tanabesugano 1.4.1__py3-none-any.whl → 1.4.2__py3-none-any.whl

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Files changed (7) hide show
  1. tanabesugano/__init__.py +2 -1
  2. tanabesugano/cmd.py +2 -12
  3. {tanabesugano-1.4.1.dist-info → tanabesugano-1.4.2.dist-info}/METADATA +20 -10
  4. {tanabesugano-1.4.1.dist-info → tanabesugano-1.4.2.dist-info}/RECORD +7 -7
  5. {tanabesugano-1.4.1.dist-info → tanabesugano-1.4.2.dist-info}/WHEEL +1 -1
  6. {tanabesugano-1.4.1.dist-info → tanabesugano-1.4.2.dist-info}/LICENSE +0 -0
  7. {tanabesugano-1.4.1.dist-info → tanabesugano-1.4.2.dist-info}/entry_points.txt +0 -0
tanabesugano/__init__.py CHANGED
@@ -1 +1,2 @@
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- __version__ = "1.4.1"
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+ """tanabesugano: A Python package for Tanabe-Sugano diagrams."""
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+ __version__ = "1.4.2"
tanabesugano/cmd.py CHANGED
@@ -47,7 +47,6 @@ class CMDmain(object):
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  self.C = C
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  if slater:
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-
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  self.B, self.C = tools.racah(B, C)
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  self.nroot = nroots
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  energy = np.linspace(0.0, self.Dq, nroots)
@@ -74,7 +73,6 @@ class CMDmain(object):
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  )
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  def plot(self) -> None:
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-
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  # Figure one for classical Tanabe-Sugano-Diagram with B-dependency
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  plt.figure(1)
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@@ -107,7 +105,6 @@ class CMDmain(object):
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  plt.xlabel(arg2)
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  def savetxt(self) -> None:
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-
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  pd.concat(
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  [
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  self.df["delta_B"],
@@ -195,37 +192,30 @@ class CMDmain(object):
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  Extracting the atomic-termsymbols for a specific dq depending on the oxidation state
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  """
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  if self.d_count == 2: # d2
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-
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  states = matrices.d2(Dq=dq_ci / 10.0, B=self.B, C=self.C).solver()
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  self.ts_print(states, dq_ci=dq_ci)
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  elif self.d_count == 3: # d3
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-
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  states = matrices.d3(Dq=dq_ci / 10.0, B=self.B, C=self.C).solver()
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  self.ts_print(states, dq_ci=dq_ci)
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  elif self.d_count == 4: # d4
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-
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  states = matrices.d4(Dq=dq_ci / 10.0, B=self.B, C=self.C).solver()
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  self.ts_print(states, dq_ci=dq_ci)
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  elif self.d_count == 5: # d5
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-
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  states = matrices.d5(Dq=dq_ci / 10.0, B=self.B, C=self.C).solver()
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  self.ts_print(states, dq_ci=dq_ci)
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  elif self.d_count == 6: # d6
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-
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  states = matrices.d6(Dq=dq_ci / 10.0, B=self.B, C=self.C).solver()
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  self.ts_print(states, dq_ci=dq_ci)
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  elif self.d_count == 7: # d7
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-
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  states = matrices.d7(Dq=dq_ci / 10.0, B=self.B, C=self.C).solver()
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  self.ts_print(states, dq_ci=dq_ci)
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  elif self.d_count == 8: # d8
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-
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  states = matrices.d8(Dq=dq_ci / 10.0, B=self.B, C=self.C).solver()
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  self.ts_print(states, dq_ci=dq_ci)
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@@ -296,8 +286,8 @@ class CMDmain(object):
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  _template = "plotly_white"
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  _size = dict(
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  autosize=False,
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- width=800,
