tanabesugano 1.4.0__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 +6 -16
  3. {tanabesugano-1.4.0.dist-info → tanabesugano-1.4.2.dist-info}/METADATA +42 -26
  4. {tanabesugano-1.4.0.dist-info → tanabesugano-1.4.2.dist-info}/RECORD +7 -7
  5. {tanabesugano-1.4.0.dist-info → tanabesugano-1.4.2.dist-info}/WHEEL +1 -1
  6. {tanabesugano-1.4.0.dist-info → tanabesugano-1.4.2.dist-info}/LICENSE +0 -0
  7. {tanabesugano-1.4.0.dist-info → tanabesugano-1.4.2.dist-info}/entry_points.txt +0 -0
tanabesugano/__init__.py CHANGED
@@ -1 +1,2 @@
1
- __version__ = "1.4.0"
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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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49
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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)
@@ -65,16 +64,15 @@ class CMDmain(object):
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  {"Energy": energy, "delta_B": energy / self.B, "10Dq": energy * 10.0}
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  )
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  self.title_TS = (
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- f"TS-diagram_d{self.d_count}_10Dq_{self.Dq * 10.0}_"
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- f"B_{self.B}_C_{self.C}"
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+ f"TS-diagram_d{self.d_count}_10Dq_{int(self.Dq * 10.0)}_"
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+ f"B_{int(self.B)}_C_{int(self.C)}"
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  )
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  self.title_DD = (
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- f"DD-energies_d{self.d_count}_10Dq_{self.Dq * 10.0}_"
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- f"B_{self.B}_C_{self.C}"
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+ f"DD-energies_d{self.d_count}_10Dq_{int(self.Dq * 10.0)}_"
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+ f"B_{int(self.B)}_C_{int(self.C)}"
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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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-
199
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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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197
 
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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)
206
201
 
207
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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)
211
205
 
212
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  elif self.d_count == 5: # d5
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-
214
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  states = matrices.d5(Dq=dq_ci / 10.0, B=self.B, C=self.C).solver()
215
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  self.ts_print(states, dq_ci=dq_ci)
216
209
 
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  elif self.d_count == 6: # d6
218
-
219
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  states = matrices.d6(Dq=dq_ci / 10.0, B=self.B, C=self.C).solver()
220
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  self.ts_print(states, dq_ci=dq_ci)
221
213
 
222
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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)
226
217
 
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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)
231
221
 
@@ -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,
300
- height=800,
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+ width=250,
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+ height=250,
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  )
302
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  color_discrete_sequence = [
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  px.colors.qualitative.Light24[int(i[0]) - 1] for i in _col
{tanabesugano-1.4.0.dist-info → tanabesugano-1.4.2.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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1
  Metadata-Version: 2.1
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  Name: tanabesugano
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- Version: 1.4.0
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+ Version: 1.4.2
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  Summary: A python-solver for Tanabe-Sugano and Energy-Correlation diagrams
5
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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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52
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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:
@@ -77,26 +78,30 @@ It provides:
77
78
 
78
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  - Tanabe-Sugano- & Energy-Correlation-Diagrams plotted via `matplotlib`
79
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  - Tanabe-Sugano- & Energy-Correlation-Diagrams exported as `txt`-file
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- - Atomic-Termsymbols and their eigen-energies for a given 10Dq and oxidation state as exported table via `prettytable`
81
- - Set-up individuall **C/B**-ratios
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+ - Atomic-Termsymbols and their **Eigen-Energies** for a given 10Dq and oxidation state as exported table via `prettytable`
82
+ - Set-up individually **C/B**-ratios
82
83
  - Working with Slater-Condon-Parameters **F<sup>2</sup>, F<sup>4</sup>** instead of Racah-Parameters **B, C**
84
+ - Export of the **Tanabe-Sugano-Diagram** as a `html`-file via `plotly` for interactive use
83
85
 
84
86
  The **TanabeSugano**-application can be installed and run:
85
87
 
86
88
  ```console
87
- #via PyPi
89
+ # via PyPi
88
90
  pip install TanabeSugano
89
91
 
90
- #via pip+git
92
+ # via pip+git
91
93
  pip git+https://github.com/Anselmoo/TanabeSugano.git
92
94
 
93
- #locally
95
+ # locally
94
96
  python setup.py install
95
97
  tanabesugano
98
+
99
+ # for plotly-export
100
+ pip install TanabeSugano[plotly]
96
101
  ```
97
102
 
98
103
 
99
- The options of the **TanabeSugano**-application are:
104
+ The options for the **TanabeSugano**-application are:
100
105
 
