TB2J 0.9.12.7__py3-none-any.whl → 0.9.12.18__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 (36) hide show
  1. TB2J/.gitignore +5 -0
  2. TB2J/Jdownfolder.py +4 -3
  3. TB2J/MAEGreen.py +78 -60
  4. TB2J/__init__.py +0 -2
  5. TB2J/agent_files/debug_spinphon_fd/debug_main.py +156 -0
  6. TB2J/agent_files/debug_spinphon_fd/test_compute_dJdx.py +272 -0
  7. TB2J/agent_files/debug_spinphon_fd/test_ispin0_only.py +120 -0
  8. TB2J/agent_files/debug_spinphon_fd/test_no_d2j.py +31 -0
  9. TB2J/agent_files/debug_spinphon_fd/test_with_d2j.py +28 -0
  10. TB2J/anisotropy.py +2 -2
  11. TB2J/basis.py +0 -3
  12. TB2J/contour.py +3 -2
  13. TB2J/exchange.py +335 -47
  14. TB2J/exchangeCL2.py +283 -47
  15. TB2J/exchange_params.py +24 -0
  16. TB2J/gpaw_wrapper.py +0 -3
  17. TB2J/green.py +58 -33
  18. TB2J/interfaces/wannier90_interface.py +4 -4
  19. TB2J/io_exchange/io_espins.py +276 -0
  20. TB2J/io_exchange/io_exchange.py +11 -3
  21. TB2J/io_exchange/io_uppasd.py +0 -1
  22. TB2J/io_exchange/io_vampire.py +3 -1
  23. TB2J/myTB.py +11 -11
  24. TB2J/pauli.py +32 -2
  25. TB2J/plot.py +8 -7
  26. TB2J/rotate_atoms.py +10 -7
  27. TB2J/spinham/hamiltonian.py +0 -1
  28. TB2J/symmetrize_J.py +2 -2
  29. TB2J/tensor_rotate.py +1 -2
  30. TB2J/wannier/w90_tb_parser.py +0 -2
  31. {tb2j-0.9.12.7.dist-info → tb2j-0.9.12.18.dist-info}/METADATA +7 -7
  32. {tb2j-0.9.12.7.dist-info → tb2j-0.9.12.18.dist-info}/RECORD +36 -29
  33. {tb2j-0.9.12.7.dist-info → tb2j-0.9.12.18.dist-info}/WHEEL +0 -0
  34. {tb2j-0.9.12.7.dist-info → tb2j-0.9.12.18.dist-info}/entry_points.txt +0 -0
  35. {tb2j-0.9.12.7.dist-info → tb2j-0.9.12.18.dist-info}/licenses/LICENSE +0 -0
  36. {tb2j-0.9.12.7.dist-info → tb2j-0.9.12.18.dist-info}/top_level.txt +0 -0
{tb2j-0.9.12.7.dist-info → tb2j-0.9.12.18.dist-info}/RECORD RENAMED
@@ -1,42 +1,48 @@
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- TB2J/Jdownfolder.py,sha256=U6R8v6ZC-AgMA6wvvFPyacXX_lYJcRu1kzNr7aVB1tg,10827
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+ TB2J/.gitignore,sha256=0Q9EiAAZLJpONgoHwR1XcEskJykFEKfCc45KGH-C3zI,68
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+ TB2J/Jdownfolder.py,sha256=K8WrvU_5daH7eQgB53VymJPFRWZoOMlvQGgIca9GNt0,10885
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  TB2J/Jtensor.py,sha256=WRhpp5N92a6lA1jeM1hc7jYUoTOLIdMnIIKpdOyzjR4,3192
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  TB2J/MAE.py,sha256=fM8U-Dgp9HcQOEeC_kyZV1oVrygBvcux9BraUXVouvY,10994
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- TB2J/MAEGreen.py,sha256=zVLjQtFDFcRmC8PYm7MOgKnkOuFJEMKr-eoNBABUsMc,15759
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+ TB2J/MAEGreen.py,sha256=ytwu9mck0bourYG-e4_d2dcSmM2fxxzviHGowqShx-s,17011
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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=InMvlYShnmTAXsFy2f37MH2g5BaFYj-PTq6v-xGBOGg,89
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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/__init__.py,sha256=4snBkP_Q_-pFYbLHVoTWZ35Oo5zCX6tsPQ0_L8DKfFo,76
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+ TB2J/anisotropy.py,sha256=VaIDM_4IPT9dWkzruVWiR99FbcCbp5cn1LiNuqI-zv0,25465
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+ TB2J/basis.py,sha256=yoVL-jLGJ8ykdsMX3MpnjeNsAA_F07jy53HQ60bnt3o,1479
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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/contour.py,sha256=qavPsWiyR3IFm8uJlioZZI0I2PlJV_vNTwXVwipJwy0,3310
