TB2J 0.9.10.4__py3-none-any.whl → 0.9.11.1__py3-none-any.whl

TB2J/.gitignore

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

TB2J/__init__.py

@@ -1 +1 @@
-__version__ = "0.9.9.14"
+__version__ = "0.9.10.3"

TB2J/interfaces/abacus/.gitignore

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

TB2J/scripts/TB2J_downfold.py

@@ -0,0 +1,97 @@
+#!/usr/bin/env python3
+import argparse
+
+from TB2J.Jdownfolder import JDownfolder_pickle
+from TB2J.versioninfo import print_license
+
+
+def main():
+    parser = argparse.ArgumentParser(
+        description="TB2J_downfold: Downfold the exchange parameter with ligand spin as independent variable to that only with metal site spin as independent variables."
+    )
+    parser.add_argument(
+        "--inpath",
+        "-i",
+        type=str,
+        help="The path of the input TB2J results before the downfolding.",
+        default="TB2J_results",
+    )
+
+    parser.add_argument(
+        "--outpath",
+        "-o",
+        type=str,
+        help="The path of the output TB2J results path after the downfolding",
+        default="TB2J_results_downfolded",
+    )
+
+    parser.add_argument(
+        "--metals",
+        "-m",
+        type=str,
+        help="List of magnetic cation elements",
+        nargs="+",
+        default=[],
+    )
+
+    parser.add_argument(
+        "--ligands",
+        "-l",
+        type=str,
+        help="List of ligand elements",
+        nargs="+",
+        default=[],
+    )
+
+    parser.add_argument(
+        "--qmesh",
+        help="kmesh in the format of kx ky kz",
+        type=int,
+        nargs="*",
+        default=[5, 5, 5],
+    )
+
+    parser.add_argument(
+        "--iso_only",
+        help="whether to downfold only the isotropic part. The other parts will be neglected.",
+        action="store_true",
+        default=False,
+    )
+
+    parser.add_argument(
+        "--method",
+        help="The method to downfold the exchange parameter. Options are Lowdin and PWF (projected Wannier function). ",
+        type=str,
+        default="Lowdin",
+    )
+
+    args = parser.parse_args()
+
+    if len(args.metals) == []:
+        print("List of magnetic cation elements cannot be empty")
+
+    if len(args.ligands) == []:
+        print("List of ligand elements cannot be empty")
+
+    print_license()
+    print("Input path:", args.inpath)
+    print("Output path:", args.outpath)
+    print("Magnetic cation elements:", args.metals)
+    print("Ligand elements:", args.ligands)
+    print("k-mesh:", args.qmesh)
+    print("Downfolding method:", args.method)
+    print("Downfolding only isotropic part:", args.iso_only)
+    print("Begining downfolding the exchange parameters:")
+    JDownfolder_pickle(
+        inpath=args.inpath,
+        metals=args.metals,
+        ligands=args.ligands,
+        outpath=args.outpath,
+        qmesh=args.qmesh,
+        iso_only=args.iso_only,
+        method=args.method,
+    )
+    print("Downfolding finished. Results are saved in:", args.outpath)
+
+
+main()

TB2J/scripts/TB2J_eigen.py

@@ -0,0 +1,47 @@
+#!/usr/bin/env python3
+from TB2J.plot import write_eigen
+from TB2J.versioninfo import print_license
+import argparse
+
+"""
+The script to plot the magnon band structure.
+"""
+
+
+def write_eigen_info():
+    print_license()
+    parser = argparse.ArgumentParser(
+        description="TB2J_eigen.py: Write the eigen values and eigen vectors to file."
+    )
+    parser.add_argument(
+        "--path", default="./", type=str, help="The path of the TB2J_results file"
+    )
+
+    parser.add_argument(
+        "--qmesh",
+        help="qmesh in the format of kx ky kz. Monkhorst pack or Gamma-centered.",
+        type=int,
+        nargs="*",
+        default=[8, 8, 8],
+    )
+
+    parser.add_argument(
+        "--gamma",
+        help="whether shift the qpoint grid to  Gamma-centered. Default: False",
+        action="store_true",
+        default=True,
+    )
+
+    parser.add_argument(
+        "--output_fname",
+        type=str,
+        help="The file name of the output. Default: eigenJq.txt",
+        default="eigenJq.txt",
+    )
+
+    args = parser.parse_args()
+
+    write_eigen(args.qmesh, args.gamma, output_fname=args.output_fname)
+
+
+write_eigen_info()