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- height=800,
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+ width=250,
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+ height=250,
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  )
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  color_discrete_sequence = [
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  px.colors.qualitative.Light24[int(i[0]) - 1] for i in _col
{tanabesugano-1.4.1.dist-info → tanabesugano-1.4.2.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: tanabesugano
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- Version: 1.4.1
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+ Version: 1.4.2
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  Summary: A python-solver for Tanabe-Sugano and Energy-Correlation diagrams
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  Home-page: https://pypi.org/project/TanabeSugano
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  License: MIT
@@ -22,11 +22,8 @@ Classifier: Programming Language :: Python :: 3
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  Classifier: Programming Language :: Python :: 3.9
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  Classifier: Programming Language :: Python :: 3.10
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  Classifier: Programming Language :: Python :: 3.11
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- Classifier: Programming Language :: Python :: 3
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- Classifier: Programming Language :: Python :: 3.10
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- Classifier: Programming Language :: Python :: 3.11
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+ Classifier: Programming Language :: Python :: 3.12
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  Classifier: Programming Language :: Python :: 3.8
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- Classifier: Programming Language :: Python :: 3.9
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  Classifier: Topic :: Scientific/Engineering :: Chemistry
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  Classifier: Topic :: Scientific/Engineering :: Physics
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  Classifier: Topic :: Scientific/Engineering :: Visualization
@@ -35,19 +32,23 @@ Classifier: Topic :: Utilities
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  Provides-Extra: plotly
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  Requires-Dist: matplotlib (>=3.4.2,<4.0.0)
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  Requires-Dist: numpy (>=1.20.3,<2.0.0)
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- Requires-Dist: pandas (>=1.2.4,<2.0.0)
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+ Requires-Dist: pandas (>=1.2.4,<3.0.0)
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  Requires-Dist: plotly (>=5.13.1,<6.0.0) ; extra == "plotly"
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- Requires-Dist: prettytable (>=2.1.0,<3.0.0)
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+ Requires-Dist: prettytable (>=2.1,<4.0)
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  Project-URL: Repository, https://github.com/Anselmoo/TanabeSugano
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  Description-Content-Type: text/markdown
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- [![Python package](https://github.com/Anselmoo/TanabeSugano/workflows/Python%20package/badge.svg)](https://github.com/Anselmoo/TanabeSugano/actions?query=workflow%3A%22Python+package%22)
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+ [![Python Package](https://github.com/Anselmoo/TanabeSugano/actions/workflows/python-package.yml/badge.svg)](https://github.com/Anselmoo/TanabeSugano/actions/workflows/python-package.yml)
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+ [![Poetry](https://img.shields.io/endpoint?url=https://python-poetry.org/badge/v0.json)](https://python-poetry.org/)
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  [![CodeFactor](https://www.codefactor.io/repository/github/anselmoo/tanabesugano/badge)](https://www.codefactor.io/repository/github/anselmoo/tanabesugano)
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- [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.4430571.svg)](https://doi.org/10.5281/zenodo.4430571)
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+ [![DOI](https://zenodo.org/badge/206847682.svg)](https://zenodo.org/badge/latestdoi/206847682)
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  [![GitHub](https://img.shields.io/github/license/Anselmoo/TanabeSugano)](https://github.com/Anselmoo/TanabeSugano/blob/master/LICENSE)
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  [![GitHub release (latest by date including pre-releases)](https://img.shields.io/github/v/release/Anselmoo/TanabeSugano?include_prereleases)](https://github.com/Anselmoo/TanabeSugano/releases)
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  [![PyPI](https://img.shields.io/pypi/v/TanabeSugano?logo=Pypi&logoColor=yellow)](https://pypi.org/project/TanabeSugano/)
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  [![PyPI - Python Version](https://img.shields.io/pypi/pyversions/TanabeSugano?logo=Python&logoColor=yellow)](https://pypi.org/project/TanabeSugano/)
