TB2J 0.9.11.1__tar.gz → 0.9.11.2__tar.gz

{tb2j-0.9.11.1 → tb2j-0.9.11.2}/PKG-INFO

@@ -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 → tb2j-0.9.11.2}/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-0.9.11.1 → tb2j-0.9.11.2}/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-0.9.11.2/TB2J/scripts/TB2J_magnon_dos.py

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

{tb2j-0.9.11.1 → tb2j-0.9.11.2}/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-0.9.11.1 → tb2j-0.9.11.2}/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 → tb2j-0.9.11.2}/TB2J.egg-info/PKG-INFO

@@ -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-0.9.11.2/TB2J.egg-info/SOURCES.txt

@@ -0,0 +1,116 @@
+LICENSE
+README.md
+pyproject.toml
+TB2J/Jdownfolder.py
+TB2J/Jtensor.py
+TB2J/MAE.py
+TB2J/MAEGreen.py
+TB2J/Oiju.py
+TB2J/Oiju_epc.py
+TB2J/__init__.py
+TB2J/anisotropy.py
+TB2J/basis.py
+TB2J/citation.py
+TB2J/contour.py
+TB2J/density_matrix.py
+TB2J/epc.py
+TB2J/exchange.py
+TB2J/exchangeCL2.py
+TB2J/exchange_params.py
+TB2J/exchange_pert.py
+TB2J/exchange_qspace.py
+TB2J/gpaw_wrapper.py
+TB2J/green.py
+TB2J/greentest.py
+TB2J/io_merge.py
+TB2J/kpoints.py
+TB2J/myTB.py
+TB2J/mycfr.py
+TB2J/orbital_magmom.py
+TB2J/orbmap.py
+TB2J/pauli.py
+TB2J/pert.py
+TB2J/plot.py
+TB2J/rotate_atoms.py
+TB2J/rotate_siestaDM.py
+TB2J/sisl_wrapper.py
+TB2J/symmetrize_J.py
+TB2J/tensor_rotate.py
+TB2J/thetaphi.py
+TB2J/utest.py
+TB2J/utils.py
+TB2J/versioninfo.py
+TB2J.egg-info/PKG-INFO
+TB2J.egg-info/SOURCES.txt
+TB2J.egg-info/dependency_links.txt
+TB2J.egg-info/entry_points.txt
+TB2J.egg-info/requires.txt
+TB2J.egg-info/top_level.txt
+TB2J/downfold/Hdownfolder.py
+TB2J/external/__init__.py
+TB2J/external/p_tqdm.py
+TB2J/interfaces/__init__.py
+TB2J/interfaces/gpaw_interface.py
+TB2J/interfaces/lawaf_interface.py
+TB2J/interfaces/manager.py
+TB2J/interfaces/siesta_interface.py
+TB2J/interfaces/wannier90_interface.py
+TB2J/interfaces/abacus/__init__.py
+TB2J/interfaces/abacus/abacus_api.py
+TB2J/interfaces/abacus/abacus_wrapper.py
+TB2J/interfaces/abacus/gen_exchange_abacus.py
+TB2J/interfaces/abacus/orbital_api.py
+TB2J/interfaces/abacus/stru_api.py
+TB2J/interfaces/abacus/test_density_matrix.py
+TB2J/interfaces/abacus/test_read_HRSR.py
+TB2J/interfaces/abacus/test_read_stru.py
+TB2J/io_exchange/__init__.py
+TB2J/io_exchange/io_exchange.py
+TB2J/io_exchange/io_multibinit.py
+TB2J/io_exchange/io_tomsasd.py
+TB2J/io_exchange/io_txt.py
+TB2J/io_exchange/io_uppasd.py
+TB2J/io_exchange/io_vampire.py
+TB2J/magnon/__init__.py
+TB2J/magnon/io_exchange2.py
+TB2J/magnon/magnon3.py
+TB2J/magnon/magnon_band.py
+TB2J/magnon/magnon_dos.py
+TB2J/magnon/magnon_io.py
+TB2J/magnon/magnon_math.py
+TB2J/magnon/plot.py
+TB2J/magnon/plot_magnon_dos_cli.py
+TB2J/magnon/structure.py
+TB2J/mathutils/__init__.py
+TB2J/mathutils/auto_kpath.py
+TB2J/mathutils/fermi.py
+TB2J/mathutils/fibonacci_sphere.py
+TB2J/mathutils/kR_convert.py
+TB2J/mathutils/lowdin.py
+TB2J/mathutils/rotate_spin.py
+TB2J/scripts/TB2J_downfold.py
+TB2J/scripts/TB2J_eigen.py
+TB2J/scripts/TB2J_magnon.py
+TB2J/scripts/TB2J_magnon2.py
+TB2J/scripts/TB2J_magnon_dos.py
+TB2J/scripts/TB2J_merge.py
+TB2J/scripts/TB2J_plot_magnon_bands.py
+TB2J/scripts/TB2J_rotate.py
+TB2J/scripts/TB2J_rotateDM.py
+TB2J/scripts/__init__.py
+TB2J/scripts/abacus2J.py
+TB2J/scripts/siesta2J.py
+TB2J/scripts/wann2J.py
+TB2J/spinham/__init__.py
+TB2J/spinham/base_parser.py
+TB2J/spinham/constants.py
+TB2J/spinham/hamiltonian.py
+TB2J/spinham/hamiltonian_terms.py
+TB2J/spinham/plot.py
+TB2J/spinham/qsolver.py
+TB2J/spinham/spin_api.py
+TB2J/spinham/spin_xml.py
+TB2J/spinham/supercell.py
+TB2J/wannier/__init__.py
+TB2J/wannier/w90_parser.py
+TB2J/wannier/w90_tb_parser.py