TB2J/scripts/TB2J_magnon.py

@@ -0,0 +1,116 @@
+#!/usr/bin/env python3
+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.
+"""
+
+
+def plot_magnon():
+    print_license()
+    parser = argparse.ArgumentParser(
+        description="TB2J_magnon: Plot magnon band structure from the TB2J magnetic interaction parameters"
+    )
+    parser.add_argument(
+        "--fname",
+        default="exchange.xml",
+        type=str,
+        help="exchange xml file name. default: exchange.xml",
+    )
+
+    parser.add_argument(
+        "--qpath",
+        default=None,
+        type=str,
+        help="The names of special q-points. If not given, the path will be automatically choosen. See https://wiki.fysik.dtu.dk/ase/ase/dft/kpoints.html for the table of special kpoints and the default path.",
+    )
+
+    parser.add_argument(
+        "--figfname",
+        default=None,
+        type=str,
+        help="The file name of the figure. It should be e.g. png, pdf or other types of files which could be generated by matplotlib.",
+    )
+
+    parser.add_argument(
+        "--Jq",
+        action="store_true",
+        help="To plot the eigenvalues of -J(q) instead of the magnon band",
+        default=False,
+    )
+
+    parser.add_argument(
+        "--no_Jiso",
+        action="store_true",
+        help="switch off isotropic exchange",
+        default=None,
+    )
+
+    parser.add_argument(
+        "--no_dmi", action="store_true", help="switch off dmi", default=None
+    )
+
+    parser.add_argument(
+        "--no_Jani",
+        action="store_true",
+        help="switch off anisotropic exchange",
+        default=None,
+    )
+
+    parser.add_argument(
+        "--write_emin", action="store_true", help="switch to write emin", default=False
+    )
+
+    parser.add_argument(
+        "--show",
+        action="store_true",
+        help="whether to show magnon band structure.",
+        default=False,
+    )
+
+    args = parser.parse_args()
+    if args.Jq:
+        if args.figfname is None:
+            args.figfname = "Eigen_Jq.pdf"
+        print(
+            "Plotting the eigenvalues of -J(q). The figure is written to %s"
+            % (args.figfname)
+        )
+    else:
+        if args.figfname is None:
+            args.figfname = "magnon_band.pdf"
+        print(
+            "Plotting the magnon band structure. The figure is written to %s"
+            % (args.figfname)
+        )
+
+    def nonone(x):
+        if x is None:
+            return x
+        else:
+            return not x
+
+    if args.write_emin:
+        write_eigen(
+            has_exchange=nonone(args.no_Jiso),
+            has_dmi=nonone(args.no_dmi),
+            has_bilinear=nonone(args.no_Jani),
+        )
+    else:
+        plot_magnon_band(
+            fname=args.fname,
+            knames=args.qpath,
+            npoints=300,
+            Jq=args.Jq,
+            figfname=args.figfname,
+            show=args.show,
+            has_exchange=nonone(args.no_Jiso),
+            has_dmi=nonone(args.no_dmi),
+            has_bilinear=nonone(args.no_Jani),
+        )
+
+
+if __name__ == "__main__":
+    plot_magnon()

TB2J/scripts/TB2J_magnon2.py

@@ -0,0 +1,78 @@
+#!/usr/bin/env python3
+from TB2J.magnon import plot_tb2j_magnon_bands
+
+
+def plot_tb2j_magnon_bands_cli():
+    """Command line interface for plotting magnon band structures from TB2J data."""
+    import argparse
+
+    parser = argparse.ArgumentParser(
+        description="Plot magnon band structure from TB2J data",
+        formatter_class=argparse.ArgumentDefaultsHelpFormatter,
+    )
+
+    parser.add_argument(
+        "-f", "--file", default="TB2J.pickle", help="Path to TB2J pickle file"
+    )
+
+    parser.add_argument(
+        "-p",
+        "--path",
+        help="High-symmetry k-point path (e.g., 'GXMG' for square lattice)",
+    )
+
+    parser.add_argument(
+        "-n",
+        "--npoints",
+        type=int,
+        default=300,
+        help="Number of k-points for band structure calculation",
+    )
+
+    parser.add_argument(
+        "-a",
+        "--anisotropic",
+        action="store_true",
+        help="Include anisotropic interactions",
+    )
+
+    parser.add_argument(
+        "-q",
+        "--quadratic",
+        action="store_true",
+        help="Include biquadratic interactions",
+    )
+
+    parser.add_argument("-o", "--output", help="Output filename for the plot")
+
+    parser.add_argument(
+        "--no-pbc",
+        nargs="+",
+        type=int,
+        choices=[0, 1, 2],
+        help="Disable periodic boundary conditions in specified directions (0=x, 1=y, 2=z)",
+    )
+
+    args = parser.parse_args()
+
+    # Set up periodic boundary conditions
+    pbc = [True, True, True]
+    if args.no_pbc:
+        for direction in args.no_pbc:
+            pbc[direction] = False
+    pbc = tuple(pbc)
+
+    # Plot the bands
+    plot_tb2j_magnon_bands(
+        pickle_file=args.file,
+        path=args.path,
+        npoints=args.npoints,
+        anisotropic=args.anisotropic,
+        quadratic=args.quadratic,
+        pbc=pbc,
+        filename=args.output,
+    )
+
+
+if __name__ == "__main__":
+    plot_tb2j_magnon_bands_cli()

