TB2J 0.9.9.14__py3-none-any.whl → 0.9.9.15__py3-none-any.whl

TB2J/io_exchange/io_vampire.py

@@ -60,7 +60,7 @@ def write_vampire_unitcell_file(cls, fname):
                     val = np.real(Jtensor[i, j] * 2.0 / J)
                     if np.abs(val) < 1e-30:
                         val = 0.0
-                    myfile.write(f"{val:<012.5e} ")
+                    myfile.write(f"{val:< 12.5e} ")
             myfile.write("\n")
 
 

{tb2j-0.9.9.14.data → tb2j-0.9.9.15.data}/scripts/TB2J_merge.py

@@ -1,8 +1,8 @@
 #!python
 import argparse
-import os
-import sys
+
 from TB2J.io_merge import merge
+from TB2J.version_info import print_license
 
 
 def main():
@@ -32,14 +32,18 @@ def main():
         "--main_path",
         help="The path containning the reference structure.",
         type=str,
-        default=None
+        default=None,
     )
 
     args = parser.parse_args()
     # merge(*(args.directories), args.type.strip().lower(), path=args.output_path)
     # merge(*(args.directories), method=args.type.strip().lower(), path=args.output_path)
-    #merge2(args.directories, args.type.strip().lower(), path=args.output_path)
+    # merge2(args.directories, args.type.strip().lower(), path=args.output_path)
+    print_license()
+    print("Merging the TB2J results from the following directories: ", args.directories)
     merge(*args.directories, main_path=args.main_path, write_path=args.output_path)
+    print("Merging completed. The results are saved in:", args.output_path)
 
 
-main()
+if __name__ == "__main__":
+    main()

tb2j-0.9.9.15.data/scripts/TB2J_plot_magnon_bands.py

@@ -0,0 +1,27 @@
+#!python
+
+
+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(
+        """ 
+        # !!!!!!!!!!!!!!!!!! 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,
+    )
+    # Call the main function from the magnons module
+    main()

{tb2j-0.9.9.14.dist-info → tb2j-0.9.9.15.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: TB2J
-Version: 0.9.9.14
+Version: 0.9.9.15
 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
 Author: Xu He
 Author-email: mailhexu@gmail.com