{tb2j-0.9.11.1 → tb2j-0.9.11.2}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "TB2J"
-version = "0.9.11.1"
+version = "0.9.11.2"
 description = "TB2J: First principle to Heisenberg exchange J using tight-binding Green function method"
 readme = "README.md"
 license = { text = "BSD-2-Clause" }

tb2j-0.9.11.1/.github/workflows/pylint.yml.bak

@@ -1,23 +0,0 @@
-name: Pylint
-
-on: [push]
-
-jobs:
-  build:
-    runs-on: ubuntu-latest
-    strategy:
-      matrix:
-        python-version: ["3.8", "3.9", "3.10"]
-    steps:
-    - uses: actions/checkout@v3
-    - name: Set up Python ${{ matrix.python-version }}
-      uses: actions/setup-python@v3
-      with:
-        python-version: ${{ matrix.python-version }}
-    - name: Install dependencies
-      run: |
-        python -m pip install --upgrade pip
-        pip install pylint
-    - name: Analysing the code with pylint
-      run: |
-        pylint $(git ls-files '*.py')

tb2j-0.9.11.1/.github/workflows/python-app.yml

@@ -1,44 +0,0 @@
-# This workflow will install Python dependencies, run tests and lint with a single version of Python
-# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python
-
-name: Python application
-
-on:
-  push:
-    branches: [ "master" ]
-  pull_request:
-    branches: [ "master" ]
-
-permissions:
-  contents: read
-
-jobs:
-  build:
-    runs-on: ubuntu-latest
-    steps:
-    - uses: actions/checkout@v4
-    - name: Set up Python 3.10
-      uses: actions/setup-python@v5
-      with:
-        python-version: "3.10"
-    - name: Install dependencies
-      run: |
-        python -m pip install --upgrade pip
-        pip install flake8 pytest
-        if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
-    - name: Lint with flake8
-      run: |
-        # stop the build if there are Python syntax errors or undefined names
-        flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
-        # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
-        flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
-    - name: Test with pytest
-      run: |
-        #pytest
-        #  - pwd
-        python -m pip install . 
-        cd examples/abinit-w90/SrMnO3
-        ls -lah
-        sh get_J.sh
-        cd TB2J_results/Multibinit
-        TB2J_magnon.py --figfname magnon.png

tb2j-0.9.11.1/.gitignore

@@ -1,131 +0,0 @@
-doc/refs/*.pdf
-
-
-*.swp
-
-# Latex 
-*.aux
-
-# xyz files
-
-.DS_Store
-
-# Byte-compiled / optimized / DLL files
-__pycache__/
-*.py[cod]
-*$py.class
-
-# numpy results
-*.npy
-
-# png files
-
-# C extensions
-*.so
-*.a
-
-# Fortran extensions
-*.fpp
-*.mod
-*.o
-
-# F90wrap files
-*.plist
-
-# Distribution / packaging
-.Python
-env/
-build/
-develop-eggs/
-dist/
-downloads/
-eggs/
-.eggs/
-lib/
-lib64/
-parts/
-sdist/
-var/
-wheels/
-*.egg-info/
-*.egg-info/*
-.installed.cfg
-*.egg
-
-# temporary files
-temp/
-
-# PyInstaller
-#  Usually these files are written by a python script from a template
-#  before PyInstaller builds the exe, so as to inject date/other infos into it.
-*.manifest
-*.spec
-
-# Installer logs
-pip-log.txt
-pip-delete-this-directory.txt
-
-# Unit test / coverage reports
-htmlcov/
-.tox/
-.coverage
-.coverage.*
-.cache
-nosetests.xml
-coverage.xml
-*.cover
-.hypothesis/
-
-# Translations
-*.mo
-*.pot
-
-# Django stuff:
-*.log
-local_settings.py
-
-# Flask stuff:
-instance/
-.webassets-cache
-
-# Scrapy stuff:
-.scrapy
-
-# Sphinx documentation
-docs/_build/
-
-# PyBuilder
-target/
-
-# Jupyter Notebook
-.ipynb_checkpoints
-
-# pyenv
-.python-version
-
-# celery beat schedule file
-celerybeat-schedule
-
-# SageMath parsed files
-*.sage.py
-
-# dotenv
-.env
-
-# virtualenv
-.venv
-venv/
-ENV/
-
-# Spyder project settings
-.spyderproject
-.spyproject
-
-# Rope project settings
-.ropeproject
-
-# mkdocs documentation
-/site
-
-# mypy
-.mypy_cache/

