bump version number

.pre-commit-config.yaml

@@ -1,6 +1,11 @@
 repos:
--   repo: https://github.com/ambv/black
-    rev: 23.9.1
+-   repo: https://github.com/astral-sh/ruff-pre-commit
+    # Ruff version.
+    rev: v0.3.5
     hooks:
-    - id: black
-      language_version: python3
+      # Run the linter.
+      - id: ruff
+        # --select I sorts imports
+        args: [ --fix, --extend-select, I  ]
+      # Run the formatter.
+      - id: ruff-format

.ruff.toml

@@ -0,0 +1,78 @@
+# 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/Jdownfolder.py

@@ -1,7 +1,9 @@
 import os
 from collections import defaultdict
+
 import numpy as np
 from ase.dft.kpoints import monkhorst_pack
+
 from TB2J.io_exchange import SpinIO
 from TB2J.Jtensor import decompose_J_tensor
 
@@ -73,8 +75,8 @@ def downfold_oneq(self, J):
 class PWFDownfolder:
     def __init__(self, JR, Rlist, iM, iL, qmesh, atoms=None, iso_only=False, **kwargs):
         from lawaf.interfaces.magnon.magnon_downfolder import (
-            MagnonWrapper,
             MagnonDownfolder,
+            MagnonWrapper,
         )
 
         model = MagnonWrapper(JR, Rlist, atoms)
@@ -92,13 +94,13 @@ def __init__(self, JR, Rlist, iM, iL, qmesh, atoms=None, iso_only=False, **kwarg
             # anchors={(0, 0, 0): (-1, -2, -3, -4)},
             # anchors={(0, 0, 0): ()},
             # use_proj=True,
-            enhance_Amn=2.0,
+            enhance_Amn=0.0,
         )
         params.update(kwargs)
         wann.set_parameters(**params)
         print("begin downfold")
         ewf = wann.downfold()
-        ewf.save_hr_pickle("downfolded_JR.pickle")
+        # ewf.save_hr_pickle("downfolded_JR.pickle")
 
         # Plot the band structure.
         wann.plot_band_fitting(
@@ -135,7 +137,7 @@ def __init__(
         qmesh=[7, 7, 7],
         iso_only=False,
         method="pwf",
-        **kwargs
+        **kwargs,
     ):
         self.exc = SpinIO.load_pickle(path=inpath, fname="TB2J.pickle")
 
@@ -193,7 +195,7 @@ def _downfold(self, **kwargs):
                 qmesh=self.qmesh,
                 atoms=self.atoms,
                 iso_only=self.iso_only,
-                **kwargs
+                **kwargs,
             )
             Jd, Rlist = d.get_JR()
         return Jd, Rlist
@@ -274,10 +276,10 @@ def _prepare_index_spin(self):
 def test():
     # pass
     # inpath = "/home/hexu/projects/NiCl2/vasp_inputs/TB2J_results"
-    # inpath = "/home/hexu/projects/TB2J_example/CrI3/TB2J_results"
-    inpath = "/home/hexu/projects/TB2J_projects/NiCl2/TB2J_NiCl/TB2J_results"
-    fname = os.path.join(inpath, "TB2J.pickle")
-    p = JDownfolder_pickle(
+    inpath = "/home/hexu/projects/TB2J_example/CrI3/TB2J_results"
+    # inpath = "/home/hexu/projects/TB2J_projects/NiCl2/TB2J_NiCl/TB2J_results"
+    _fname = os.path.join(inpath, "TB2J.pickle")
+    _p = JDownfolder_pickle(
         inpath=inpath, metals=["Ni"], ligands=["Cl"], outpath="TB2J_results_downfolded"
     )