TB2J/scripts/TB2J_magnon_dos.py

@@ -0,0 +1,5 @@
+#!/usr/bin/env python3
+
+from TB2J.plot import plot_magnon_dos, command_line_plot_magnon_dos
+
+command_line_plot_magnon_dos()

TB2J/scripts/TB2J_merge.py

@@ -0,0 +1,49 @@
+#!/usr/bin/env python3
+import argparse
+
+from TB2J.io_merge import merge
+from TB2J.version_info import print_license
+
+
+def main():
+    parser = argparse.ArgumentParser(
+        description="TB2J_merge: merge the exchange parameters calculated from different directions. It can accept two types of calculations, first, the lattice structures are rotated from the original structure, from z to x, y, and z, respectively. The structures could be generated using the TB2J_rotate.py command. The second type is the three calculations have the spins along the x, y, and z axis, respectively."
+    )
+    parser.add_argument(
+        "directories",
+        type=str,
+        nargs="+",
+        help="The three directories the TB2J calculations are done. Inside each of them, there should be a TB2J_results directory which contains the magnetic interaction parameter files. e.g. Fe_x Fe_y Fe_z. Alternatively, it could  be the TB2J results directories.",
+    )
+
+    parser.add_argument(
+        "--type",
+        "-T",
+        type=str,
+        help="The type of calculations, either structure of spin, meaning that the three calculations are done by rotating the structure/spin. ",
+    )
+    parser.add_argument(
+        "--output_path",
+        help="The path of the output directory, default is TB2J_results",
+        type=str,
+        default="TB2J_results",
+    )
+    parser.add_argument(
+        "--main_path",
+        help="The path containning the reference structure.",
+        type=str,
+        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)
+    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)
+
+
+if __name__ == "__main__":
+    main()

TB2J/scripts/TB2J_plot_magnon_bands.py

@@ -0,0 +1,27 @@
+#!/usr/bin/env python3
+
+
+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/scripts/TB2J_rotate.py

@@ -0,0 +1,28 @@
+#!/usr/bin/env python3
+import argparse
+from TB2J.rotate_atoms import rotate_atom_xyz, rotate_xyz, check_ftype
+
+
+def main():
+    parser = argparse.ArgumentParser(description="")
+    parser.add_argument(
+        "fname", help="name of the file containing the atomic structure", type=str
+    )
+    parser.add_argument(
+        "--ftype",
+        help="type of the output files, e.g.  xyz. Please use the format which contains the full cell matrix. (e.g. .cif file should not be used) ",
+        default="xyz",
+        type=str,
+    )
+    parser.add_argument(
+        "--noncollinear",
+        action="store_true",
+        help="If present, six different configurations will be generated. These are required for non-collinear systems."
+    )
+
+    args = parser.parse_args()
+    rotate_xyz(args.fname, ftype=args.ftype, noncollinear=args.noncollinear)
+
+
+if __name__ == "__main__":
+    main()

TB2J/scripts/TB2J_rotateDM.py

@@ -0,0 +1,21 @@
+#!/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(
+        "--noncollinear",
+        action="store_true",
+        help="If present, six different configurations will be generated. These are required for non-collinear systems."
+    )
+
+    args = parser.parse_args()
+    rotate_DM(args.fdf_fname, noncollinear=args.noncollinear)
+
+
+if __name__ == "__main__":
+    main()

