TB2J 0.9.11.3__py3-none-any.whl → 0.9.12.5__py3-none-any.whl

TB2J/__init__.py

@@ -1 +1 @@
-__version__ = "0.9.10.3"
+

TB2J/magnon/magnon3.py

@@ -733,10 +733,25 @@ def plot_magnon_bands_from_TB2J(
     return magnon
 
 
-def main():
-    """Command line interface for plotting magnon bands from TB2J results."""
+def plot_magnon_bands_cli():
     import argparse
-
+    import warnings
+
+    warnings.warn(
+        """ 
+        # !!!!!!!!!!!!!!!!!! WARNING: =============================
+        # 
+        # This functionality is under development and should not be used in production.
+        # It is provided for testing and development purposes only.
+        # Please use with caution and report any issues to the developers.
+        #
+        # This warning will be removed in future releases.
+        # =====================================
+
+        """,
+        UserWarning,
+        stacklevel=2,
+    )
     parser = argparse.ArgumentParser(
         description="Plot magnon band structure from TB2J results"
     )
@@ -877,10 +892,6 @@ def main():
     plot_magnon_bands_from_TB2J(params)
 
 
-if __name__ == "__main__":
-    main()
-
-
 class MagnonASEWrapper:
     def __init__(self, magnon: Magnon):
         self.magnon = magnon

TB2J/scripts/TB2J_eigen.py

@@ -45,4 +45,5 @@ def write_eigen_info():
     write_eigen(args.qmesh, args.gamma, output_fname=args.output_fname)
 
 
-write_eigen_info()
+if __name__ == "__main__":
+    write_eigen_info()

TB2J/scripts/TB2J_merge.py

@@ -2,7 +2,7 @@
 import argparse
 
 from TB2J.io_merge import merge
-from TB2J.version_info import print_license
+from TB2J.versioninfo import print_license
 
 
 def main():

TB2J/scripts/TB2J_plot_magnon_bands.py

@@ -1,15 +1,10 @@
 #!/usr/bin/env python3
+import warnings
 
+from TB2J.magnon.magnon3 import main
 
-if __name__ == "__main__":
-    # add a warning messege that this functionality is under development and should not be used in production.
-    # make it visually distinct, e.g. with a different color or formatting.
-    import warnings
-
-    from TB2J.magnon.magnon3 import main
-
-    warnings.warn(
-        """ 
+warnings.warn(
+    """ 
         # !!!!!!!!!!!!!!!!!! WARNING: =============================
         # 
         # This functionality is under development and should not be used in production.
@@ -20,8 +15,8 @@ if __name__ == "__main__":
         # =====================================
 
         """,
-        UserWarning,
-        stacklevel=2,
-    )
-    # Call the main function from the magnons module
-    main()
+    UserWarning,
+    stacklevel=2,
+)
+# Call the main function from the magnons module
+main()

TB2J/versioninfo.py

@@ -1,7 +1,10 @@
+import importlib.metadata
 from datetime import datetime
 
 import TB2J
 
+__version__ = importlib.metadata.version("TB2J")
+
 
 def print_license():
     print(

{tb2j-0.9.11.3.dist-info → tb2j-0.9.12.5.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: TB2J
-Version: 0.9.11.3
+Version: 0.9.12.5
 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-0.9.11.3.dist-info → tb2j-0.9.12.5.dist-info}/RECORD