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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=qDID0faZOWggPLaIC8QY2tOinZaEFU88FNqOJid53-s,26937
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- TB2J/exchangeCL2.py,sha256=1b0Lx5dSjgCUYSSng5cqJzo-hmXCD91cbaes9jqsU5s,11474
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- TB2J/exchange_params.py,sha256=RZ7xmWJTgwbp1OZDWWXhFmTt4DPBfabEgfcmfD9Nq4Q,8030
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+ TB2J/exchange.py,sha256=kl-pmyNAu02FzAkeqy7nrXi97HQlmw7ByM2LllHVzsk,39547
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+ TB2J/exchangeCL2.py,sha256=pi547zshbo1SDegw32tpONKEc4RJ2w1urjgGc6opJQ8,22116
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+ TB2J/exchange_params.py,sha256=LxV9P9tui4FGqTa-lyahzKO0UcoGU2ZKyMPGVl0YsS4,9071
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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=ySXjoV3Cj_E2C41dRfc3TkS7M4vmM6qcHXkt-_-jxsY,17071
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+ TB2J/gpaw_wrapper.py,sha256=cnXwDDN-pcfxRI3o5OTNjgql8CkxylltFZy9bDxOffU,6813
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+ TB2J/green.py,sha256=cPX6rx5Ed-TYCt_yREq5kBsxbm7j7nMtsa8H5zTHVIw,18139
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  TB2J/greentest.py,sha256=2ISSfhor9ecSEOi_E6b4Cv26wEIQlwlzca0ru8z44_E,1603
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  TB2J/io_merge.py,sha256=mgoc8ZUP_a_g-9KvWWISp25qo6aBJ8TQsDsBrMSB5nk,7509
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  TB2J/kpoints.py,sha256=9L7tBarFBHoIhpuc9zuwA6HdnlgH834SQrPek4yRoWk,3191
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- TB2J/myTB.py,sha256=ok_B4my29bOIghMSZfx0Es6G8FaXaIiLP4gPxTdSj00,17659
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+ TB2J/myTB.py,sha256=6fP6ZlHxejUzgglr0b_hsxv137sQrltozladTKSczFo,17603
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  TB2J/mycfr.py,sha256=ZF1PEE2khlKd_4gPyMkoNXepX3XqwWAL2kDbRJNVX-Y,3908
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  TB2J/orbital_magmom.py,sha256=JTwO9ZDgRRQndqR9aFIua4eTvwLMoGsTiY_HaIPMZ2I,889
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  TB2J/orbmap.py,sha256=XLQjKMxCy2eADaM5eb2F_zG08V7lzpXJxp5uEtTeVYI,7194
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- TB2J/pauli.py,sha256=ESpAhk6LG5ugzuW1YFUTqiDxcg-pQ7wNnzR2FtUnvKM,5295
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+ TB2J/pauli.py,sha256=XHXFBLiGYl0X67mcIgtwjKXrH0IN16ueoQS392x1AM0,6218
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  TB2J/pert.py,sha256=RaCJfewl0doht4cjAnzzGKe-uj2le4aqe0iPKFrq9fo,1192
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- TB2J/plot.py,sha256=-QJXd6QCIEaeLXvIHEfSoaOpb3CyfVDocmahBVE6B_c,4116
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- TB2J/rotate_atoms.py,sha256=Dwptn-wdDW4zYzjYb95yxTzuZOe9WPuLjh3d3-YcSs0,3277
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+ TB2J/plot.py,sha256=AhZW7ThKYWVZR8L_T2WhvBoqtw1CkrwG1TxgExtvQYI,4079
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+ TB2J/rotate_atoms.py,sha256=taVNQh2OISHx-nuktRNOwDCbz2a_iKTIghCIT_ld250,3250
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  TB2J/rotate_siestaDM.py,sha256=I4ytO8uFP8_GFyBs9-zMdiMSZS3Y3lj2dSLfNBNI2ZY,1078
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  TB2J/sisl_wrapper.py,sha256=A5x1-tt8efUSPeGY5wM5m6-pJYQFXTCzQHVqD6RBa2g,14792
