tanabesugano 1.4.1__tar.gz → 1.4.3__tar.gz

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  1. {tanabesugano-1.4.1 → tanabesugano-1.4.3}/PKG-INFO +20 -10
  2. {tanabesugano-1.4.1 → tanabesugano-1.4.3}/README.md +16 -3
  3. {tanabesugano-1.4.1 → tanabesugano-1.4.3}/pyproject.toml +4 -4
  4. tanabesugano-1.4.3/tanabesugano/__init__.py +2 -0
  5. {tanabesugano-1.4.1 → tanabesugano-1.4.3}/tanabesugano/cmd.py +1 -1
  6. tanabesugano-1.4.1/tanabesugano/__init__.py +0 -1
  7. {tanabesugano-1.4.1 → tanabesugano-1.4.3}/LICENSE +0 -0
  8. {tanabesugano-1.4.1 → tanabesugano-1.4.3}/tanabesugano/batch.py +0 -0
  9. {tanabesugano-1.4.1 → tanabesugano-1.4.3}/tanabesugano/matrices.py +0 -0
  10. {tanabesugano-1.4.1 → tanabesugano-1.4.3}/tanabesugano/test/__init__.py +0 -0
  11. {tanabesugano-1.4.1 → tanabesugano-1.4.3}/tanabesugano/test/test_batch.py +0 -0
  12. {tanabesugano-1.4.1 → tanabesugano-1.4.3}/tanabesugano/test/test_front.py +0 -0
  13. {tanabesugano-1.4.1 → tanabesugano-1.4.3}/tanabesugano/test/test_num.py +0 -0
  14. {tanabesugano-1.4.1 → tanabesugano-1.4.3}/tanabesugano/tools.py +0 -0
{tanabesugano-1.4.1 → tanabesugano-1.4.3}/PKG-INFO 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: 1.4.3
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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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+ **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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+ ![placeholder](https://github.com/Anselmoo/TanabeSugano/blob/master/examples/d6_ts_interactive.gif?raw=true)
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+ ## Test the TS-diagrams interactively in Google Colab
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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 → tanabesugano-1.4.3}/README.md RENAMED
@@ -1,10 +1,14 @@
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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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  # 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:
@@ -80,5 +84,14 @@ 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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+ ![placeholder](https://github.com/Anselmoo/TanabeSugano/blob/master/examples/d6_ts_interactive.gif?raw=true)
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+ ## Test the TS-diagrams interactively in Google Colab
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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)
{tanabesugano-1.4.1 → tanabesugano-1.4.3}/pyproject.toml RENAMED
@@ -1,6 +1,6 @@
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  [tool.poetry]
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  name = "tanabesugano"
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- version = "1.4.1"
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+ version = "1.4.3"
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  description = "A python-solver for Tanabe-Sugano and Energy-Correlation diagrams"
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  authors = ["Anselm Hahn <anselm.hahn@gmail.com>"]
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  maintainers = ["Anselm Hahn <anselm.hahn@gmail.com>"]
@@ -40,10 +40,10 @@ exclude = ["test/**/*.py", "example/**", "ts-diagrams/**"]
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  [tool.poetry.dependencies]
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  python = ">=3.8.1,<4.0"
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- pandas = "^1.2.4"
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+ pandas = ">=1.2.4,<3.0.0"
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  numpy = "^1.20.3"
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  matplotlib = "^3.4.2"
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- prettytable = "^2.1.0"
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+ prettytable = ">=2.1,<4.0"
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  plotly = { version = "^5.13.1", optional = true }
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  [tool.poetry.group.dev.dependencies]
@@ -51,7 +51,7 @@ exclude = ["test/**/*.py", "example/**", "ts-diagrams/**"]
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  pytest-clarity = "^1.0.1"
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  pytest-cov = "^4.0.0"
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  flake8 = "^6.0.0"
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- black = "^22.12.0"
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+ black = ">=22.12,<24.0"
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  isort = "^5.11.4"
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  pytest-console-scripts = "^1.3.1"
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tanabesugano-1.4.3/tanabesugano/__init__.py ADDED
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+ """tanabesugano: A Python package for Tanabe-Sugano diagrams."""
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+ __version__ = "1.4.3"
{tanabesugano-1.4.1 → tanabesugano-1.4.3}/tanabesugano/cmd.py RENAMED
@@ -431,7 +431,7 @@ def cmd_line() -> None:
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  "-html",
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  action="store_true",
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  default=False,
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- help="Save TS-diagram and dd energies (default = on)",
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+ help="Save TS-diagram and dd energies (default = off)",
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  )
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  args = parser.parse_args()
tanabesugano-1.4.1/tanabesugano/__init__.py DELETED
@@ -1 +0,0 @@
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- __version__ = "1.4.1"
{tanabesugano-1.4.1 → tanabesugano-1.4.3}/LICENSE RENAMED
File without changes