101
106
  ```console
102
107
  tanabesugano --help
@@ -105,18 +110,29 @@ The options of the **TanabeSugano**-application are:
105
110
  [-ndisp] [-ntxt] [-slater]
106
111
 
107
112
  optional arguments:
108
- -h, --help show this help message and exit
109
- -d D Number of unpaired electrons (default d5)
110
- -Dq DQ 10Dq crystal field splitting (default 10Dq = 8065 cm-)
111
- -cut CUT 10Dq crystal field splitting (default 10Dq = 8065 cm-)
112
- -B B B Racah Parameter B and the corresponding reduction (default B = 860 cm- * 1.)
113
- -C C C Racah Parameter C and the corresponding reduction (default C = 4.477*860 cm- * 1.)
114
- -n N Number of roots (default nroots = 500)
115
- -ndisp Plot TS-diagram (default = on)
116
- -ntxt Save TS-diagram and dd energies (default = on)
117
- -slater Using Slater-Condon F2,F4 parameter instead Racah-Parameter B,C (default = off)
113
+ -h, --help show this help message and exit
114
+ -d D Number of unpaired electrons (default d5)
115
+ -Dq DQ 10Dq crystal field splitting (default 10Dq = 8065 cm-)
116
+ -cut CUT 10Dq crystal field splitting (default 10Dq = 8065 cm-)
117
+ -B B B Racah Parameter B and the corresponding reduction (default B = 860 cm- * 1.)
118
+ -C C C Racah Parameter C and the corresponding reduction (default C = 4.477*860 cm- * 1.)
119
+ -n N Number of roots (default nroots = 500)
120
+ -ndisp Plot TS-diagram (default = on)
121
+ -ntxt Save TS-diagram and dd energies (default = on)
122
+ -slater Using Slater-Condon F2,F4 parameter instead Racah-Parameter B,C (default = off)
123
+ -v, --version Print version number and exit
124
+ -html Save TS-diagram and dd energies (default = on)
118
125
  ```
119
126
 
120
- **Reference-Example** for d<sup>6</sup> for *B = 860 cm<sup>-</sup>* and *C = 3850 cm<sup>-</sup>*:
127
+ **Reference-Example** for d<sup>6</sup> for *B = 860 cm<sup>-</sup>* and *C = 3850 cm<sup>-</sup>* as regular `matplotlib`-plot:
121
128
  ![placeholder](https://github.com/Anselmoo/TanabeSugano/blob/master/examples/dd-diagram_for_d6.png?raw=true)
122
129
 
130
+
131
+ **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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+
133
+ ![placeholder](https://github.com/Anselmoo/TanabeSugano/blob/master/examples/d6_ts_interactive.gif?raw=true)
134
+
135
+ ## Test the TS-diagrams interactively in Google Colab
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+
137
+ [![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-1.4.0.dist-info → tanabesugano-1.4.2.dist-info}/RECORD RENAMED
@@ -1,15 +1,15 @@
1
1
  LICENSE,sha256=_K3bdxWFLtrw24lxJa1SGXvicIBKn2a467v7uwyhZ6E,1068
2
- tanabesugano/__init__.py,sha256=8UhoYEXHs1Oai7BW_ExBmuwWnRI-yMG_u1fQAXMizHQ,22
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+ tanabesugano/__init__.py,sha256=bEVGLECdgoci9yV2Y1UFxDksfEFVcT5t41wq3LVwXKM,87
3
3
  tanabesugano/batch.py,sha256=ECc8kIHt3lyBCBmh_lAEpa3L_T1v_2U70vJ7lxf7-EU,5626
4
- tanabesugano/cmd.py,sha256=ASA7wBpENX8b8avmQinE8lLKJkEsflTHVSsKU1pjaN8,14121
4
+ tanabesugano/cmd.py,sha256=lbj4zAjDdk-CQJrX9dgJYCagPsNN5jSEsnKTzH3QSSo,14141
5
5
  tanabesugano/matrices.py,sha256=xyuQkvd1x_69nbbKWnEVmOgQ4UOZg0mTpBoVG9fcFRo,48709
6
6
  tanabesugano/test/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
7
7
  tanabesugano/test/test_batch.py,sha256=TBJ90ns82XoPrC6mDM2fZuJiw8bEzoxaim1EUJEv_Ec,927
8
8
  tanabesugano/test/test_front.py,sha256=9dmDHidgXCHHTnG7Mss6qp2qpyr2E3l8qXNUlw6doow,318
9
9
  tanabesugano/test/test_num.py,sha256=KXNF6yJWQEv1uIc0RAfQ2MqeRwf-CHfaTH-fFhS-d2M,891
10
10
  tanabesugano/tools.py,sha256=m0D5IZ6XGyjNVziLL7fCQgtMtWSq1m4_XURJjmzGBkU,798
11
- tanabesugano-1.4.0.dist-info/LICENSE,sha256=_K3bdxWFLtrw24lxJa1SGXvicIBKn2a467v7uwyhZ6E,1068
12
- tanabesugano-1.4.0.dist-info/METADATA,sha256=dFd59-mdlfQeAKqCSHS7wc6Dm2q6NNuAzHo4zcd5YIA,5711
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- tanabesugano-1.4.0.dist-info/WHEEL,sha256=7Z8_27uaHI_UZAc4Uox4PpBhQ9Y5_modZXWMxtUi4NU,88
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- tanabesugano-1.4.0.dist-info/entry_points.txt,sha256=xcm1HBKYnpfhfLPKBj_8wENPGviAy0_yx1RCrNcvOV4,58
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- tanabesugano-1.4.0.dist-info/RECORD,,
11
+ tanabesugano-1.4.2.dist-info/LICENSE,sha256=_K3bdxWFLtrw24lxJa1SGXvicIBKn2a467v7uwyhZ6E,1068
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+ 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-1.4.0.dist-info → tanabesugano-1.4.2.dist-info}/WHEEL RENAMED
@@ -1,4 +1,4 @@
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1
  Wheel-Version: 1.0
2
- Generator: poetry-core 1.5.2
2
+ Generator: poetry-core 1.8.1
3
3
  Root-Is-Purelib: true
4
4
  Tag: py3-none-any