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- TB2J/symmetrize_J.py,sha256=pv65f7TXW371kfnByIkg885XFEGg4UmWlzqY7cOUNAk,4474
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- TB2J/tensor_rotate.py,sha256=4-DfT_Mg5e40fbd74M5W0D5DqmUq-kVOOLDkkkI834A,8083
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+ TB2J/symmetrize_J.py,sha256=woZfqWe-NSDBpS_LZAgSXjd2Bkmy6JbVHE4URLfKjaQ,4476
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+ TB2J/tensor_rotate.py,sha256=ZAC52knugXNJHpvpqSrmrHVdCs04b9v5X2F7rXV2zn4,8059
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  TB2J/thetaphi.py,sha256=Z7N3EOSM7rjHd7b9HxMYLPQO__uR0VwEiV9b471Yudc,399
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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
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  TB2J/versioninfo.py,sha256=saxQPcaJfCExOjEj-fPln1CRbVMCFEV57JUQnf_b3zw,414
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+ TB2J/agent_files/debug_spinphon_fd/debug_main.py,sha256=e8wUIgQLRxhi3EuSHKsC_w7fGhlEo72Kzd5Rt1eAFMo,6610
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+ TB2J/agent_files/debug_spinphon_fd/test_compute_dJdx.py,sha256=QyFmwtc-U9Kv0yaS9j6P8XacrCynGZwJxUeJMeNV2bw,10241
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+ TB2J/agent_files/debug_spinphon_fd/test_ispin0_only.py,sha256=WV9FXUH2zO9rmT3h3jnaasZVRoFMEYOExZQB5g6JlOE,4586
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+ TB2J/agent_files/debug_spinphon_fd/test_no_d2j.py,sha256=-f6gG6ODBd1m-Iz3jPZixhPuYZKftqG16zYm2d0GBSQ,1100
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+ TB2J/agent_files/debug_spinphon_fd/test_with_d2j.py,sha256=Yiibt58FfFb5oS75CtHbsvtf8rJi98Pqrj2vuOxBBFs,982
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  TB2J/downfold/Hdownfolder.py,sha256=EmNy5SCxR-5u64Yprec3PX7H3tvaMj0-jOnsVolDRbs,8152
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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
@@ -45,7 +51,7 @@ TB2J/interfaces/gpaw_interface.py,sha256=GCDlJ-hRWfChvWwsgBDYSmVqO4sH9HAuGZTV9Gq
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  TB2J/interfaces/lawaf_interface.py,sha256=PieLnmppdafOYsgeHznqOou1g9L1sam5jOm3KaObdqo,4408
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  TB2J/interfaces/manager.py,sha256=PQMLEfMCT5GnDWSl2nI4JOgRPm_fysyR-6Y6l97xWcw,860
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  TB2J/interfaces/siesta_interface.py,sha256=Te9-Au0ZGAt-LfEnG8exUFD4lMj6uZu8RmHjopb0XLU,7595
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- TB2J/interfaces/wannier90_interface.py,sha256=qzRgXUBb7t1Aiegrl_RV51BB8csdtVM0EP0Z4pjmTcs,4467
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+ TB2J/interfaces/wannier90_interface.py,sha256=IlHjo1RPGBcmso14r3DIZHp-nHNlOmm3GcK81CrHFxY,4500
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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
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  TB2J/interfaces/abacus/abacus_wrapper.py,sha256=bQFnvvy-0hruTavH_VspMk1wD32t2UFybEkCgwkwle0,11941
@@ -56,12 +62,13 @@ TB2J/interfaces/abacus/test_density_matrix.py,sha256=bMWWJYtDS57SpPZ-eZXZ9Hr_UK4
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  TB2J/interfaces/abacus/test_read_HRSR.py,sha256=W1oO_yigT50Yb5_u-KB_IfTpM7kArGkBuMSMs0H4CTs,1235