{tb2j-0.9.9.14.dist-info → tb2j-0.9.9.15.dist-info}/RECORD

@@ -60,7 +60,7 @@ TB2J/io_exchange/io_multibinit.py,sha256=8PDmWxzGuv-GwJosj2ZTmiyNY_duFVWJ4ekCuSq
 TB2J/io_exchange/io_tomsasd.py,sha256=NqkAC1Fl-CUnFA21eBzSy_S5F_oeQFJysw4UukQbN8o,4173
 TB2J/io_exchange/io_txt.py,sha256=BMr1eSILlKpgtjvDx7uw2VMAkEKSvGEPNxpaT_zev0I,10547
 TB2J/io_exchange/io_uppasd.py,sha256=bI4iPEgnK4TvCZNvb6x2xYXgjW7pEehCqmcizy2pqFU,3301
-TB2J/io_exchange/io_vampire.py,sha256=u4NZhqoC_JBcVq19WZfBkyM5p8u-OMuRoUrtFIcPp5E,5762
+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=PFZFiyfYTIBscVu8SzvGxtrXhT-QM66EwIhWOqgSYQE,30219
@@ -91,21 +91,21 @@ 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-0.9.9.14.data/scripts/TB2J_downfold.py,sha256=i4BVqnpDdgrX_amookVWeLGefGBn-qeAutWiwuY9SfQ,2099
-tb2j-0.9.9.14.data/scripts/TB2J_eigen.py,sha256=Qs9v2hnMm2Tpfoa4h53muUKty2dZjwx8948MBoQooNg,1128
-tb2j-0.9.9.14.data/scripts/TB2J_magnon.py,sha256=q7UwAmorRcFNk4tfE7gl_ny05l6p7pbD9Wm_LkIpKEw,3101
-tb2j-0.9.9.14.data/scripts/TB2J_magnon2.py,sha256=tMa7Fg_Wd2UytnrH3C_AsgGM7BciUW0iy6NiPlWvar8,1920
-tb2j-0.9.9.14.data/scripts/TB2J_magnon_dos.py,sha256=TMXQvD2dIbO5FZ4tUMmxJgCgH2O2hDAPUNfEKO4z-x4,110
-tb2j-0.9.9.14.data/scripts/TB2J_merge.py,sha256=y834SF4rIRn1L1ptkhczvavQpC-8Px6DTmDOOSaq_DE,1854
-tb2j-0.9.9.14.data/scripts/TB2J_plot_magnon_bands.py,sha256=qUbisPFLvW_j1IdTpc_jU0WiT-7CT-WErbkhNvAPM0Y,91
-tb2j-0.9.9.14.data/scripts/TB2J_rotate.py,sha256=zgiDFuYZNmzKK0rwDmTaYD2OpRlmKA_VGeBx83w2Xwc,873
-tb2j-0.9.9.14.data/scripts/TB2J_rotateDM.py,sha256=kCvF7gotuqAX1VnJ06cwfVm7RrhrdtiV5v7d9P2Pn_E,567
-tb2j-0.9.9.14.data/scripts/abacus2J.py,sha256=ozYI7qZyja1WEs9oCYVpeYAfVj5PGhehhmdZFcvrd3g,1795
-tb2j-0.9.9.14.data/scripts/siesta2J.py,sha256=QJ6c0DbqxaqYEesxiL5R9nK9-flNLrr7hajKfCwirYc,2318
-tb2j-0.9.9.14.data/scripts/wann2J.py,sha256=OA31VHEXbQMD-JozoLUHDF6vB9Sr62d804OApSKtSnU,3240
-tb2j-0.9.9.14.dist-info/licenses/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
-tb2j-0.9.9.14.dist-info/METADATA,sha256=L0ldDxhLTv7uHQ--JV6Ix8gziGJgM1xFsXXaVNJEK0M,1768
-tb2j-0.9.9.14.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-tb2j-0.9.9.14.dist-info/entry_points.txt,sha256=S81PATMTaKCIznjd3pei3Kb3q3xOy2dU-x_cAFSCS7k,194
-tb2j-0.9.9.14.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
-tb2j-0.9.9.14.dist-info/RECORD,,
+tb2j-0.9.9.15.data/scripts/TB2J_downfold.py,sha256=i4BVqnpDdgrX_amookVWeLGefGBn-qeAutWiwuY9SfQ,2099
+tb2j-0.9.9.15.data/scripts/TB2J_eigen.py,sha256=Qs9v2hnMm2Tpfoa4h53muUKty2dZjwx8948MBoQooNg,1128
+tb2j-0.9.9.15.data/scripts/TB2J_magnon.py,sha256=q7UwAmorRcFNk4tfE7gl_ny05l6p7pbD9Wm_LkIpKEw,3101
+tb2j-0.9.9.15.data/scripts/TB2J_magnon2.py,sha256=tMa7Fg_Wd2UytnrH3C_AsgGM7BciUW0iy6NiPlWvar8,1920
+tb2j-0.9.9.15.data/scripts/TB2J_magnon_dos.py,sha256=TMXQvD2dIbO5FZ4tUMmxJgCgH2O2hDAPUNfEKO4z-x4,110
+tb2j-0.9.9.15.data/scripts/TB2J_merge.py,sha256=WQVrS2FvrjxkKukiPLY-naQxEK-d2T-bAb5n7e6ml2I,2096
+tb2j-0.9.9.15.data/scripts/TB2J_plot_magnon_bands.py,sha256=wLlueNI-wU79cmPFu4LmPDwVBMerKSb5sUlTDSPQK6I,874
+tb2j-0.9.9.15.data/scripts/TB2J_rotate.py,sha256=zgiDFuYZNmzKK0rwDmTaYD2OpRlmKA_VGeBx83w2Xwc,873
+tb2j-0.9.9.15.data/scripts/TB2J_rotateDM.py,sha256=kCvF7gotuqAX1VnJ06cwfVm7RrhrdtiV5v7d9P2Pn_E,567
+tb2j-0.9.9.15.data/scripts/abacus2J.py,sha256=ozYI7qZyja1WEs9oCYVpeYAfVj5PGhehhmdZFcvrd3g,1795
+tb2j-0.9.9.15.data/scripts/siesta2J.py,sha256=QJ6c0DbqxaqYEesxiL5R9nK9-flNLrr7hajKfCwirYc,2318
+tb2j-0.9.9.15.data/scripts/wann2J.py,sha256=OA31VHEXbQMD-JozoLUHDF6vB9Sr62d804OApSKtSnU,3240
+tb2j-0.9.9.15.dist-info/licenses/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
+tb2j-0.9.9.15.dist-info/METADATA,sha256=4MA4Id_pqZPASA3ig_9xiICywGLB06rlUT6bPiccdW4,1768
+tb2j-0.9.9.15.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+tb2j-0.9.9.15.dist-info/entry_points.txt,sha256=S81PATMTaKCIznjd3pei3Kb3q3xOy2dU-x_cAFSCS7k,194
+tb2j-0.9.9.15.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
+tb2j-0.9.9.15.dist-info/RECORD,,

tb2j-0.9.9.14.data/scripts/TB2J_plot_magnon_bands.py

@@ -1,7 +0,0 @@
-#!python
-
-
-if __name__ == "__main__":
-    from TB2J.magnon.magnon3 import main
-
-    main()