TB2J/scripts/abacus2J.py

@@ -0,0 +1,61 @@
+#!/usr/bin/env python3
+import argparse
+import sys
+
+from TB2J.exchange_params import add_exchange_args_to_parser
+from TB2J.interfaces import gen_exchange_abacus
+from TB2J.versioninfo import print_license
+
+
+def run_abacus2J():
+    print_license()
+    parser = argparse.ArgumentParser(
+        description="abacus2J: Using magnetic force theorem to calculate exchange parameter J from abacus Hamiltonian in the LCAO mode"
+    )
+    # Add ABACUS specific arguments
+    parser.add_argument(
+        "--path", help="the path of the abacus calculation", default="./", type=str
+    )
+    parser.add_argument(
+        "--suffix",
+        help="the label of the abacus calculation. There should be an output directory called OUT.suffix",
+        default="abacus",
+        type=str,
+    )
+
+    # Add common exchange arguments
+    parser = add_exchange_args_to_parser(parser)
+
+    args = parser.parse_args()
+
+    index_magnetic_atoms = args.index_magnetic_atoms
+    if index_magnetic_atoms is not None:
+        index_magnetic_atoms = [i - 1 for i in index_magnetic_atoms]
+
+    if args.elements is None and index_magnetic_atoms is None:
+        print("Please input the magnetic elements, e.g. --elements Fe Ni")
+        sys.exit()
+
+    # include_orbs = {}
+
+    gen_exchange_abacus(
+        path=args.path,
+        suffix=args.suffix,
+        kmesh=args.kmesh,
+        magnetic_elements=args.elements,
+        include_orbs={},
+        Rcut=args.rcut,
+        emin=args.emin,
+        nz=args.nz,
+        description=args.description,
+        output_path=args.output_path,
+        use_cache=args.use_cache,
+        nproc=args.np,
+        exclude_orbs=args.exclude_orbs,
+        orb_decomposition=args.orb_decomposition,
+        index_magnetic_atoms=index_magnetic_atoms,
+    )
+
+
+if __name__ == "__main__":
+    run_abacus2J()

TB2J/scripts/siesta2J.py

@@ -0,0 +1,78 @@
+#!/usr/bin/env python3
+import argparse
+import sys
+
+from TB2J.exchange_params import add_exchange_args_to_parser
+from TB2J.interfaces import gen_exchange_siesta
+from TB2J.versioninfo import print_license
+
+
+def run_siesta2J():
+    print_license()
+    parser = argparse.ArgumentParser(
+        description="siesta2J: Using magnetic force theorem to calculate exchange parameter J from siesta Hamiltonian"
+    )
+    # Add siesta specific arguments
+    parser.add_argument(
+        "--fdf_fname", help="path of the input fdf file", default="./", type=str
+    )
+    parser.add_argument(
+        "--fname",
+        default="exchange.xml",
+        type=str,
+        help="exchange xml file name. default: exchange.xml",
+    )
+    parser.add_argument(
+        "--split_soc",
+        help="whether the SOC part of the Hamiltonian can be read from the output of siesta. Default: False",
+        action="store_true",
+        default=False,
+    )
+
+    # Add common exchange arguments
+    parser = add_exchange_args_to_parser(parser)
+
+    args = parser.parse_args()
+
+    if args.elements is None:
+        print("Please input the magnetic elements, e.g. --elements Fe Ni")
+        sys.exit()
+
+    # include_orbs = {}
+    # for element in args.elements:
+    #    if "_" in element:
+    #        elem = element.split("_")[0]
+    #        orb = element.split("_")[1:]
+    #        include_orbs[elem] = orb
+    #    else:
+    #        include_orbs[element] = None
+
+    index_magnetic_atoms = args.index_magnetic_atoms
+    if index_magnetic_atoms is not None:
+        index_magnetic_atoms = [i - 1 for i in index_magnetic_atoms]
+
+    gen_exchange_siesta(
+        fdf_fname=args.fdf_fname,
+        kmesh=args.kmesh,
+        # magnetic_elements=list(include_orbs.keys()),
+        # include_orbs=include_orbs,
+        magnetic_elements=args.elements,
+        include_orbs={},
+        Rcut=args.rcut,
+        emin=args.emin,
+        emax=args.emax,
+        nz=args.nz,
+        description=args.description,
+        output_path=args.output_path,
+        use_cache=args.use_cache,
+        nproc=args.np,
+        exclude_orbs=args.exclude_orbs,
+        orb_decomposition=args.orb_decomposition,
+        read_H_soc=args.split_soc,
+        orth=args.orth,
+        index_magnetic_atoms=index_magnetic_atoms,
+    )
+
+
+if __name__ == "__main__":
+    run_siesta2J()

