TB2J 0.9.12.8__tar.gz → 0.9.12.9__tar.gz

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 (118) hide show
  1. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/PKG-INFO +1 -1
  2. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/scripts/wann2J.py +1 -1
  3. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J.egg-info/PKG-INFO +1 -1
  4. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/pyproject.toml +1 -1
  5. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/LICENSE +0 -0
  6. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/README.md +0 -0
  7. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/Jdownfolder.py +0 -0
  8. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/Jtensor.py +0 -0
  9. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/MAE.py +0 -0
  10. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/MAEGreen.py +0 -0
  11. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/Oiju.py +0 -0
  12. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/Oiju_epc.py +0 -0
  13. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/__init__.py +0 -0
  14. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/anisotropy.py +0 -0
  15. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/basis.py +0 -0
  16. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/citation.py +0 -0
  17. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/contour.py +0 -0
  18. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/density_matrix.py +0 -0
  19. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/downfold/Hdownfolder.py +0 -0
  20. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/epc.py +0 -0
  21. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/exchange.py +0 -0
  22. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/exchangeCL2.py +0 -0
  23. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/exchange_params.py +0 -0
  24. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/exchange_pert.py +0 -0
  25. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/exchange_qspace.py +0 -0
  26. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/external/__init__.py +0 -0
  27. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/external/p_tqdm.py +0 -0
  28. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/gpaw_wrapper.py +0 -0
  29. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/green.py +0 -0
  30. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/greentest.py +0 -0
  31. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/interfaces/__init__.py +0 -0
  32. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/interfaces/abacus/__init__.py +0 -0
  33. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/interfaces/abacus/abacus_api.py +0 -0
  34. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/interfaces/abacus/abacus_wrapper.py +0 -0
  35. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/interfaces/abacus/gen_exchange_abacus.py +0 -0
  36. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/interfaces/abacus/orbital_api.py +0 -0
  37. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/interfaces/abacus/stru_api.py +0 -0
  38. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/interfaces/abacus/test_density_matrix.py +0 -0
  39. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/interfaces/abacus/test_read_HRSR.py +0 -0
  40. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/interfaces/abacus/test_read_stru.py +0 -0
  41. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/interfaces/gpaw_interface.py +0 -0
  42. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/interfaces/lawaf_interface.py +0 -0
  43. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/interfaces/manager.py +0 -0
  44. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/interfaces/siesta_interface.py +0 -0
  45. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/interfaces/wannier90_interface.py +0 -0
  46. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/io_exchange/__init__.py +0 -0
  47. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/io_exchange/io_exchange.py +0 -0
  48. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/io_exchange/io_multibinit.py +0 -0
  49. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/io_exchange/io_tomsasd.py +0 -0
  50. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/io_exchange/io_txt.py +0 -0
  51. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/io_exchange/io_uppasd.py +0 -0
  52. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/io_exchange/io_vampire.py +0 -0
  53. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/io_merge.py +0 -0
  54. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/kpoints.py +0 -0
  55. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/magnon/__init__.py +0 -0
  56. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/magnon/io_exchange2.py +0 -0
  57. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/magnon/magnon3.py +0 -0
  58. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/magnon/magnon_band.py +0 -0
  59. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/magnon/magnon_dos.py +0 -0
  60. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/magnon/magnon_io.py +0 -0
  61. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/magnon/magnon_math.py +0 -0
  62. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/magnon/plot.py +0 -0
  63. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/magnon/plot_magnon_dos_cli.py +0 -0
  64. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/magnon/structure.py +0 -0
  65. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/mathutils/__init__.py +0 -0
  66. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/mathutils/auto_kpath.py +0 -0
  67. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/mathutils/fermi.py +0 -0
  68. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/mathutils/fibonacci_sphere.py +0 -0
  69. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/mathutils/kR_convert.py +0 -0
  70. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/mathutils/lowdin.py +0 -0
  71. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/mathutils/rotate_spin.py +0 -0
  72. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/myTB.py +0 -0
  73. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/mycfr.py +0 -0
  74. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/orbital_magmom.py +0 -0
  75. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/orbmap.py +0 -0
  76. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/pauli.py +0 -0
  77. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/pert.py +0 -0
  78. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/plot.py +0 -0
  79. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/rotate_atoms.py +0 -0
  80. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/rotate_siestaDM.py +0 -0
  81. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/scripts/TB2J_downfold.py +0 -0
  82. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/scripts/TB2J_eigen.py +0 -0
  83. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/scripts/TB2J_magnon.py +0 -0
  84. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/scripts/TB2J_magnon2.py +0 -0
  85. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/scripts/TB2J_magnon_dos.py +0 -0
  86. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/scripts/TB2J_merge.py +0 -0
  87. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/scripts/TB2J_plot_magnon_bands.py +0 -0
  88. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/scripts/TB2J_rotate.py +0 -0
  89. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/scripts/TB2J_rotateDM.py +0 -0
  90. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/scripts/__init__.py +0 -0
  91. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/scripts/abacus2J.py +0 -0
  92. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/scripts/siesta2J.py +0 -0