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  TB2J/interfaces/abacus/test_read_stru.py,sha256=hoKPHVco8vwzC7Gao4bOPCdAPhh29x-9DTJJqRr7AYM,788
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  TB2J/io_exchange/__init__.py,sha256=LqEnG67qDVKt4hCUywDEQvUIJ7jsQjmtueOW_J16NOE,54
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- TB2J/io_exchange/io_exchange.py,sha256=_NRh0vUrnowOUUk7sndr2-LKfQnnXQeIVKC9K8pugFI,24698
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+ TB2J/io_exchange/io_espins.py,sha256=M5VP2z6QY88RtzP06ebqHoQy5ywchojz8gr9Uw9rATk,10615
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+ TB2J/io_exchange/io_exchange.py,sha256=VUCog9y120d3Zved-lJ-qIb0pazx1IdAs8SHl3B_MfM,24931
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  TB2J/io_exchange/io_txt.py,sha256=jFScdZ5W5_VNSEWYq6WDNKWeshZ0wxFfEzyjfvvU9MA,10601
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- TB2J/io_exchange/io_uppasd.py,sha256=bI4iPEgnK4TvCZNvb6x2xYXgjW7pEehCqmcizy2pqFU,3301
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- TB2J/io_exchange/io_vampire.py,sha256=vOStLmtCiWLp9GPhZpsAmrtaRHg9KSmtOM2Fky6yCQA,5762
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+ TB2J/io_exchange/io_uppasd.py,sha256=qhGhHbp3cZmwuBo1SrEBQulrPjEWPD3yRgVs-juQ7Fs,3268
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+ TB2J/io_exchange/io_vampire.py,sha256=nheRskvFdjEnWT8BRZ5ckZjC0dosno_PXB9erKPq_T4,5862
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@@ -95,7 +102,7 @@ TB2J/scripts/wann2J.py,sha256=djLBG3t4oEimokMG6TIFHyjp8u8DtnizN9coQXOTN7U,3254
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  TB2J/spinham/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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- TB2J/spinham/hamiltonian.py,sha256=OfsjlGIgFwpXaohopZcgPamSfjm3X46_zc245eyTr_A,16607
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+ TB2J/spinham/hamiltonian.py,sha256=x7ACIdZhblGMStsENk8lpqYGnT2YeIZEN2ikjC1H5Uk,16597
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- tb2j-0.9.12.7.dist-info/licenses/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
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- tb2j-0.9.12.7.dist-info/METADATA,sha256=xKTEEAWJ12fTonjhJRIcpEFs9zUlBcVEasug7atzo7w,4138
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- tb2j-0.9.12.7.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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- tb2j-0.9.12.7.dist-info/entry_points.txt,sha256=QlTwH3gCmaKBW48nr0FwGTd5LTThTiemw_36u7e1B7o,770
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- tb2j-0.9.12.7.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
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+ TB2J/wannier/w90_tb_parser.py,sha256=XPh0PNgX_fKYQodDOzZj6DKsvgULMQERU8Kjh4U2xZY,4563
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+ tb2j-0.9.12.18.dist-info/licenses/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
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+ tb2j-0.9.12.18.dist-info/METADATA,sha256=bE2PpSMQlLu4gllLxfmcIbHPgT_X8NbQ5b5L6kjObbs,4145
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+ tb2j-0.9.12.18.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+ tb2j-0.9.12.18.dist-info/entry_points.txt,sha256=QlTwH3gCmaKBW48nr0FwGTd5LTThTiemw_36u7e1B7o,770
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+ tb2j-0.9.12.18.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
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