TB2J/scripts/wann2J.py

@@ -0,0 +1,101 @@
+#!/usr/bin/env python3
+import argparse
+import sys
+
+from TB2J.exchange_params import add_exchange_args_to_parser
+from TB2J.interfaces import gen_exchange
+from TB2J.versioninfo import print_license
+
+
+def run_wann2J():
+    print_license()
+    parser = argparse.ArgumentParser(
+        description="wann2J: Using magnetic force theorem to calculate exchange parameter J from wannier functions"
+    )
+    parser.add_argument(
+        "--path", help="path to the wannier files", default="./", type=str
+    )
+    parser.add_argument(
+        "--posfile", help="name of the position file", default="POSCAR", type=str
+    )
+    parser.add_argument(
+        "--prefix_spinor",
+        help="prefix to the spinor wannier files",
+        default="wannier90",
+        type=str,
+    )
+    parser.add_argument(
+        "--prefix_up",
+        help="prefix to the spin up wannier files",
+        default="wannier90.up",
+        type=str,
+    )
+    parser.add_argument(
+        "--prefix_down",
+        help="prefix to the spin down wannier files",
+        default="wannier90.dn",
+        type=str,
+    )
+    parser.add_argument(
+        "--groupby",
+        help="In the spinor case, the order of the orbitals have two conventions: 1: group by spin (orb1_up, orb2_up,... orb1_down, ...), 2,group by orbital (orb1_up, orb1_down, orb2_up, ...,). Use 'spin' in the former case and 'orbital' in the latter case. The default is spin.",
+        default="spin",
+        type=str,
+    )
+    parser.add_argument(
+        "--wannier_type",
+        help="The type of Wannier function, either Wannier90 or banddownfolder",
+        type=str,
+        default="Wannier90",
+    )
+
+    # parser.add_argument("--qspace",
+    #                    action="store_true",
+    #                    help="Whether to calculate J in qspace first and transform to real space.",
+    #                    default=False)
+
+    add_exchange_args_to_parser(parser)
+
+    args = parser.parse_args()
+
+    if args.efermi is None:
+        print("Please input fermi energy using --efermi ")
+        sys.exit()
+    if args.elements is None and args.index_magnetic_atoms is None:
+        print("Please input the magnetic elements, e.g. --elements Fe Ni")
+        sys.exit()
+
+    index_magnetic_atoms = args.index_magnetic_atoms
+    if index_magnetic_atoms is not None:
+        index_magnetic_atoms = [i - 1 for i in index_magnetic_atoms]
+
+    gen_exchange(
+        path=args.path,
+        colinear=(not args.spinor),
+        groupby=args.groupby,
+        posfile=args.posfile,
+        efermi=args.efermi,
+        kmesh=args.kmesh,
+        magnetic_elements=args.elements,
+        Rcut=args.rcut,
+        prefix_SOC=args.prefix_spinor,
+        prefix_up=args.prefix_up,
+        prefix_dn=args.prefix_down,
+        emin=args.emin,
+        emax=args.emax,
+        nz=args.nz,
+        use_cache=args.use_cache,
+        nproc=args.np,
+        description=args.description,
+        output_path=args.output_path,
+        exclude_orbs=args.exclude_orbs,
+        wannier_type=args.wannier_type,
+        # qspace=args.qspace,
+        write_density_matrix=args.write_dm,
+        orb_decomposition=args.orb_decomposition,
+        index_magnetic_atoms=index_magnetic_atoms,
+    )
+
+
+if __name__ == "__main__":
+    run_wann2J()

{tb2j-0.9.10.4.dist-info → tb2j-0.9.11.1.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: TB2J
-Version: 0.9.10.4
+Version: 0.9.11.1
 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-0.9.10.4.dist-info → tb2j-0.9.11.1.dist-info}/RECORD

