TB2J 0.9.0.1__py3-none-any.whl → 0.9.0.3__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 (30) hide show
  1. TB2J/Jdownfolder.py +110 -24
  2. TB2J/Jtensor.py +1 -1
  3. TB2J/abacus/MAE.py +320 -0
  4. TB2J/abacus/abacus_wrapper.py +20 -2
  5. TB2J/abacus/occupations.py +278 -0
  6. TB2J/abacus/test_density_matrix.py +38 -0
  7. TB2J/green.py +2 -13
  8. TB2J/io_merge.py +2 -1
  9. TB2J/mathutils/__init__.py +1 -0
  10. TB2J/mathutils/fermi.py +22 -0
  11. TB2J/mathutils/kR_convert.py +90 -0
  12. TB2J/mathutils/lowdin.py +12 -0
  13. TB2J/mathutils/rotate_spin.py +35 -0
  14. TB2J/pauli.py +17 -0
  15. TB2J/utils.py +82 -1
  16. {TB2J-0.9.0.1.data → TB2J-0.9.0.3.data}/scripts/TB2J_downfold.py +8 -0
  17. {TB2J-0.9.0.1.dist-info → TB2J-0.9.0.3.dist-info}/METADATA +1 -1
  18. {TB2J-0.9.0.1.dist-info → TB2J-0.9.0.3.dist-info}/RECORD +30 -22
  19. {TB2J-0.9.0.1.dist-info → TB2J-0.9.0.3.dist-info}/WHEEL +1 -1
  20. {TB2J-0.9.0.1.data → TB2J-0.9.0.3.data}/scripts/TB2J_eigen.py +0 -0
  21. {TB2J-0.9.0.1.data → TB2J-0.9.0.3.data}/scripts/TB2J_magnon.py +0 -0
  22. {TB2J-0.9.0.1.data → TB2J-0.9.0.3.data}/scripts/TB2J_magnon_dos.py +0 -0
  23. {TB2J-0.9.0.1.data → TB2J-0.9.0.3.data}/scripts/TB2J_merge.py +0 -0
  24. {TB2J-0.9.0.1.data → TB2J-0.9.0.3.data}/scripts/TB2J_rotate.py +0 -0
  25. {TB2J-0.9.0.1.data → TB2J-0.9.0.3.data}/scripts/TB2J_rotateDM.py +0 -0
  26. {TB2J-0.9.0.1.data → TB2J-0.9.0.3.data}/scripts/abacus2J.py +0 -0
  27. {TB2J-0.9.0.1.data → TB2J-0.9.0.3.data}/scripts/siesta2J.py +0 -0
  28. {TB2J-0.9.0.1.data → TB2J-0.9.0.3.data}/scripts/wann2J.py +0 -0
  29. {TB2J-0.9.0.1.dist-info → TB2J-0.9.0.3.dist-info}/LICENSE +0 -0
  30. {TB2J-0.9.0.1.dist-info → TB2J-0.9.0.3.dist-info}/top_level.txt +0 -0
@@ -1,5 +1,5 @@
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- TB2J/Jdownfolder.py,sha256=Nw2ixvn2Uq-o1wficz6rdaYHjfRN3U_kQCvrNJGNb68,6980
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- TB2J/Jtensor.py,sha256=0fhfOcfVQGu75gytEnApKWTJZfg9ksKJ0anJgco5wRQ,3179
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+ TB2J/Jdownfolder.py,sha256=Rmg6KfQ-Lkhei5daTJ2POzr0XL-R1WM-rzUnDcfoDhc,9595
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+ TB2J/Jtensor.py,sha256=t6OsqrSlYW6Im4H7ykVAW8Al_pFXN4C5yj2UEsV6r7g,3181
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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
@@ -13,15 +13,15 @@ TB2J/exchangeCL2.py,sha256=TIr-d2X56AiGe4qEhyXyZhRuwXvQG6clJMwDmjnTOaE,10985
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  TB2J/exchange_pert.py,sha256=jmFMtQbYa_uczM4VAeS6TijkIHRFIqEzZJswzE9Wfuo,8523
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  TB2J/exchange_qspace.py,sha256=ZL68qBGFUaQ9BsSPsJaaoWOr9RssPiqX34R_9I3nk_8,8436
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  TB2J/gpaw_wrapper.py,sha256=aJ--9Dtyq7jOP1Hkh-Sh1nWcfXm6zKcljOCO0DNCAr0,6890
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- TB2J/green.py,sha256=X-D8UZcIyz6zh_0W9VgUUv5yXPP3KWJ6C03m6CMWE3o,13377
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+ 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=t85k3L6IL9X5ys-PWK7CzResb3xJsyqM3LAlKPUe9vM,6825
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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/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/pauli.py,sha256=_FIF62jq2CkQdWC473a3S2F6NmzCdeCnglO9PjNVmMI,4120
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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
@@ -29,14 +29,17 @@ 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/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=_ARYKAeWfP1p5w0mEl-d7KwNfXoqC85TveYl0iCBD3c,9880
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+ TB2J/utils.py,sha256=DHkc7BK0KUGesfoAv1OxMgIw_iZzcFXh--3ybsFSd_c,12535
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  TB2J/versioninfo.py,sha256=wZwS9QDFRVDe7rf8JyPDDI8UGdTQiO6Pb_sWv8GAegA,337
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+ TB2J/abacus/MAE.py,sha256=q9aSVDRZFAnZL3gHdNmde7sxj80oe-BRjwDO-ipyfew,12237
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  TB2J/abacus/__init__.py,sha256=5sHiDnF2L-Y80QeET9zOiS83a5T_TQAXvnIhcYB6wNU,56
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  TB2J/abacus/abacus_api.py,sha256=D_NyXW-Pno92d3RVHByx0l1HDPHQAvXsmQVt8cfIGR8,7267
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- TB2J/abacus/abacus_wrapper.py,sha256=QR3ZW6v-d7dgneKwBO5s9FfCjBp-fkWMEaTO4SlcROA,8461
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+ TB2J/abacus/abacus_wrapper.py,sha256=PaO7qEE-h1tv2nKsV8h2RZUrmAWjkw8MKapj8Fk9U5s,9006
