TB2J 0.9.11.1__py3-none-any.whl → 0.9.11.2__py3-none-any.whl

TB2J/scripts/TB2J_eigen.py

@@ -1,7 +1,8 @@
 #!/usr/bin/env python3
+import argparse
+
 from TB2J.plot import write_eigen
 from TB2J.versioninfo import print_license
-import argparse
 
 """
 The script to plot the magnon band structure.

TB2J/scripts/TB2J_magnon.py

@@ -1,7 +1,8 @@
 #!/usr/bin/env python3
+import argparse
+
 from TB2J.plot import plot_magnon_band, write_eigen
 from TB2J.versioninfo import print_license
-import argparse
 
 """
 The script to plot the magnon band structure.

TB2J/scripts/TB2J_magnon_dos.py

@@ -1,5 +1,5 @@
 #!/usr/bin/env python3
 
-from TB2J.plot import plot_magnon_dos, command_line_plot_magnon_dos
+from TB2J.plot import command_line_plot_magnon_dos
 
 command_line_plot_magnon_dos()

TB2J/scripts/TB2J_rotate.py

@@ -1,6 +1,7 @@
 #!/usr/bin/env python3
 import argparse
-from TB2J.rotate_atoms import rotate_atom_xyz, rotate_xyz, check_ftype
+
+from TB2J.rotate_atoms import rotate_xyz
 
 
 def main():
@@ -17,7 +18,7 @@ def main():
     parser.add_argument(
         "--noncollinear",
         action="store_true",
-        help="If present, six different configurations will be generated. These are required for non-collinear systems."
+        help="If present, six different configurations will be generated. These are required for non-collinear systems.",
     )
 
     args = parser.parse_args()

TB2J/scripts/TB2J_rotateDM.py

@@ -1,16 +1,16 @@
 #!/usr/bin/env python3
 import argparse
+
 from TB2J.rotate_siestaDM import rotate_DM
 
+
 def main():
     parser = argparse.ArgumentParser(description="")
-    parser.add_argument(
-        "--fdf_fname", help="Name of the *.fdf siesta file."
-    )
+    parser.add_argument("--fdf_fname", help="Name of the *.fdf siesta file.")
     parser.add_argument(
         "--noncollinear",
         action="store_true",
-        help="If present, six different configurations will be generated. These are required for non-collinear systems."
+        help="If present, six different configurations will be generated. These are required for non-collinear systems.",
     )
 
     args = parser.parse_args()

{tb2j-0.9.11.1.dist-info → tb2j-0.9.11.2.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: TB2J
-Version: 0.9.11.1
+Version: 0.9.11.2
 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
 Author-email: Xu He <mailhexu@gmail.com>
 Maintainer-email: Xu He <mailhexu@gmail.com>