  93. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/sisl_wrapper.py +0 -0
  94. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/spinham/__init__.py +0 -0
  95. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/spinham/base_parser.py +0 -0
  96. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/spinham/constants.py +0 -0
  97. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/spinham/hamiltonian.py +0 -0
  98. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/spinham/hamiltonian_terms.py +0 -0
  99. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/spinham/plot.py +0 -0
  100. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/spinham/qsolver.py +0 -0
  101. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/spinham/spin_api.py +0 -0
  102. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/spinham/spin_xml.py +0 -0
  103. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/spinham/supercell.py +0 -0
  104. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/symmetrize_J.py +0 -0
  105. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/tensor_rotate.py +0 -0
  106. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/thetaphi.py +0 -0
  107. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/utest.py +0 -0
  108. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/utils.py +0 -0
  109. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/versioninfo.py +0 -0
  110. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/wannier/__init__.py +0 -0
  111. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/wannier/w90_parser.py +0 -0
  112. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/wannier/w90_tb_parser.py +0 -0
  113. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J.egg-info/SOURCES.txt +0 -0
  114. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J.egg-info/dependency_links.txt +0 -0
  115. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J.egg-info/entry_points.txt +0 -0
  116. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J.egg-info/requires.txt +0 -0
  117. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J.egg-info/top_level.txt +0 -0
  118. {tb2j-0.9.12.8 → tb2j-0.9.12.9}/setup.cfg +0 -0
{tb2j-0.9.12.8 → tb2j-0.9.12.9}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: TB2J
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- Version: 0.9.12.8
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+ Version: 0.9.12.9
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  Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
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  Author-email: Xu He <mailhexu@gmail.com>
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  Maintainer-email: Xu He <mailhexu@gmail.com>
{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/scripts/wann2J.py RENAMED
@@ -61,7 +61,7 @@ def run_wann2J():
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  if args.efermi is None:
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  print("Please input fermi energy using --efermi ")
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  sys.exit()
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- if args.elements is None or args.index_magnetic_atoms is None:
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+ if args.elements is None and args.index_magnetic_atoms is None:
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  print("Please input the magnetic elements, e.g. --elements Fe Ni")
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  sys.exit()
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: TB2J
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- Version: 0.9.12.8
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+ Version: 0.9.12.9
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  Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
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  Author-email: Xu He <mailhexu@gmail.com>
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  Maintainer-email: Xu He <mailhexu@gmail.com>
{tb2j-0.9.12.8 → tb2j-0.9.12.9}/pyproject.toml RENAMED
@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
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  [project]
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  name = "TB2J"
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- version = "0.9.12.8"
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+ version = "0.9.12.9"
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  description = "TB2J: First principle to Heisenberg exchange J using tight-binding Green function method"
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  readme = "README.md"
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  license = { text = "BSD-2-Clause" }
{tb2j-0.9.12.8 → tb2j-0.9.12.9}/LICENSE RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/README.md RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/Jdownfolder.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/Jtensor.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/MAE.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/MAEGreen.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/Oiju.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/Oiju_epc.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/__init__.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/anisotropy.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/basis.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/citation.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/contour.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/density_matrix.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/epc.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/exchange.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/exchangeCL2.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/exchange_params.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/exchange_pert.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/exchange_qspace.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/external/p_tqdm.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/gpaw_wrapper.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/green.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/greentest.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/io_merge.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/kpoints.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/magnon/__init__.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/magnon/magnon3.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/magnon/plot.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/mathutils/fermi.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/myTB.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/mycfr.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/orbital_magmom.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/orbmap.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/pauli.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/pert.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/plot.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/rotate_atoms.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/rotate_siestaDM.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/sisl_wrapper.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/spinham/plot.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/spinham/qsolver.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/symmetrize_J.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/tensor_rotate.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/thetaphi.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/utest.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/utils.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/TB2J/versioninfo.py RENAMED
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{tb2j-0.9.12.8 → tb2j-0.9.12.9}/setup.cfg RENAMED
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