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  TB2J/abacus/gen_exchange_abacus.py,sha256=lKZqkWMnLQtaSwgn8O5Fzr-pV6tzwoMqfZU_vbET6gU,2973
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+ TB2J/abacus/occupations.py,sha256=vaMVeZwldgzGDxjA7i3-2-V6akXjpgJwJFWKozJ-l2k,8947
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  TB2J/abacus/orbital_api.py,sha256=l48Hn5z7TA0TH7Is4NDmz74b6B9L2ztYO4dRR37U4mQ,1562
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  TB2J/abacus/stru_api.py,sha256=aBKKlZ2hvAZChVCfNxRdxH51rfHKqZn6kOlazY-yW8k,67888
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+ TB2J/abacus/test_density_matrix.py,sha256=f0xHOTzIssT-XTvBJrQHU0JVbvBYOE1Mduh-j7qiLO8,774
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  TB2J/abacus/test_read_HRSR.py,sha256=cAT-e79jGjCBXLTJ9UYX0WvalG_yD4Awl79tTOUcwaQ,1254
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  TB2J/abacus/test_read_stru.py,sha256=CpK4zWhlCVAMCmYQmp9Hy-A40OblZQLFpo5JokpNcWQ,785
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  TB2J/external/__init__.py,sha256=yD_ZIMi76H49rj6GAQpiB7UlKa3TgSaMkkLHT6M-8w8,137
@@ -48,6 +51,11 @@ TB2J/io_exchange/io_tomsasd.py,sha256=NqkAC1Fl-CUnFA21eBzSy_S5F_oeQFJysw4UukQbN8
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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/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
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+ TB2J/mathutils/lowdin.py,sha256=tHA6q3KPDpXLIbZHdDZ2NU5s886VVM_oEG490zQ6Ris,300
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+ TB2J/mathutils/rotate_spin.py,sha256=XtfwHGfIqI9nRYZcCd_yQ3Ud1AXVJj9fwqIHloMcaCs,1111
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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
@@ -61,18 +69,18 @@ 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-0.9.0.1.data/scripts/TB2J_downfold.py,sha256=F9oImXFysejCMP7eIBjbCX2jdHFOCvDW5beF1sG-UM8,1854
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- TB2J-0.9.0.1.data/scripts/TB2J_eigen.py,sha256=Qs9v2hnMm2Tpfoa4h53muUKty2dZjwx8948MBoQooNg,1128
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- TB2J-0.9.0.1.data/scripts/TB2J_magnon.py,sha256=q7UwAmorRcFNk4tfE7gl_ny05l6p7pbD9Wm_LkIpKEw,3101
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- TB2J-0.9.0.1.data/scripts/TB2J_magnon_dos.py,sha256=TMXQvD2dIbO5FZ4tUMmxJgCgH2O2hDAPUNfEKO4z-x4,110
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- TB2J-0.9.0.1.data/scripts/TB2J_merge.py,sha256=y834SF4rIRn1L1ptkhczvavQpC-8Px6DTmDOOSaq_DE,1854
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- TB2J-0.9.0.1.data/scripts/TB2J_rotate.py,sha256=zgiDFuYZNmzKK0rwDmTaYD2OpRlmKA_VGeBx83w2Xwc,873
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- TB2J-0.9.0.1.data/scripts/TB2J_rotateDM.py,sha256=kCvF7gotuqAX1VnJ06cwfVm7RrhrdtiV5v7d9P2Pn_E,567
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- TB2J-0.9.0.1.data/scripts/abacus2J.py,sha256=M4B07lvTCDczTPTqvnDh_PERzCARAd09TLKv4aIdSQM,4408
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- TB2J-0.9.0.1.data/scripts/siesta2J.py,sha256=hBzS7ZgoHM3oXlTCQd-xVA07Ks2FiIwyRpQWUFITRPE,4303
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- TB2J-0.9.0.1.data/scripts/wann2J.py,sha256=2t2hWwyELskYCwkGDziCgiIAnfr6odLLJ6cQBJ2RQwQ,5714
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- TB2J-0.9.0.1.dist-info/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
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- TB2J-0.9.0.1.dist-info/METADATA,sha256=ky_ng24tVY8IC_GQn9420M7jzPnCpUiNcp-QtFkUbsk,1420
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- TB2J-0.9.0.1.dist-info/WHEEL,sha256=oiQVh_5PnQM0E3gPdiz09WCNmwiHDMaGer_elqB3coM,92
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- TB2J-0.9.0.1.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
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- TB2J-0.9.0.1.dist-info/RECORD,,
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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,,
@@ -1,5 +1,5 @@
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  Wheel-Version: 1.0
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- Generator: bdist_wheel (0.42.0)
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+ Generator: bdist_wheel (0.43.0)
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  Root-Is-Purelib: true
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  Tag: py3-none-any
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