tb2j-0.9.11.1/.pre-commit-config.yaml

@@ -1,11 +0,0 @@
-repos:
--   repo: https://github.com/astral-sh/ruff-pre-commit
-    # Ruff version.
-    rev: v0.3.5
-    hooks:
-      # Run the linter.
-      - id: ruff
-        # --select I sorts imports
-        args: [ --fix, --extend-select, I  ]
-      # Run the formatter.
-      - id: ruff-format

tb2j-0.9.11.1/.readthedocs.yml

@@ -1,28 +0,0 @@
-# .readthedocs.yml
-# Read the Docs configuration file
-# See https://docs.readthedocs.io/en/stable/config-file/v2.html for details
-
-# Required
-version: 2
-build:
-  os: "ubuntu-22.04"
-  tools:
-    python: "3.11"
-
-# Build documentation in the docs/ directory with Sphinx
-sphinx:
-  configuration: docs/conf.py
-
-# Build documentation with MkDocs
-#mkdocs:
-#  configuration: mkdocs.yml
-
-# Optionally build your docs in additional formats such as PDF
-formats:
-  - pdf
-
-# Optionally set the version of Python and requirements required to build your docs
-python:
-  install:
-    - requirements: requirements.txt
-    - requirements: docs/requirements.txt

tb2j-0.9.11.1/.ruff.toml

@@ -1,78 +0,0 @@
-# Exclude a variety of commonly ignored directories.
-exclude = [
-    ".bzr",
-    ".direnv",
-    ".eggs",
-    ".git",
-    ".git-rewrite",
-    ".hg",
-    ".ipynb_checkpoints",
-    ".mypy_cache",
-    ".nox",
-    ".pants.d",
-    ".pyenv",
-    ".pytest_cache",
-    ".pytype",
-    ".ruff_cache",
-    ".svn",
-    ".tox",
-    ".venv",
-    ".vscode",
-    "__pypackages__",
-    "_build",
-    "buck-out",
-    "build",
-    "dist",
-    "node_modules",
-    "site-packages",
-    "venv",
-]
-
-# Same as Black.
-line-length = 88
-indent-width = 4
-
-# Assume Python 3.8
-target-version = "py38"
-
-[lint]
-# Enable Pyflakes (`F`) and a subset of the pycodestyle (`E`)  codes by default.
-# Unlike Flake8, Ruff doesn't enable pycodestyle warnings (`W`) or
-# McCabe complexity (`C901`) by default.
-select = ["E4", "E7", "E9", "F"]
-ignore = ["E741"]
-
-# Allow fix for all enabled rules (when `--fix`) is provided.
-fixable = ["ALL"]
-unfixable = []
-
-# Allow unused variables when underscore-prefixed.
-dummy-variable-rgx = "^(_+|(_+[a-zA-Z0-9_]*[a-zA-Z0-9]+?))$"
-
-[format]
-# Like Black, use double quotes for strings.
-quote-style = "double"
-
-# Like Black, indent with spaces, rather than tabs.
-indent-style = "space"
-
-# Like Black, respect magic trailing commas.
-skip-magic-trailing-comma = false
-
-# Like Black, automatically detect the appropriate line ending.
-line-ending = "auto"
-
-# Enable auto-formatting of code examples in docstrings. Markdown,
-# reStructuredText code/literal blocks and doctests are all supported.
-#
-# This is currently disabled by default, but it is planned for this
-# to be opt-out in the future.
-docstring-code-format = false
-
-# Set the line length limit used when formatting code snippets in
-# docstrings.
-#
-# This only has an effect when the `docstring-code-format` setting is
-# enabled.
-docstring-code-line-length = "dynamic"
-

tb2j-0.9.11.1/.travis.yml

@@ -1,33 +0,0 @@
-language: python
-python:
-  - "3.7"
-  - "3.8"
-  - "3.9"
-  - "3.10"
-  - "3.11"
-cache: pip
-
-addons:
-  apt:
-    packages: &common_packages
-      - gfortran
-      - libatlas-base-dev
-      - liblapack-dev
-      - libnetcdf-dev
-      - libnetcdff-dev
-      - eatmydata
-      - ccache
-before_install:
- - if [[ $TRAVIS_PYTHON_VERSION == 3.7 ]]; then pip install -U importlib_metadata; fi
-
-install:
-  - pip install -r requirements.txt
-  - pip install sisl
-  - pip install -e .
-script:
-  - pwd
-  - cd examples/abinit-w90/SrMnO3
-  - ls -lah
-  - sh get_J.sh
-  - cd TB2J_results/Multibinit
-  - TB2J_magnon.py --figfname magnon.png

tb2j-0.9.11.1/TB2J/.gitignore

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

tb2j-0.9.11.1/TB2J/interfaces/abacus/.gitignore

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

tb2j-0.9.11.1/TB2J/scripts/TB2J_magnon_dos.py

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