@@ -4,7 +4,7 @@ TB2J/MAE.py,sha256=fM8U-Dgp9HcQOEeC_kyZV1oVrygBvcux9BraUXVouvY,10994
 TB2J/MAEGreen.py,sha256=zVLjQtFDFcRmC8PYm7MOgKnkOuFJEMKr-eoNBABUsMc,15759
 TB2J/Oiju.py,sha256=cNGv8N5uH_swGq7cnAt2OyiDfqtjLlLrwseGu0E4iaM,3383
 TB2J/Oiju_epc.py,sha256=oytM3NYW7nWmklrGgNlqwIpI_JYv_hb7ZnR4o9nYNog,6809
-TB2J/__init__.py,sha256=YAAbxD7jmHcQEChxg_W2XC1XVHsnPVLBjD_rTl3amc4,25
+TB2J/__init__.py,sha256=AbpHGcgLb-kRsJGnwFEktk7uzpZOCcBY74-YBdrKVGs,1
 TB2J/anisotropy.py,sha256=0zmvXkmDmakbBOwGYLa3IIkv5cE99SHLAQJsGoZz7JQ,25463
 TB2J/basis.py,sha256=DFo6_QUwjBwisP6zGxvoO0lpGTMDPAOkiL9giNCjOjA,1558
 TB2J/citation.py,sha256=gcQeyJZaT1Qrtsl8Y3s4neOH3-vvgmIcCvXeV2o3vj0,2891
@@ -36,7 +36,7 @@ TB2J/tensor_rotate.py,sha256=4-DfT_Mg5e40fbd74M5W0D5DqmUq-kVOOLDkkkI834A,8083
 TB2J/thetaphi.py,sha256=Z7N3EOSM7rjHd7b9HxMYLPQO__uR0VwEiV9b471Yudc,399
 TB2J/utest.py,sha256=z_ahi7tpHQF9WlHNQihcQ7qzfezRJQXQt28eB1X_z64,3897
 TB2J/utils.py,sha256=DHkc7BK0KUGesfoAv1OxMgIw_iZzcFXh--3ybsFSd_c,12535
-TB2J/versioninfo.py,sha256=atoCpy6lEcGTCC3xahrxEJjoHgoYVtL41Q_3Ryvp76I,338
+TB2J/versioninfo.py,sha256=saxQPcaJfCExOjEj-fPln1CRbVMCFEV57JUQnf_b3zw,414
 TB2J/downfold/Hdownfolder.py,sha256=EmNy5SCxR-5u64Yprec3PX7H3tvaMj0-jOnsVolDRbs,8152
 TB2J/external/__init__.py,sha256=yD_ZIMi76H49rj6GAQpiB7UlKa3TgSaMkkLHT6M-8w8,137
 TB2J/external/p_tqdm.py,sha256=ug1jy3-43r8iW7bC37xzPSIe0EjYKH_GUluGzMiQiDw,5831
@@ -64,7 +64,7 @@ TB2J/io_exchange/io_uppasd.py,sha256=bI4iPEgnK4TvCZNvb6x2xYXgjW7pEehCqmcizy2pqFU
 TB2J/io_exchange/io_vampire.py,sha256=vOStLmtCiWLp9GPhZpsAmrtaRHg9KSmtOM2Fky6yCQA,5762
 TB2J/magnon/__init__.py,sha256=Q69duroGIIotgW_71ZdHYarSiJLGAu9NPYgEacUk6eI,117
 TB2J/magnon/io_exchange2.py,sha256=EcC3x6H13qq61WBsr__xKzHDtSvy_dMz1tEdUaqSG2I,23265
-TB2J/magnon/magnon3.py,sha256=evCwmmq4Ah8scGVUdEprM7BLRUbWme4M8sF-1wznEoI,31360
+TB2J/magnon/magnon3.py,sha256=ecMCCAZiBCPyEPdNI60h5rV0nRyjFeB40FIX8-o87kE,31801
 TB2J/magnon/magnon_band.py,sha256=ZLHK1qf2Clu9jlcvBwBCBEi1MrPfy2BWrow8JJ2v5pk,6103
 TB2J/magnon/magnon_dos.py,sha256=uztzsxCmFZpDHl-JziaUb_NNwBeZw9-L2ozd3XNTvxI,8506
 TB2J/magnon/magnon_io.py,sha256=H4bmzCcnh1D3Sb6UBIIKWa6jIrA20dg9lX4wfLXHEjo,1241
@@ -80,12 +80,12 @@ 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=vgy8Fama3J-bep3Ej8oJlDDNq6LFWay6Hr9uaVkoLzM,1143
+TB2J/scripts/TB2J_eigen.py,sha256=LVFoe1xntAnaljRBbVywBSxq0bSQs0tR7ECf8Zf0CS0,1174
 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=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_merge.py,sha256=Qzo1cZPxCy_-RwcxB6R1u4vnTt8BA_cIoVIEs8nHwS4,2109
+TB2J/scripts/TB2J_plot_magnon_bands.py,sha256=x5WkiI-pkVHqCTa2e5qNWaeAvyXmchqY8BMeTW13dFs,636
 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
@@ -105,9 +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-0.9.11.3.dist-info/licenses/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
-tb2j-0.9.11.3.dist-info/METADATA,sha256=EjxeUw7A64SykJvrISRM_04PsxO5MamHN5VXUAezJcA,4138
-tb2j-0.9.11.3.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-tb2j-0.9.11.3.dist-info/entry_points.txt,sha256=_URI37R-iFE-WZoz1hOWTveskbyXYbA2gIn4cIunwOo,794
-tb2j-0.9.11.3.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
-tb2j-0.9.11.3.dist-info/RECORD,,
+tb2j-0.9.12.5.dist-info/licenses/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
+tb2j-0.9.12.5.dist-info/METADATA,sha256=xJFyXJnluTxAAzC8zdyHdNIqFFviFw7zBrJtCRGo_hE,4138
+tb2j-0.9.12.5.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+tb2j-0.9.12.5.dist-info/entry_points.txt,sha256=4AKIEqBNAEUsmr56_ySUWKMk2yLauoBirL1dLnGGgZA,841
+tb2j-0.9.12.5.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
+tb2j-0.9.12.5.dist-info/RECORD,,

{tb2j-0.9.11.3.dist-info → tb2j-0.9.12.5.dist-info}/entry_points.txt

@@ -1,11 +1,11 @@
 [console_scripts]
 TB2J_downfold.py = TB2J.scripts.TB2J_downfold:main
-TB2J_eigen.py = TB2J.scripts.TB2J_eigen:main
-TB2J_magnon.py = TB2J.scripts.TB2J_magnon:main
-TB2J_magnon2.py = TB2J.scripts.TB2J_magnon2:main
-TB2J_magnon_dos.py = TB2J.scripts.TB2J_magnon_dos:main
+TB2J_eigen.py = TB2J.scripts.TB2J_eigen:write_eigen_info
+TB2J_magnon.py = TB2J.scripts.TB2J_magnon:plot_magnon
+TB2J_magnon2.py = TB2J.scripts.TB2J_magnon2:plot_tb2j_magnon_bands_cli
+TB2J_magnon_dos.py = TB2J.plot:command_line_plot_magnon_dos
 TB2J_merge.py = TB2J.scripts.TB2J_merge:main
-TB2J_plot_magnon_bands.py = TB2J.scripts.TB2J_plot_magnon_bands:main
+TB2J_plot_magnon_bands.py = TB2J.magnon.magnon3:plot_magnon_bands_cli
 TB2J_plot_magnon_dos.py = TB2J.magnon.plot_magnon_dos_cli:main
 TB2J_rotate.py = TB2J.scripts.TB2J_rotate:main
 TB2J_rotateDM.py = TB2J.scripts.TB2J_rotateDM:main