{"id":17797101,"url":"https://github.com/anselmoo/tanabesugano","last_synced_at":"2025-03-17T03:30:38.325Z","repository":{"id":42688703,"uuid":"206847682","full_name":"Anselmoo/TanabeSugano","owner":"Anselmoo","description":"A python-solver for Tanabe-Sugano and energy-correlation diagrams","archived":false,"fork":false,"pushed_at":"2025-02-03T21:25:48.000Z","size":24623,"stargazers_count":15,"open_issues_count":9,"forks_count":2,"subscribers_count":3,"default_branch":"master","last_synced_at":"2025-03-15T01:04:53.695Z","etag":null,"topics":["absorption-spectra","complex-ions","d5","energy-correlation-diagrams","python","python3","science","simulation","spectroscopy","tanabe-sugano","uvvis"],"latest_commit_sha":null,"homepage":"","language":"HTML","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"mit","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/Anselmoo.png","metadata":{"files":{"readme":"README.md","changelog":"CHANGELOG.md","contributing":"CONTRIBUTING.md","funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":"CITATION.cff","codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null}},"created_at":"2019-09-06T17:58:21.000Z","updated_at":"2024-12-25T22:55:05.000Z","dependencies_parsed_at":"2023-12-20T14:05:29.579Z","dependency_job_id":"dada0ab1-d63c-4324-b4fb-dc7e69d013b1","html_url":"https://github.com/Anselmoo/TanabeSugano","commit_stats":{"total_commits":156,"total_committers":6,"mean_commits":26.0,"dds":0.05128205128205132,"last_synced_commit":"4f1c8decded5adf25a012db51ee1daa7568a1002"},"previous_names":[],"tags_count":14,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Anselmoo%2FTanabeSugano","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Anselmoo%2FTanabeSugano/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Anselmoo%2FTanabeSugano/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Anselmoo%2FTanabeSugano/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/Anselmoo","download_url":"https://codeload.github.com/Anselmoo/TanabeSugano/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":243841204,"owners_count":20356441,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["absorption-spectra","complex-ions","d5","energy-correlation-diagrams","python","python3","science","simulation","spectroscopy","tanabe-sugano","uvvis"],"created_at":"2024-10-27T11:50:53.559Z","updated_at":"2025-03-17T03:30:34.354Z","avatar_url":"https://github.com/Anselmoo.png","language":"HTML","funding_links":[],"categories":[],"sub_categories":[],"readme":"[![Python Package](https://github.com/Anselmoo/TanabeSugano/actions/workflows/python-package.yml/badge.svg)](https://github.com/Anselmoo/TanabeSugano/actions/workflows/python-package.yml)\n[![Poetry](https://img.shields.io/endpoint?url=https://python-poetry.org/badge/v0.json)](https://python-poetry.org/)\n[![CodeFactor](https://www.codefactor.io/repository/github/anselmoo/tanabesugano/badge)](https://www.codefactor.io/repository/github/anselmoo/tanabesugano)\n[![DOI](https://zenodo.org/badge/206847682.svg)](https://zenodo.org/badge/latestdoi/206847682)\n[![GitHub](https://img.shields.io/github/license/Anselmoo/TanabeSugano)](https://github.com/Anselmoo/TanabeSugano/blob/master/LICENSE)\n[![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)\n[![PyPI](https://img.shields.io/pypi/v/TanabeSugano?logo=Pypi\u0026logoColor=yellow)](https://pypi.org/project/TanabeSugano/)\n[![PyPI - Python Version](https://img.shields.io/pypi/pyversions/TanabeSugano?logo=Python\u0026logoColor=yellow)](https://pypi.org/project/TanabeSugano/)\n[![Downloads](https://static.pepy.tech/badge/tanabesugano)](https://pepy.tech/project/tanabesugano)\n[![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)\n\n\n# TanabeSugano\nA python-based Eigensolver for Tanabe-Sugano- \u0026 Energy-Correlation-Diagrams based on the original three proposed studies of *Yukito Tanabe and Satoru Sugano* for