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- TB2J-0.9.0.3.data/scripts/TB2J_merge.py,sha256=y834SF4rIRn1L1ptkhczvavQpC-8Px6DTmDOOSaq_DE,1854
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- TB2J-0.9.0.3.data/scripts/TB2J_rotate.py,sha256=zgiDFuYZNmzKK0rwDmTaYD2OpRlmKA_VGeBx83w2Xwc,873
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- TB2J-0.9.0.3.data/scripts/TB2J_rotateDM.py,sha256=kCvF7gotuqAX1VnJ06cwfVm7RrhrdtiV5v7d9P2Pn_E,567
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- TB2J-0.9.0.3.data/scripts/abacus2J.py,sha256=M4B07lvTCDczTPTqvnDh_PERzCARAd09TLKv4aIdSQM,4408
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- TB2J-0.9.0.3.data/scripts/siesta2J.py,sha256=hBzS7ZgoHM3oXlTCQd-xVA07Ks2FiIwyRpQWUFITRPE,4303
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- TB2J-0.9.0.3.data/scripts/wann2J.py,sha256=2t2hWwyELskYCwkGDziCgiIAnfr6odLLJ6cQBJ2RQwQ,5714
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- TB2J-0.9.0.3.dist-info/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
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- TB2J-0.9.0.3.dist-info/METADATA,sha256=Vj1aJnognG0_1yHXRKsFzGEce2uxyCA6xo7t7KCE8jQ,1420
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- TB2J-0.9.0.3.dist-info/WHEEL,sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ,92
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- TB2J-0.9.0.3.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
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- TB2J-0.9.0.3.dist-info/RECORD,,
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+ TB2J-0.9.0.5.data/scripts/TB2J_downfold.py,sha256=BBq2qScl8tT4mpykr5HdM1bQZv4OY2zlwyw8SK_pBKQ,2099
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+ TB2J-0.9.0.5.data/scripts/TB2J_eigen.py,sha256=Qs9v2hnMm2Tpfoa4h53muUKty2dZjwx8948MBoQooNg,1128
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+ TB2J-0.9.0.5.data/scripts/TB2J_magnon.py,sha256=q7UwAmorRcFNk4tfE7gl_ny05l6p7pbD9Wm_LkIpKEw,3101
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+ TB2J-0.9.0.5.data/scripts/TB2J_magnon_dos.py,sha256=TMXQvD2dIbO5FZ4tUMmxJgCgH2O2hDAPUNfEKO4z-x4,110
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+ TB2J-0.9.0.5.data/scripts/TB2J_merge.py,sha256=y834SF4rIRn1L1ptkhczvavQpC-8Px6DTmDOOSaq_DE,1854
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+ TB2J-0.9.0.5.data/scripts/TB2J_rotate.py,sha256=zgiDFuYZNmzKK0rwDmTaYD2OpRlmKA_VGeBx83w2Xwc,873
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+ TB2J-0.9.0.5.data/scripts/TB2J_rotateDM.py,sha256=kCvF7gotuqAX1VnJ06cwfVm7RrhrdtiV5v7d9P2Pn_E,567
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+ TB2J-0.9.0.5.data/scripts/abacus2J.py,sha256=M4B07lvTCDczTPTqvnDh_PERzCARAd09TLKv4aIdSQM,4408
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+ TB2J-0.9.0.5.data/scripts/siesta2J.py,sha256=hBzS7ZgoHM3oXlTCQd-xVA07Ks2FiIwyRpQWUFITRPE,4303
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+ TB2J-0.9.0.5.data/scripts/wann2J.py,sha256=2t2hWwyELskYCwkGDziCgiIAnfr6odLLJ6cQBJ2RQwQ,5714
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+ TB2J-0.9.0.5.dist-info/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
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+ TB2J-0.9.0.5.dist-info/METADATA,sha256=RYC3Ffd5S4P7GX28NCjIrO1QDp1BPTBkjkVAihabUwg,1450
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+ TB2J-0.9.0.5.dist-info/WHEEL,sha256=GV9aMThwP_4oNCtvEC2ec3qUYutgWeAzklro_0m4WJQ,91
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+ TB2J-0.9.0.5.dist-info/entry_points.txt,sha256=RSoZk48jLcnVLGipFtQ3sFs9S7gbaMbX8VzVWomHjcg,74
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+ TB2J-0.9.0.5.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
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+ TB2J-0.9.0.5.dist-info/RECORD,,
{TB2J-0.9.0.3.dist-info → TB2J-0.9.0.5.dist-info}/WHEEL RENAMED
@@ -1,5 +1,5 @@
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  Wheel-Version: 1.0
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- Generator: bdist_wheel (0.43.0)
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+ Generator: setuptools (75.1.0)
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  Root-Is-Purelib: true
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  Tag: py3-none-any
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TB2J-0.9.0.5.dist-info/entry_points.txt ADDED
@@ -0,0 +1,2 @@
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+ [console_scripts]
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+ TB2J_symmetrize.py = TB2J.symmetrize_J:symmetrize_J_cli