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+ [![Downloads](https://static.pepy.tech/badge/tanabesugano)](https://pepy.tech/project/tanabesugano)
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+ [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/Anselmoo/TanabeSugano/blob/master/Tanabe_Sugano.ipynb)
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+
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  # TanabeSugano
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  A python-based Eigensolver for Tanabe-Sugano- & Energy-Correlation-Diagrams based on the original three proposed studies of *Yukito Tanabe and Satoru Sugano* for d<sup>2</sup>-d<sup>8</sup> transition metal ions:
@@ -123,6 +124,15 @@ The options for the **TanabeSugano**-application are:
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  -html Save TS-diagram and dd energies (default = on)
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  ```
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- **Reference-Example** for d<sup>6</sup> for *B = 860 cm<sup>-</sup>* and *C = 3850 cm<sup>-</sup>*:
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+ **Reference-Example** for d<sup>6</sup> for *B = 860 cm<sup>-</sup>* and *C = 3850 cm<sup>-</sup>* as regular `matplotlib`-plot:
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  ![placeholder](https://github.com/Anselmoo/TanabeSugano/blob/master/examples/dd-diagram_for_d6.png?raw=true)
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+
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+ **Reference-Example** for d<sup>6</sup> for *F<sup>2</sup> = 1065 cm<sup>-</sup>* and *F<sup>4</sup> = 5120 cm<sup>-</sup>* as interactive `plotly`-plot:
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+
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+ ![placeholder](https://github.com/Anselmoo/TanabeSugano/blob/master/examples/d6_ts_interactive.gif?raw=true)
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+
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+ ## Test the TS-diagrams interactively in Google Colab
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+
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+ [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/Anselmoo/TanabeSugano/blob/master/Tanabe_Sugano.ipynb)
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+
{tanabesugano-1.4.1.dist-info → tanabesugano-1.4.2.dist-info}/RECORD RENAMED
@@ -1,15 +1,15 @@
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  LICENSE,sha256=_K3bdxWFLtrw24lxJa1SGXvicIBKn2a467v7uwyhZ6E,1068
2
- tanabesugano/__init__.py,sha256=BqOI5y46o1G1RWC9bF1DPL-YM68lGYPmZt1pn6FZFZs,22
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+ tanabesugano/__init__.py,sha256=bEVGLECdgoci9yV2Y1UFxDksfEFVcT5t41wq3LVwXKM,87
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3
  tanabesugano/batch.py,sha256=ECc8kIHt3lyBCBmh_lAEpa3L_T1v_2U70vJ7lxf7-EU,5626
4
- tanabesugano/cmd.py,sha256=260PxR8KbaUpf_77g4OCPFxqYKynhR87idUgsZmSd-I,14151
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+ tanabesugano/cmd.py,sha256=lbj4zAjDdk-CQJrX9dgJYCagPsNN5jSEsnKTzH3QSSo,14141
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  tanabesugano/matrices.py,sha256=xyuQkvd1x_69nbbKWnEVmOgQ4UOZg0mTpBoVG9fcFRo,48709
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  tanabesugano/test/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  tanabesugano/test/test_batch.py,sha256=TBJ90ns82XoPrC6mDM2fZuJiw8bEzoxaim1EUJEv_Ec,927
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  tanabesugano/test/test_front.py,sha256=9dmDHidgXCHHTnG7Mss6qp2qpyr2E3l8qXNUlw6doow,318
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  tanabesugano/test/test_num.py,sha256=KXNF6yJWQEv1uIc0RAfQ2MqeRwf-CHfaTH-fFhS-d2M,891
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  tanabesugano/tools.py,sha256=m0D5IZ6XGyjNVziLL7fCQgtMtWSq1m4_XURJjmzGBkU,798
11
- tanabesugano-1.4.1.dist-info/LICENSE,sha256=_K3bdxWFLtrw24lxJa1SGXvicIBKn2a467v7uwyhZ6E,1068
12
- tanabesugano-1.4.1.dist-info/METADATA,sha256=DIW-y_tuR2GzFSojiJvFUSOwPROIdpQx2C3G6UkfiU4,6019
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- tanabesugano-1.4.1.dist-info/WHEEL,sha256=7Z8_27uaHI_UZAc4Uox4PpBhQ9Y5_modZXWMxtUi4NU,88
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- tanabesugano-1.4.1.dist-info/entry_points.txt,sha256=xcm1HBKYnpfhfLPKBj_8wENPGviAy0_yx1RCrNcvOV4,58
15
- tanabesugano-1.4.1.dist-info/RECORD,,
11
+ tanabesugano-1.4.2.dist-info/LICENSE,sha256=_K3bdxWFLtrw24lxJa1SGXvicIBKn2a467v7uwyhZ6E,1068
12
+ tanabesugano-1.4.2.dist-info/METADATA,sha256=KSZzRZ0k5YnJJ6Ni7jZml0OBfb-HhdkUWZrM3NYJrqw,6771
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+ tanabesugano-1.4.2.dist-info/WHEEL,sha256=FMvqSimYX_P7y0a7UY-_Mc83r5zkBZsCYPm7Lr0Bsq4,88
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+ tanabesugano-1.4.2.dist-info/entry_points.txt,sha256=xcm1HBKYnpfhfLPKBj_8wENPGviAy0_yx1RCrNcvOV4,58
15
+ tanabesugano-1.4.2.dist-info/RECORD,,
{tanabesugano-1.4.1.dist-info → tanabesugano-1.4.2.dist-info}/WHEEL RENAMED
@@ -1,4 +1,4 @@
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  Wheel-Version: 1.0
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- Generator: poetry-core 1.5.2
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+ Generator: poetry-core 1.8.1
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  Root-Is-Purelib: true
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  Tag: py3-none-any