d\u003csup\u003e2\u003c/sup\u003e-d\u003csup\u003e8\u003c/sup\u003e transition metal ions:\n\n1. On the Absorption Spectra of Complex Ions. I\n\n    **Yukito Tanabe, Satoru Sugano**\n    *Journal of the Physical Society of Japan*, 9, 753-766 (1954)\n    **DOI:** 10.1143/JPSJ.9.753\n    https://journals.jps.jp/doi/10.1143/JPSJ.9.753\n\n2. On the Absorption Spectra of Complex Ions II\n\n    **Yukito Tanabe, Satoru Sugano**\n    *Journal of the Physical Society of Japan*, 9, 766-779 (1954)\n    **DOI:** 10.1143/JPSJ.9.766\n    https://journals.jps.jp/doi/10.1143/JPSJ.9.766\n\n3. On the Absorption Spectra of Complex Ions, III The Calculation of the Crystalline Field Strength\n\n    **Yukito Tanabe, Satoru Sugano**\n    *Journal of the Physical Society of Japan*, 11, 864-877 (1956)\n    **DOI:** 10.1143/JPSJ.11.864\n    https://journals.jps.jp/doi/10.1143/JPSJ.11.864\n\nIt provides:\n\n- Tanabe-Sugano- \u0026 Energy-Correlation-Diagrams plotted via `matplotlib`\n- Tanabe-Sugano- \u0026 Energy-Correlation-Diagrams exported as `txt`-file\n- Atomic-Termsymbols and their **Eigen-Energies** for a given 10Dq and oxidation state as exported table via `prettytable`\n- Set-up individually **C/B**-ratios\n- Working with Slater-Condon-Parameters **F\u003csup\u003e2\u003c/sup\u003e, F\u003csup\u003e4\u003c/sup\u003e** instead of Racah-Parameters **B, C**\n- Export of the **Tanabe-Sugano-Diagram** as a `html`-file via `plotly` for interactive use\n\nThe **TanabeSugano**-application can be installed and run:\n\n```console\n    # via PyPi\n    pip install TanabeSugano\n\n    # via pip+git\n    pip git+https://github.com/Anselmoo/TanabeSugano.git\n\n    # locally\n    python setup.py install\n    tanabesugano\n\n    # for plotly-export\n    pip install TanabeSugano[plotly]\n```\n\n\nThe options for the **TanabeSugano**-application are:\n\n```console\n    tanabesugano --help\n\n    usage: __main__.py [-h] [-d D] [-Dq DQ] [-cut CUT] [-B B B] [-C C C] [-n N]\n                   [-ndisp] [-ntxt] [-slater]\n\n    optional arguments:\n    -h, --help     show this help message and exit\n    -d D           Number of unpaired electrons (default d5)\n    -Dq DQ         10Dq crystal field splitting (default 10Dq = 8065 cm-)\n    -cut CUT       10Dq crystal field splitting (default 10Dq = 8065 cm-)\n    -B B B         Racah Parameter B and the corresponding reduction (default B = 860 cm- * 1.)\n    -C C C         Racah Parameter C and the corresponding reduction (default C = 4.477*860 cm- * 1.)\n    -n N           Number of roots (default nroots = 500)\n    -ndisp         Plot TS-diagram (default = on)\n    -ntxt          Save TS-diagram and dd energies (default = on)\n    -slater        Using Slater-Condon F2,F4 parameter instead Racah-Parameter B,C (default = off)\n    -v, --version  Print version number and exit\n    -html          Save TS-diagram and dd energies (default = on)\n```\n\n**Reference-Example** for d\u003csup\u003e6\u003c/sup\u003e for *B = 860 cm\u003csup\u003e-\u003c/sup\u003e* and *C = 3850 cm\u003csup\u003e-\u003c/sup\u003e* as regular `matplotlib`-plot:\n![placeholder](https://github.com/Anselmoo/TanabeSugano/blob/master/examples/dd-diagram_for_d6.png?raw=true)\n\n\n**Reference-Example** for d\u003csup\u003e6\u003c/sup\u003e for *F\u003csup\u003e2\u003c/sup\u003e = 1065 cm\u003csup\u003e-\u003c/sup\u003e* and *F\u003csup\u003e4\u003c/sup\u003e = 5120 cm\u003csup\u003e-\u003c/sup\u003e* as interactive `plotly`-plot:\n\n![placeholder](https://github.com/Anselmoo/TanabeSugano/blob/master/examples/d6_ts_interactive.gif?raw=true)\n\n## Test the TS-diagrams interactively in Google Colab\n\n[![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)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fanselmoo%2Ftanabesugano","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fanselmoo%2Ftanabesugano","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fanselmoo%2Ftanabesugano/lists"}