TB2J 0.9.11.3__tar.gz → 0.9.12.5__tar.gz

{tb2j-0.9.11.3 → tb2j-0.9.12.5}/PKG-INFO

@@ -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-0.9.12.5/TB2J/__init__.py

@@ -0,0 +1 @@
+

{tb2j-0.9.11.3 → tb2j-0.9.12.5}/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-0.9.11.3 → tb2j-0.9.12.5}/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-0.9.11.3 → tb2j-0.9.12.5}/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-0.9.11.3 → tb2j-0.9.12.5}/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-0.9.11.3 → tb2j-0.9.12.5}/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 → tb2j-0.9.12.5}/TB2J.egg-info/PKG-INFO

@@ -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 → tb2j-0.9.12.5}/TB2J.egg-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

{tb2j-0.9.11.3 → tb2j-0.9.12.5}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "TB2J"
-version = "0.9.11.3"
+version = "0.9.12.5"
 description = "TB2J: First principle to Heisenberg exchange J using tight-binding Green function method"
 readme = "README.md"
 license = { text = "BSD-2-Clause" }
@@ -60,15 +60,15 @@ Issues = "https://github.com/mailhexu/TB2J/issues"
 "TB2J_rotate.py" = "TB2J.scripts.TB2J_rotate:main"
 "TB2J_rotateDM.py" = "TB2J.scripts.TB2J_rotateDM:main"
 "TB2J_merge.py" = "TB2J.scripts.TB2J_merge: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_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_downfold.py" = "TB2J.scripts.TB2J_downfold:main"
-"TB2J_eigen.py" = "TB2J.scripts.TB2J_eigen:main"
-"TB2J_plot_magnon_bands.py" = "TB2J.scripts.TB2J_plot_magnon_bands:main"
+"TB2J_eigen.py" = "TB2J.scripts.TB2J_eigen:write_eigen_info"
+"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_symmetrize.py" = "TB2J.symmetrize_J:symmetrize_J_cli"
 "lawaf2J.py" = "TB2J.interfaces.lawaf_interface:lawaf2J_cli"
-"TB2J_plot_magnon_dos.py" = "TB2J.magnon.plot_magnon_dos_cli:main"
 
 [tool.setuptools]
 packages = ["TB2J"]

tb2j-0.9.11.3/TB2J/__init__.py

@@ -1 +0,0 @@
-__version__ = "0.9.10.3"