@@ -1,10 +1,11 @@
+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
 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=VIRI2sifGP0sSwxkmWEp9IvuVn2fBhvrNpmqbwLrG8s,25
+TB2J/__init__.py,sha256=YAAbxD7jmHcQEChxg_W2XC1XVHsnPVLBjD_rTl3amc4,25
 TB2J/anisotropy.py,sha256=0zmvXkmDmakbBOwGYLa3IIkv5cE99SHLAQJsGoZz7JQ,25463
 TB2J/basis.py,sha256=DFo6_QUwjBwisP6zGxvoO0lpGTMDPAOkiL9giNCjOjA,1558
 TB2J/citation.py,sha256=gcQeyJZaT1Qrtsl8Y3s4neOH3-vvgmIcCvXeV2o3vj0,2891
@@ -46,6 +47,7 @@ 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
@@ -79,6 +81,18 @@ TB2J/mathutils/fibonacci_sphere.py,sha256=1rqf5n3a9aDjSydA4qGkR1eIeLJKuoblA73cch
 TB2J/mathutils/kR_convert.py,sha256=p_9XWJVNanTzTK2rI6KRjTkbSq42la6N448-zJOsMwY,2671
 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_magnon2.py,sha256=mfDrkjK9DpXeKl6jLdACzAD6ArAWBCmC-TPb-vCWpJs,1934
+TB2J/scripts/TB2J_magnon_dos.py,sha256=uuNLuLadwgdzVb4OKfsY_92wRx9y7qdzK6vzH4AK1Ps,124
+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/abacus2J.py,sha256=3DE3EjRIcI0ydBQoH3WTGpYKYMEVL53hnB8PQ4gojdk,1809
+TB2J/scripts/siesta2J.py,sha256=2CrS-wfVr0W2NaGvY9niNslC0xoX0WgDZFlrmIWUr20,2332
+TB2J/scripts/wann2J.py,sha256=djLBG3t4oEimokMG6TIFHyjp8u8DtnizN9coQXOTN7U,3254
 TB2J/spinham/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 TB2J/spinham/base_parser.py,sha256=oQRHvFE_BlUtTaTZykKgvicu40oXcbICB-D1aAt-qlA,2196
 TB2J/spinham/constants.py,sha256=y4-hRyl5EAR42k24Oa5XhAsUQtKVn1MAgyqNf-p3PrM,762
@@ -92,9 +106,9 @@ 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-0.9.10.4.dist-info/licenses/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
-tb2j-0.9.10.4.dist-info/METADATA,sha256=qcarQwqMRNfT44leUOrTTyqfjHR3A2E7q1owE4UZqJE,4138
-tb2j-0.9.10.4.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-tb2j-0.9.10.4.dist-info/entry_points.txt,sha256=RuFfrRenhXgzZA1ND_4j4D8ylTXl6VbWLyV3fDx6KKw,734
-tb2j-0.9.10.4.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
-tb2j-0.9.10.4.dist-info/RECORD,,
+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-0.9.11.1.dist-info/entry_points.txt

@@ -0,0 +1,16 @@
+[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_merge.py = TB2J.scripts.TB2J_merge:main
+TB2J_plot_magnon_bands.py = TB2J.scripts.TB2J_plot_magnon_bands:main
+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_symmetrize.py = TB2J.symmetrize_J:symmetrize_J_cli
+abacus2J.py = TB2J.scripts.abacus2J:run_abacus2J
+lawaf2J.py = TB2J.interfaces.lawaf_interface:lawaf2J_cli
+siesta2J.py = TB2J.scripts.siesta2J:run_siesta2J
+wann2J.py = TB2J.scripts.wann2J:run_wann2J

tb2j-0.9.10.4.dist-info/entry_points.txt

@@ -1,16 +0,0 @@
-[console_scripts]
-TB2J_downfold.py = scripts.TB2J_downfold:main
-TB2J_eigen.py = scripts.TB2J_eigen:main
-TB2J_magnon.py = scripts.TB2J_magnon:main
-TB2J_magnon2.py = scripts.TB2J_magnon2:main
-TB2J_magnon_dos.py = scripts.TB2J_magnon_dos:main
-TB2J_merge.py = scripts.TB2J_merge:main
-TB2J_plot_magnon_bands.py = scripts.TB2J_plot_magnon_bands:main
-TB2J_plot_magnon_dos.py = TB2J.magnon.plot_magnon_dos_cli:main
-TB2J_rotate.py = scripts.TB2J_rotate:main
-TB2J_rotateDM.py = scripts.TB2J_rotateDM:main
-TB2J_symmetrize.py = TB2J.symmetrize_J:symmetrize_J_cli
-abacus2J.py = scripts.abacus2J:run_abacus2J
-lawaf2J.py = TB2J.interfaces.lawaf_interface:lawaf2J_cli
-siesta2J.py = scripts.siesta2J:run_siesta2J
-wann2J.py = scripts.wann2J:run_wann2J