{tb2j-0.9.11.1.dist-info → tb2j-0.9.11.2.dist-info}/RECORD

@@ -1,4 +1,3 @@
-TB2J/.gitignore,sha256=0Q9EiAAZLJpONgoHwR1XcEskJykFEKfCc45KGH-C3zI,68
 TB2J/Jdownfolder.py,sha256=U6R8v6ZC-AgMA6wvvFPyacXX_lYJcRu1kzNr7aVB1tg,10827
 TB2J/Jtensor.py,sha256=WRhpp5N92a6lA1jeM1hc7jYUoTOLIdMnIIKpdOyzjR4,3192
 TB2J/MAE.py,sha256=fM8U-Dgp9HcQOEeC_kyZV1oVrygBvcux9BraUXVouvY,10994
@@ -47,7 +46,6 @@ TB2J/interfaces/lawaf_interface.py,sha256=PieLnmppdafOYsgeHznqOou1g9L1sam5jOm3Ka
 TB2J/interfaces/manager.py,sha256=PQMLEfMCT5GnDWSl2nI4JOgRPm_fysyR-6Y6l97xWcw,860
 TB2J/interfaces/siesta_interface.py,sha256=Te9-Au0ZGAt-LfEnG8exUFD4lMj6uZu8RmHjopb0XLU,7595
 TB2J/interfaces/wannier90_interface.py,sha256=qzRgXUBb7t1Aiegrl_RV51BB8csdtVM0EP0Z4pjmTcs,4467
-TB2J/interfaces/abacus/.gitignore,sha256=Iytg6TR3gOh014q9m7ReuCKYmx-Qi-o3SgILYB2WRtU,20
 TB2J/interfaces/abacus/__init__.py,sha256=leas71oCvM_HxrF4gnO5A_VKcJmDAgsI1BUctLU3OBw,177
 TB2J/interfaces/abacus/abacus_api.py,sha256=lNV4LNkLcKw7Zux4MQYM9wnh3eFTlcSqbf4Pb7pqhrk,7243
 TB2J/interfaces/abacus/abacus_wrapper.py,sha256=bQFnvvy-0hruTavH_VspMk1wD32t2UFybEkCgwkwle0,11941
@@ -82,14 +80,15 @@ TB2J/mathutils/kR_convert.py,sha256=p_9XWJVNanTzTK2rI6KRjTkbSq42la6N448-zJOsMwY,
 TB2J/mathutils/lowdin.py,sha256=RYbm9OcnFnjcZFdC5YcNUsI9cOJmoDLsWSSCaP0GqKQ,499
 TB2J/mathutils/rotate_spin.py,sha256=sPTnwJThfohCHIY7EuzBV2K3mIXcJI5y1QBytGmEKR4,8229
 TB2J/scripts/TB2J_downfold.py,sha256=f1CPuka_uOcvwBKDWAaseRZ04Bqyx_Cor5PvU6LyIsU,2600
-TB2J/scripts/TB2J_eigen.py,sha256=Pz2c9ZwWx2io5uW6QFI_XRs-3-HtCwlEi1Dzd2swsAY,1142
-TB2J/scripts/TB2J_magnon.py,sha256=YwjXMvH_dl5CljjkqcpYSlvYUd6sK78PVyMcUkz9jS8,3115
+TB2J/scripts/TB2J_eigen.py,sha256=vgy8Fama3J-bep3Ej8oJlDDNq6LFWay6Hr9uaVkoLzM,1143
+TB2J/scripts/TB2J_magnon.py,sha256=fz9nOv5dMy1e0Dac3eGtiNODvdfTnfLlM7jvYbShiN0,3116
 TB2J/scripts/TB2J_magnon2.py,sha256=mfDrkjK9DpXeKl6jLdACzAD6ArAWBCmC-TPb-vCWpJs,1934
-TB2J/scripts/TB2J_magnon_dos.py,sha256=uuNLuLadwgdzVb4OKfsY_92wRx9y7qdzK6vzH4AK1Ps,124
+TB2J/scripts/TB2J_magnon_dos.py,sha256=xQlI6u31Oyv9Yua73_Qa5cF1cnvg1PNrTy1VXs4dcBk,107
 TB2J/scripts/TB2J_merge.py,sha256=Fw9Y4fVmptWWMtOXA71xi4ebPWhsvb6dCSVOga6GguA,2110
 TB2J/scripts/TB2J_plot_magnon_bands.py,sha256=0HxjN5-gYrlqQsppQs94BCp6aynBGt-QMK-5QiFPgDg,888
-TB2J/scripts/TB2J_rotate.py,sha256=d4CSJB2bmlsGI8eKxHU8dm072_CONQ86i6uZE1ZCkMk,887
-TB2J/scripts/TB2J_rotateDM.py,sha256=zJ2pepVaLHeZdvewAOHbtYukq_Wxf3yzAaUGc6elQoQ,581
+TB2J/scripts/TB2J_rotate.py,sha256=WneOj6NBMDzVlpLXnq9tZqnJqTATfv_zmgl4EltD118,859
+TB2J/scripts/TB2J_rotateDM.py,sha256=lH71mkg0BKDGVLoK7VvmIPkf2mCjyc0V5l9rZZgyfP4,570
+TB2J/scripts/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 TB2J/scripts/abacus2J.py,sha256=3DE3EjRIcI0ydBQoH3WTGpYKYMEVL53hnB8PQ4gojdk,1809
 TB2J/scripts/siesta2J.py,sha256=2CrS-wfVr0W2NaGvY9niNslC0xoX0WgDZFlrmIWUr20,2332
 TB2J/scripts/wann2J.py,sha256=djLBG3t4oEimokMG6TIFHyjp8u8DtnizN9coQXOTN7U,3254
@@ -106,9 +105,9 @@ TB2J/spinham/supercell.py,sha256=y17uUC6r3gQb278FhxIW4CABihfLTvKFj6flyXrCPR8,122
 TB2J/wannier/__init__.py,sha256=7ojCbM84PYv1X1Tbo4NHI-d3gWmQsZB_xiYqbfxVV1E,80
 TB2J/wannier/w90_parser.py,sha256=dbd63LuKyv2DVUzqRINGsbDzEsOxsQyE8_Ear_LQIRg,4620
 TB2J/wannier/w90_tb_parser.py,sha256=qt8pnuprmPp9iIAYwPkPbmEzk6ZPgMq2xognoQp7vwc,4610
-tb2j-0.9.11.1.dist-info/licenses/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
-tb2j-0.9.11.1.dist-info/METADATA,sha256=ssXsEP9mkpL3viTxoA6YkhpMXr0LrZwNqufo0mn5MmA,4138
-tb2j-0.9.11.1.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-tb2j-0.9.11.1.dist-info/entry_points.txt,sha256=_URI37R-iFE-WZoz1hOWTveskbyXYbA2gIn4cIunwOo,794
-tb2j-0.9.11.1.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
-tb2j-0.9.11.1.dist-info/RECORD,,
+tb2j-0.9.11.2.dist-info/licenses/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
+tb2j-0.9.11.2.dist-info/METADATA,sha256=kVp3S-FqbSsA0F0Ax0wyF16LJl278fzfJq0v4jkntoI,4138
+tb2j-0.9.11.2.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+tb2j-0.9.11.2.dist-info/entry_points.txt,sha256=_URI37R-iFE-WZoz1hOWTveskbyXYbA2gIn4cIunwOo,794
+tb2j-0.9.11.2.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
+tb2j-0.9.11.2.dist-info/RECORD,,

TB2J/.gitignore

@@ -1,5 +0,0 @@
-*.o
-*.x
-*.mod
-exchanges.sublime-project
-exchanges.sublime-workspace

TB2J/interfaces/abacus/.gitignore

@@ -1,2 +0,0 @@
-TB2J_results/
-*.png